Thermo Data Manager 4.

3 User Guide
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 Thermo Data Manager 4.3 User Guide

Contents
Contact Information.................................................................................................................. 3
Introduction to Thermo Data Manager .................................................................................. 9
Overview .................................................................................................................................. 9
About This Manual .................................................................................................................... 9
Who Should Use TDM? ............................................................................................................. 9

Chapter 1 User Interface .................................................................................................... 11

Overview ................................................................................................................................ 11
Color Status Indication ............................................................................................................ 11
Interface ................................................................................................................................. 12
Property Form ................................................................................................................... 13
Pure Component Databanks .............................................................................................. 13
Binary Databanks .............................................................................................................. 14

Chapter 2 TDM Basics ........................................................................................................ 15

Start TDM ............................................................................................................................... 15
Open a Saved User Library ..................................................................................................... 15
Explore a Library ..................................................................................................................... 16
Unregister Library ................................................................................................................... 17
Select Databanks .................................................................................................................... 18
Select Components ................................................................................................................. 18

Chapter 3 Data Organization ............................................................................................. 19

Overview ................................................................................................................................ 19
Unary Databank Type ............................................................................................................. 19
Pure Components Databank Type ...................................................................................... 19
Alpha Databank Type ........................................................................................................ 19
COS TALD Databank Type ................................................................................................. 19
Rackett Databank Type ..................................................................................................... 20
BWRS Pure Databank Type............................................................................................... 20
Virial Dat abank Type ......................................................................................................... 20
IDIME R Dat abank Type ..................................................................................................... 20
Binary Databank Ty pe ............................................................................................................. 20
Interaction Parameters for Equations of State ........................................................................... 21
Interaction Parameters for Liquid Activity Coefficient Models ...................................................... 21
Interaction Parameters for Azeotropes...................................................................................... 22
Interaction Parameters for Henry’s Law .................................................................................... 22
Henry's Law ...................................................................................................................... 22

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Thermo Data Manager 4.3 User Guide Contents

Units of Measure Considerations for Henry 's Law ................................................................ 22

Example ..................................................................................................................... 23
Referenc e ................................................................................................................... 24

Chapter 4 User Libraries and Components ..................................................................... 25

Create a User Library .............................................................................................................. 25
Add a New Databank to a User Library ..................................................................................... 25
Delet e a Dat abank from a User Library ..................................................................................... 27
Component Identification ......................................................................................................... 27
Component Names and Color Codes ....................................................................................... 28
Add a Known Component to a Unary Databank ........................................................................ 28
Add a New Component to a Unary Databank ............................................................................ 30
Copy an Existing Component to a New One ............................................................................. 32
Add More Components ...................................................................................................... 34
Update Component Det ails ................................................................................................ 37
Add Petro Components ..................................................................................................... 38
Add a Component Pair to a Binary Databank ............................................................................ 40
Add More Pairs ................................................................................................................. 42
Modify Component Data in the User Library .............................................................................. 43
Delet e a Component ............................................................................................................... 43

Chapter 5 Local Library File ............................................................................................... 45

Overview ................................................................................................................................ 45
Description ............................................................................................................................. 45
Illustration ......................................................................................................................... 45
Creating a local library ............................................................................................................. 46

Chapter 6 Plots..................................................................................................................... 49
Overview ................................................................................................................................ 49
Plot a Single Component Property ........................................................................................... 49
Change the Temperature Range .............................................................................................. 50
Add a Component to a Plot ...................................................................................................... 50
View Plots for Two or More Properties ...................................................................................... 51
Estimate Property Values ........................................................................................................ 51
Export the Plot Values to Excel ................................................................................................ 52

Chapter 7 Advanced Topics ............................................................................................... 53

Global Settings ....................................................................................................................... 53
Component Filter .................................................................................................................... 54
Search on Component Name ............................................................................................. 54
Search on Component Formula.......................................................................................... 54
Search on Alias ................................................................................................................. 54
Search on Family Group .................................................................................................... 54
Sort Components .............................................................................................................. 54
Export Libraries, Databanks and Components .......................................................................... 54

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Contents Thermo Data Manager 4.3 User Guide

Import Libraries ....................................................................................................................... 55

Import DE CHEMA files ...................................................................................................... 56
Import ThermoML Files ...................................................................................................... 57
Import DIPPR Files ............................................................................................................ 60
Import Databanks and Components ......................................................................................... 61
Validate Input Specifications .................................................................................................... 62
Customize the Property Table .................................................................................................. 63
TDM App Log ......................................................................................................................... 65

Chapter 8 Regress............................................................................................................... 67
Overview ................................................................................................................................ 67
Open the Regress Utility.......................................................................................................... 68
Create a Regress Case ........................................................................................................... 69
Enter Data for a Regress Case ................................................................................................ 71
Change Units of Measure for Regress Case ............................................................................. 72
Data Set Dialog....................................................................................................................... 75
Data Setup ....................................................................................................................... 75
Data Table ........................................................................................................................ 76
Table Generator ................................................................................................................ 78
Table Generation Functionality ..................................................................................... 79
Calculation Option Dialog ........................................................................................................ 80
Fugacity Approach ............................................................................................................ 82
VLLE and LLE Cases ........................................................................................................ 82
KValue Approach .............................................................................................................. 83
Solver Setup Dialog ................................................................................................................ 83
Scenario Dialog ...................................................................................................................... 84
Scenario Setup ....................................................................................................................... 85
VLE Case ............................................................................................................................... 85
VLLE Case ............................................................................................................................. 86
LLE Cas e ............................................................................................................................... 87
Regression ............................................................................................................................. 88
Open Regression File ........................................................................................................ 90
Import Data in Regression ................................................................................................. 91
NONLIB Card Utility ................................................................................................................ 91
Import a Keyword File Containing NONLIB Cards ..................................................................... 94
Other Features of the NONLIB Card Utility................................................................................ 94

Chapter 9 Batch Processing for TDM Regress ............................................................... 97

Introduction to Batch File Processing ........................................................................................ 97
Use the Batch File Proc essor................................................................................................... 97
Batch File Syntax Specification ................................................................................................ 97
Examples of Diagnostics Messages ....................................................................................... 100
Examples of Batch Files ........................................................................................................ 100

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Thermo Data Manager 4.3 User Guide Contents

Chapter 10 Components and Thermodynamics Window for Regress ...................... 103

Library Tab ........................................................................................................................... 104
Components ................................................................................................................... 104
Reload Component Data ................................................................................................. 107
Databanks ...................................................................................................................... 107
Method Tab .......................................................................................................................... 108
Thermodynamic Dat a ...................................................................................................... 109
Trans port Data ................................................................................................................ 111
File Tab ................................................................................................................................ 112

Chapter 11 Property Synthesis........................................................................................ 115

Open the Property Synthesis Utility ........................................................................................ 115
Print Results ......................................................................................................................... 121
Draw a Molecular Structure ................................................................................................... 121
SMILES ................................................................................................................................ 122
Info about Property................................................................................................................ 123
Select Units .......................................................................................................................... 124
Experimental Data and Calc ulation Options ............................................................................ 125
Component Property Mapping ............................................................................................... 126
Fixed and Point Properties ............................................................................................... 126
Temperat ure-Dependent Properties ................................................................................. 126

Fill from Structure ................................................................................................................. 127

Glossary ................................................................................................................................. 137

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 Thermo Data Manager 4.3 User Guide

Introduction to Thermo Data Manager

Overview
Accurate physical and thermodynamic component data for design and operation play a key role in any
Chemical Process Industry (CP I). More often than not, there is a need for the engineer to create an
extensive, dedicated and controllable component database. The Thermo Data Manager (TDM) provides
the engineer with tools to build a customized component database. Essentially, TDM is a housekeeping
tool to build and manage component data.
The component databases can contain pure component data or binary interaction data for liquid activity
methods or Equation of State (EOS ) methods, Henry’s constants, and UNIFA C group parameters.
The commercial version of TDM includes other widely used databases founded by SimSc i, namely:
 The SIMS CI Pure Component Database
 The PROCESS Database
 The OLILIB Electrolyte Database
 The BIO component Database

About This Manual

The TDM User Guide provides systematic instructions for using Thermo Data Manager to view system
libraries, and to create and modify user libraries required for a simulation.
This User Guide includes sections on the following:
 The User Interface
 User libraries and Databanks
 Instructions to add, edit, and delete components of both unary and binary databank type required for
a simulation.
It also covers other additional capabilities available with the application.
 Exporting libraries, databanks and component data, and saving them as *.txt or *.xml files
 Importing a component or databank from an *.xml file
 Plotting single and multi-component data

Who Should Use TDM?

The system libraries meet most requirements for physical property and thermodynamic data. However,
on specific occasions, a user may want to create a component user library when:
 Component properties are missing from the system libraries.
 The user wants to avoid having to enter the same component or thermodynamic data for several
simulations.
 The user wants to make specific property data mandatory.
 The user wants to calculate with experimental values.

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Thermo Data Manager 4.3 User Guide Introduction to Thermo Data Manager

 The user wants to add components not available in the system libraries.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 1
User Interface
In This Chapter
Overview...................................................................................................................................... 11
Color Status Indication .................................................................................................................. 11
Interface....................................................................................................................................... 12

Overview
The TDM GUI allows the user to perform various operations for a more efficient housek eeping of the file
level operations, as well as for logical section level operations within the files. These activities include,
but are not limited to, the abilities to:
 Create new user libraries
 Open existing libraries
 Display databanks in libraries
 Delet e databanks
 Display components in databanks
 View and modify component data of a user-defined databank.

Color Status Indication

TDM uses color codes to convey the status of input data. Table 1 shows the colors and their meanings.
Table 1 Data Entry Status Colors

Red Data or action is required

Green Default data or action, user may override
Blue User-supplied data, entry satisfied

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Thermo Data Manager 4.3 User Guide User Interface

Interface
Figure 1 shows a typical TDM GUI, with Unary Databanks selected, and the five tabs appropriate to
Unary databanks visible on the right side of the screen. If the user had selected Binary databanks, the
three tabs appropriat e to Binary dat abanks would be visible instead.

Figure 1 TDM Graphical User Interface

Databank Browser
The Databank Browser lets the user select a databank type along with the respective databanks. The
types of databanks available are Unary and Binary. Each dat abank type is a collection of databanks.
For example, the Unary databank type has Pure Components, Alpha, Rackett, and Costald
databanks.
Library Browser
The Library Browser displays the available system and its user libraries along with the databanks in the
system and their user libraries. System libraries appear first under t he Registered Libraries branch, and
then user libraries appear in the same branch. Any third -party libraries appear in the Reference
Libraries branch.
Component Viewer
The Component Viewer displays the components available in the selected databank for the particular
databank type. The user can open the databank from the Library Browser.
Component Filter
The Component Filter lets the user search for the desired component by using the component’s Name,
its Alias, or its Formula.
Status Bar
The Status Bar displays the location of the system or user library and the selected databank. It also
displays the name of the component selected in the component viewer.

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User Interface Thermo Data Manager 4.3 User Guide

View Option
The View Option lets the user view only the checked components in user or system libraries.
Tool Tip
The mouse cursor, when it hovers over the system and user libraries, displays the Read and Write
permissions available for the library. It also shows the available databank types and databanks in the
library.

Property Form
When the user selects either a pure component databank or a binary databank, TDM displays data in the
Property Form, as shown on the right side of Figure 1. The Property Form shows properties and data for
both selected and checked components. The tabs offe r controls with which the user can review and
modify the data of pure components, or can review and modify the binary interaction parameters for
binary databanks.
The five tabs available for Unary Databanks are Ba sic, TempDep, Fixed, UNIFAC and Custom.
The three tabs available for Binary Databanks are Data, Summary and QuickEntry.
The tabs of the Property Form are available only for components in Registered Libraries. The tabs and
their controls are dis abled for Reference Libraries.

Pure Component Databanks

The Pure Component Databanks have several tabs of controls that appear on the right -hand side of the
window whenever the user has selected Unary Databanks.
Basic Tab
The Ba sic tab displays the data of the selected and checked components. By default, the first
component of a databank is selected and its data displayed in the selected components grid. To view
and modify the component data, the user must check the component’s checkbox in the component
viewer. TDM then loads the checked component’s data, which the user can view and modify on ot her
tabs.
TempDep Tab
The TempDep tab allows the user to view and set coefficients for the temperature -dependent properties
of the selected pure component. Clicking the button creates a plot of the component dat a. Refer
to the Plots section for further details.
Fixed Tab
The Fixed tab has controls with which the user specifies the Critical Properties, the Molecular
Constants, the Heat/Energy Data, the Miscellaneous Properties and other temperat ure-independent
properties of pure components. It also has controls for modifying the Standard Liquid Densi ty and
Normal Boiling Point.
UNIFAC Tab
The UNIFAC tab has controls with which the user can define the UNIFA C structures for the selected
component, and can then use these structures to fill in missing information for a component.
Custom Tab
On the Custom tab, the user can customize the property data of pure components in a spreadsheet
format. The customization feature allows the user to select and modify one or more fixed properties,
except temperature-independent properties, of a pure component. The user can also export the data to
an Excel spreadsheet. Refer to the Local Library File.

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Thermo Data Manager 4.3 User Guide User Interface

Binary Databanks
The Binary Component Databanks have several tabs of controls that appear on the right -hand side of the
window when the us er selects Binary Dat abanks.
Data Tab
The Data tab shows the data for component j with respect to the reference component i.
Summary Tab
The Summary tab displays the summary of interaction paramet ers for all the checked components.
QuickEntry Tab
On the QuickEntry tab, the user can add a new component pair to a binary dat abank and edit its data.
The tab also displays the form of the equation. For ex ample, if the binary dat abank type is NRTL, the
Equation Format control displays the number of parameters for the corres ponding databank type.

Note: The user may not directly modify the data in system libraries. However, the user can modify data
after copying or adding it to a user library.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 2
TDM Basics
This section explains the steps necessary to start working with the Thermo Dat a Manager application.

In This Chapter
Start TDM .................................................................................................................................... 15
Open a Saved User Library ........................................................................................................... 15
Explore a Library .......................................................................................................................... 16
Unregister Library ......................................................................................................................... 17
Select Databanks ......................................................................................................................... 18
Select Components....................................................................................................................... 18

Start TDM
There are several ways to start TDM from wit hin a SIMS CI application:

1. The user clicks the button on the application toolbar to open the Components and
Thermodynamics GUI window.
2. On the Library tab, the user can click the Manage Component Data button to open the TDM GUI
window.
3. On the Methods tab, the user can click the Manage Binary Data button to open the TDM GUI
window, set to view, create, or edit the binary interaction parameters.

4. The user can click the button on the toolbar of the application to open the default TDM GUI
without having to go through the Components and Thermodynamics GUI window,
The default databank type is Unary and the default databank is Pure Components. The default system
library and its databanks appear highlighted in green.

Open a Saved User Library

1. In the TDM GUI, the us er opens the File menu and the Open item.

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Thermo Data Manager 4.3 User Guide TDM Basics

2. TDM opens a Windows Explorer window that lists all the user libraries in the default location, as
shown in Figure 2. To narrow the search, the user can select the file type at the bottom of the
window. User libraries have the exte nsion .lb1.

Figure 2 Opening an Existing Library

3. The user selects the desired library, and clicks the Open button.
4. The user can view, import, and possibly modify the library, depending upon the file system security
and the given library’s password-protected access level.

Explore a Library
The user can see a list of all the databanks in a library.
1. In the Library Browser, the user hovers the mouse cursor over the library name.

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TDM Basics Thermo Data Manager 4.3 User Guide

2. TDM displays a pop up list that contains the information about the databanks and their types for that
library, as shown in Figure 3.

Figure 3 Databank Information in a Library

3. The list closes when the us er moves the mouse cursor away.

Unregister Library
The user can unregister an opened user library or reference library from the Library Browser.
1. The user selects the open Library from the Library Tree displayed in the Library Browser.
2. The user right-clicks and selects the Unregister Library menu item, as shown in Figure 4; or from
the File menu, the user selects the Unregi ster menu item.

Figure 4 Right-Click Menu

3. The Library closes.

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Thermo Data Manager 4.3 User Guide TDM Basics

Note: When the user closes a library, it disappears from the list of libraries, but TDM does not
physically delete it from the disk. The user can reopen a closed library later. To delete a library
permanently, the user must first close it within TDM, and then delete it through Windows Explorer.

Select Databanks
To run a simulation, the user can choose Unary (Pure components, Alpha, COS TALD, Rackett, BWRS
Pure, and Virial), Binary (various Equation of State methods), Azeo, and Henry’s databank types. These
databank types contain pure component data and binary inte raction parameters data.
1. The user selects the desired databank type.
2. The user selects the databank from the drop -down list. Each databank type has a set of databanks.
3. The library form displays the databanks for the selected databank type, in all the opened libraries.

Select Components
1. The user selects and clicks the databank in the opened libraries listed in the library browser. The
components for the selected databank appear in the component viewer form.
2. The us er checks the desired components to view t heir properties. The user can check more than one
component.
There are two ways to select a component in TDM.
 The user can select a component by clicking it. This action highlights the entire component row.
 The user can select a component by selecting the check box next to the component.
The user can select only one component at a time by clicking, but many components at a time by
checking. Property tabs such as the Fixed tab, that display several component properties
simultaneously, use checked components. Tabs such as the TempDep tab, that display single
component property, use selected components. For binary data, the selected component is the i
component and the checked components are the j components.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 3
Data Organization
In This Chapter
Overview...................................................................................................................................... 19
Unary Databank Type ................................................................................................................... 19
Binary Databank Ty pe................................................................................................................... 20
Interaction Parameters for Equations of State ................................................................................. 21
Interaction Parameters for Liquid Activity Coefficient Models ........................................................... 21
Interaction Parameters for Azeotropes ........................................................................................... 22
Interaction Parameters for Henry’s Law .......................................................................................... 22

Overview
TDM organizes the components and their data int o system libraries and user libraries. The commercial
version of TDM supplies system libraries that include the data compiled by SimSci. User libraries store
any custom or modified data. These libraries host one or more Dat abanks. The system libraries have the
OLILIB, PROCESS, and SIMS CI dat abanks, which are c omprehensive and widely used for their critically
evaluated pure component physical properties.
Each databank is either a Unary Databank Type or a Binary Databank Ty pe. TDM classifies the Unary
and Binary databank types further, based on their component properties.

Unary Databank Type

Pure Components Databank Type
Pure component dat abank type contains the physical, fixed and temperature dependent properties of
components.

Alpha Databank Type

The pure component alpha formulations are used for methods that derive from the cubic equation of
state. The Alpha function controls the pure component properties vapor pressure, enthalpy and entropy.
Alpha formulations are available with all cubic equations of state.
The user can choos e from eleven different alpha formulations for cubic equations of state: SRK, PR,
Modified S RK or PR, or UNIWAALS and so on.
Each component I has a series c1, c2, c3, and so on, of dimensionless coefficients for each cubic
equation of state. These coefficients define the alpha correlation for that component. Each cubic
equation of state can have different alpha formulation for that c omponent.
More information on this method and applicability is available in the PRO/II Reference Manual.

COSTALD Databank Type

The Corresponding States Liquid Density method (COS TALD) accurately predicts the liquid densities of
light hydrocarbon mixtures. The method uses two correlating parameters for each component in the
mixture, a characteristic volume and a tuned acentric factor, bot h chosen so that the SRK equation best
matches the vapor pressure data.

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Thermo Data Manager 4.3 User Guide Data Organization

The PRO/II Reference Manual gives more information on this method and its applicability.
The COS TALD databank type consists of parameters for critical temperature, acentric factor and critical
volume. The user may override all the COS TALD parameters here for a specific method set. COSTA LD
uses the parameter Vc as a characteristic volume, not as a critical volume, and retrieves it from the
COS TALD Databank. However, the equations use pure component critical volumes when the
characteristic volume is not supplied or is missing from the COS TA LD databank.
The user can also view the pure component properties for all the checked components in that selected
databank.

Rackett Databank Type

The Rackett method (RACKE TT) predicts liquid densities. The method is applic able to most systems of
light hydrocarbons. Equations relate the critical temperature Tc, the critical pressure P c, and the Rackett
parameter for the mixture, all to compute the li quid density.
TDM dat abanks contain Rackett parameters for many components.
The PRO/II Reference Manual gives more information on this method and its applicability.

BWRS Pure Databank Type

In 1940, Benedict, Webb and Rubin first proposed an equation of state to predict liquid and vapor
properties at high temperatures, and to correlate vapor-liquid equilibria for light hydrocarbon mixtures.
This original (BWR) equation of state, however, provided poor results at low temperatures and around
the critical point.
To improve the accuracy of this equation in predicting thermodynamic properties for light hydrocarbons
in the cryogenic liquid, gas, and dense fluid regions, and at high temperatures, Starling modified the
BWR equation in 1973.
The BWRS equation of state can predict pure -component properties for light hydroc arbons very
accurately when experiment al data covering entire ranges are available.
The equation has difficulty predicting properties for heavy hydrocarbons and polar systems.
The BWRS equation does not satisfy the critical constraints, and is therefore inferior to c ubic equations of
state when applied to the critical and supercritical region.

Virial Databank Type

The Truncated Virial equation of state is an expansion about the compressibility factor of an ideal gas. It
calculates vapor fugacity coefficients for vapor equilibrium calculations. The virial equation of state can
provide reliable estimates of vapor-phase fugacity coefficients only at low pressures or high
temperatures

IDIMER Databank Type

The IDIMER equation of state is useful for systems where dimers form in the vapor phase, e.g.,
carboxylic acid systems. It predicts vapor fugacities, vapor e nthalpies, vapor entropies and vapor
densities.

Binary Databank Type

The accuracy of correlating vapor-liquid equilibrium data using a cubic equation of state can be improved
further by choosing an appropriate mixing rule for calculating a and b in t he CEOS. The binary interaction
parameter Kij corrects the geomet ric mean rule of parameter a in the general cubic equation of state.
Each activity coefficient and equation-of-state model has a large databank of binary interaction
parameters suitable for modeling chemical systems. TDM retrieves and dis plays these binary
parameters for a selected thermodynamic method in a selected databank.

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Data Organization Thermo Data Manager 4.3 User Guide

Interaction Parameters for Equations of State

Equations of state for phase-equilibrium calculations apply to wide ranges of temperature and pressure
conditions. They can als o calculate all the related thermodynamic properties, such as enthalpy and
entropy. The reference state for bot h the vapor and liquid phase is the ideal gas, and deviations from the
ideal-gas state are determined by calculating fugacity coefficients for both phases. Cubic equations of
state in particular can predict critical and supercritical conditions quite accurat ely. The PRO/II Reference
Manual gives more details.
For systems that have two or more components, the binary interaction parameters are available for the
following equation of state models:
 SRKO – Soave-Redlich-Kwong Equation of State
 SRKM – Modified SRK
 SRKS – SRK - S IMSCI
 SRKP – SRK - Panagiot opoulos-Reid
 SRKH – SRK -Huron-Vidal
 PRO – Peng-Robinson
 PRH – P R-Huron-Vidal
 PRM – Modified PR
 PRP – PR-P anag-Reid
 PPR78 - Predictive Peng-Robinson
 IDIMER - Ideal Dimerization
 BWRS - Benedict-Webb-Ruben-Starling
TDM treats each model as a distinct Databank type.
The user can enter the parameter. TDM retrieves the parameter values from the Databank and displays
them in the appropriate property grid of the Binary tab.

Interaction Parameters for Liquid Activity Coefficient Models

Liquid activity coefficient methods for phase equilibrium calculations differ at a fundamental level from
Equation of State (EOS) methods. EOS methods compute fugacity coefficients (referring to an ideal -gas
state) for both vapor and liquid phases. In activity coefficient methods, the re ference state for each
component in the liquid phase is the pure liquid at the temperature and pressure of the mixture. It is often
more convenient and accurate to us e this approach when the liquid phase is a mixture of components
which do not differ greatly in volatility. It is also often easier to describe strongly nonideal systems with a
liquid activity coefficient model than with an equation of state. The PRO/II Reference Manual gives more
details.
For systems that have two or more components, the binary interaction parameters are available for the
following equation of Liquid Activity Coefficient models:
 NRTL – Non Random Two Liquid model
 NRTLLL – Non Random Two Liquid model for Liquid -Liquid
 UNIQ – UNIQUA C model
 UNIQLL – UNIQUA C model for Liquid-Liquid
 UNIFAC – UNIFA C model
 WILSON – WILSON model

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Thermo Data Manager 4.3 User Guide Data Organization

TDM treats each model as a distinct Databank type. The dat a available in TDM appears when the user
opens the corresponding component.

Interaction Parameters for Azeotropes

For systems that have two or more components, the Binary Azeotropic dat a is available in the system
library. The user can view the Azeotrope data just as in any other library.

Interaction Parameters for Henry’s Law

Henry's Law
When liquid activity methods are used, the standard state fugacity for a component is the fugacity of the
component as a pure liquid. This basis is not very useful for dissolved gases, especially when they are
above their critical temperature. Therefore, it is more convenient to use a standard state defined at
infinit e dilution. Henry’s Law may be used to accomplish this. The Henry’s Law approach is also useful
for repres enting trace solutes such as organic pollutants in water.
Thermodynamically, the Henry's constant of a light gas (solute) i in a solvent j is defined as the
infinit e-dilution limit of the ratio of fugacity to mole fraction:

fi
H ij  lim
x j 1 x
x 0 i
i

Unless the pressure is high or there is vapor phase association, the fugacity may be replaced by the
component partial pressure, yi P, where yi is the component vapor mole fraction and P is the system
pressure.
SIM4ME Thermo correlates Henry's constants to the following functional form:

ln H ij   C1   C3 ln T   C4 P
C2
T
where,
T = temperature, in Kelvin
P = pressure, in kPa
Hij = Henry’s constant, in kPa/mole fraction
The correlation coefficients may be read from the Henry databanks.

Units of Measure Considerations for Henry's Law

It is important that correlation coefficients C1 , C2 , C3 , and C4 stored in Henry databanks be consistent with
the assumption that T is in Kelvin, P is in kPa and Hij represents kPa/mole fraction. Howe ver, these
coefficients have been regressed using different units of measure (UOM). Usually it is possible to convert
the coefficients from their original UOM system to the Kelvin-kPa basis. To be more specific, the Henry
correlation is available in the form

ln H ij ,uom   C1   C3 ln Tuom   C4 Puom

C2
Tuom

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Data Organization Thermo Data Manager 4.3 User Guide

Here Tuom and Puom represent temperature and pressure expressed in units of measure possibly different
from Kelvin and kPa. Moreover, we assume that Hij,uom has the same pressure units of measure as Puom.
Further, suppose that Tuom and Puom can be converted to Kelvin and kPa, respectively, with the formulas

TKelvin  T Tuom
PkPa   P Puom
where  T and  P represent conversion factors. Then the Henry correlation can be rewritten as

ln H ij ,kPa   C1, Bank 

C2, Bank
 C3, Bank ln TKelvin   C4, Bank PkPa
TKelvin
The coefficients C1,Bank, ,…, C4,Bank repres ent the values to be stored in the Henry bank. They are
obtained from the original coefficients as follows:

C1, Bank  C1  ln  P   C3 ln  T 
C2, Bank   T C2
C3, Bank  C3
C4
C4, Bank 
P
The conversion factors  T and  P for various units are given next:

Tuom K R

T 1 0.55555556

2 2
Puom kPa psia atm kg/cm bar mbar dyne/cm in Hg

P 1 6.89476 101.325 98.0665 100 0.1 0.0001 3.38639

2
Puom MPa N/m Pa psf torr in H2O mm H2O ft H2O

P 1000 0.001 0.001 0.0478803 0.13332237 0.24884327 0.00979698 2.98611

Example
Conv. Factor
Tuom R 0.55555556
Puom psia 6.89476

Original UOM Ci,Bank

C1 152.4 142.575028
C2 -8000.0 -4444.44444
C3 -20.0 -20

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Thermo Data Manager 4.3 User Guide Data Organization

C4 1.00E-03 1.45038E -04

Reference
1. Prausnitz, J.M., Lichtenthaler, R.N., and Gomes de Azevedo, E., 1986, Molecular Thermodynamics
of Fluid Phase Equilibria, 2nd edition, Prentice Hall, Englewood Cliffs, NJ, Chapter 8.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 4
User Libraries and Components
With TDM, the user can build a customized library that contains pure component data, along with unary
and binary thermodynamic parameters.
The system libraries cover most physical property and thermodynamic data requirements. However, the
user may want to create a component user library for any of thes e reasons:
 The user needs certain properties that the system libraries lack.
 The user wants to modify data for components found in the protected system libraries.
 The user wishes to avoid having to enter the same component and thermodynamic data for several
simulations.
 The user wants to make specific property data mandatory for a given project.

Note: A User Library may contain more t han one databank. By default, user libraries have read and write
permissions. User library names appear in blue.

In This Chapter
Create a User Library .................................................................................................................... 25
Add a New Databank to a User Library........................................................................................... 25
Delet e a Dat abank from a User Library........................................................................................... 27
Component Identification............................................................................................................... 27
Component Names and Color Codes ............................................................................................. 28
Add a Known Component to a Unary Databank .............................................................................. 28
Add a New Component to a Unary Databank .................................................................................. 30
Copy an Existing Component to a New One ................................................................................... 32
Add a Component Pair to a Binary Databank .................................................................................. 40
Modify Component Data in the User Library ................................................................................... 43
Delet e a Component ..................................................................................................................... 43

Create a User Library

1. In the TDM GUI, the us er selects the File menu and then New.
2. TDM displays a window, into which the user enter the name of the new user library. TDM offers to
store the new library in the default folder C:\Documents and Settings\<username>\Application
Data\SIMSCI\ TDM, but the user can store the library in any other location.
3. The new library appears in the library browser control.

Add a New Databank to a User Library

Before adding a new databank to a user library, the user must select a databank type and databank. The
user can add a databank to any library to which the user has writ e access.
1. The user selects a User Library.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

2. From the Tool s menu, the user s elects Add and t hen the Databank menu item, or right-clicks on the
User Library and selects the Add New Databank menu item, as shown in Figure 5.

Figure 5 User Library Right-Click Menu

3. One of the following Databank Name windows appears depending on whether a single bank, or
multiple bank, format is used.
a. The window shown in Figure 6a appears for banks supporting the single bank format.

Figure 6a Databank Window – Single Bank

b. The window shown in Figure 6b appears for banks s upporting the multiple bank formats.

Figure 6b Databank Window – Multiple Bank

4. Depending on the bank format used, the user does one of the following:
 If single bank format is used, the user enters a name for the new Databank and clicks the OK
button.
 If multiple bank format is used, the user enters a name for the new Databank, selects the bank
format* (if applicable for a databank-type) and clicks the OK button.
The databank name can be up to eight characters long.
5. The new Databank appears in the use r library.
You may find the following information useful:
 Bank format* refers to the different number of parameters that are s upported for a dat abank type. For
example, for NRTL/NRTLLL databank-type, there are two formats supported: 8 parameters and 14
parameters.
 New BWRS databanks created in TH3.5p and earlier versions are usable in TH3.6dev.

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User Libraries and Components Thermo Data Manager 4.3 User Guide

 New BWRS databanks created in TH3.6dev are visible in TH3.5p, but the second binary interaction
parameter (bij) will not be visible.
 New NRTL/ NRTLLL databanks created in TH3.5p are visible in TH3.6dev.
 New NRTL/NRTLLL databanks created with 14-parameter bank format in TH3.6dev are not visible in
TH3.5p.
Refer to the Plots section for information on importing and exporting a databank to a user library.

Delete a Databank from a User Library

The user can delete bot h Unary and Binary Databanks from a user library.
1. The user selects the databank to delet e from the library.
2. The user right-clicks on the databank and selects the Delete Databank menu item.
TDM prompts for confirmation, as shown in Figure 7.

Figure 7 Deleting a Databank

3. The user clicks the Ye s button to delete the Databank from the library.

Component Identification
The user must be aware of how TDM identifies components in the databanks.
1. The Name is simply a descriptive name for the component that appears to the user. TDM does not
use the Name internally to identify or locat e the component.
2. The Library ID are short names with which the user can identify and look up components in the
library. Therefore, every Library ID must be unique. The user can provide each component with up
to twelve Library ID, of eight characters each.
3. The CAS number also serves to look up components, so it also must be unique.
When managing databases, it is standard practice to assign a unique object identifier to each object in
the database. This prevents any ambiguity in the identities of objects. In the component databan ks, the
SIMSCI ID serves as this unique object identifier.
If the user adds Water as a known component to a user databank, this Water component shares the
same SimSci ID as the instances of Water in the P ROCESS and S IMSCI databanks. TDM recognizes
the component as Water when the user dat abank is included in the component search order in any
application, and the component inherits any interaction data supplied for Water in any binary databank.
If the us er adds a new component, based on Water, to a user databank, TDM gives the new component
a different SIMSCI ID, and therefore considers it to be a different component. The user must give this
new component one or more different Library ID names, which must all be different from any other
Library ID names in the databank, including those for Water. The new component cannot use the CAS
number for Water, because this would result in a conflict. The new component does not inherit any of
Water’s interaction data, so the user must enter any such data for the new compo nent.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

When a user creates new components in a user databank, TDM assigns SIMSCI ID numbers to the new
components sequentially, so that each one gets a unique value. If the us er creates more than one user
library, and plans to employ the libraries toget her in the same simulation, the user must manually
manage the SIMSCI ID numbers. TDM cannot know every user library in use, or which ones the user
may want to use together.
If two components in two user libraries represent the same actual compound, the user must assign the
components the same SIMSCI ID. Conversely, two different components must have different SIMSCI
IDs, even if the components are in different libraries. This restriction does not apply as long as the user
never tries to employ two user libraries with user components in a single simulation.
When the user creat es a brand new component, or creates a new component based on an existing
component, TDM gives the component the next sequential SIMSCI ID. The user can change the value of
the SIMSCI ID. However, the user must make any such change before leaving the Add User
Component dialog. Once the user has clicked the OK button, the SIMSCI ID for that component is
permanent.

Component Names and Color Codes

In the library, the component names appear in black, green or magenta colors.
The color black indicates that pure component dat a is available in both unary and binary databanks.
The color green indicates pure component dat a is available only in the unary dat abank of a
system-defined library.
The color magenta indicates that pure component data of unary data type is available in a databank
other than its own databank but wit hin the same library.

Note: When the component name appears in green or magenta, the pure component information does
not appear.

Add a Known Component to a Unary Databank

The user can add known components to a unary databank, keeping in mind the rules for unique
component identifiers, given in the section on Component Identification.
Before adding a known component to a databank, the user selects a databank type.
1. The user selects a Databank from the user library.
2. From the Tool s menu, the user selects Add and then the Known Component menu item, or
right-clicks on the Databank and selects the Add a Known Component menu item. The right-click
menu appears in Figure 8.

Figure 8 Work with Databanks

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User Libraries and Components Thermo Data Manager 4.3 User Guide

3. The Add Known Component window appears, as shown in Figure 9.

Figure 9 Add Known Component

4. The user selects the databank into which to add the component.
5. The user types the Alias or browses for the component to add. If the user clicks the browse button,
TDM opens the Select Component dialog shown in Figure 10.

Figure 10 Selecting a Component

6. The Select Component dialog lists each component with its Full Name, its Alias, and its Formula.
The user double-clicks on the desired component.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

7. To narrow the search, the user can type text into the Full Name Filter, the Alias Filter, or the
Formula Filter, located above the column of the same name. TDM shows only the components that
have matching initial letters. Figure 11 shows the Formula Filter reducing the number of
components displayed to only those that have an alias that contains the letter Q.

Figure 11 Filter Component Names, Formulas or Aliases

By this method, the user can add only one component at a time to the Databank. To add several
components at one time, the us er can select one or more compo nents in the component view window,
using the <Control> or <Shift> keys as needed, then drag and drop the components onto the user
databank.
Refer to Advanced Topics on importing and exporting a component to a dat abank.

Add a New Component to a Unary Databank

The user can add new components to a unary databank, keeping in mind the rules for unique c omponent
identifiers, given in the section on Component Identification.
Before adding a new component to a unary databank, the user must select the unary databank type.
1. The user selects a Databank from the user library.
2. From the Tool s menu, the user selects Add and then the New Component menu item, or
right-clicks on the Databank and selects the Add a New Component menu item.

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User Libraries and Components Thermo Data Manager 4.3 User Guide

3. The Add User Component window appears, as shown in Figure 12.

Figure 12 Add User Component Window

TDM aut omatically generates the SIMSCI ID for the component. The user can edit the SIMSCI ID,
keeping in mind the rules for unique component identifiers given in the section on Component
Identification.
1. To revert to the standard SIMSCI ID for this component, the user clicks the Reset button. Onc e the
user clicks the OK button, the SIMSCI ID for this component becomes permanent.
2. The user enters the new component’s Alia s, its Name, its Formula and its CAS Number. The result
should look like Figure 13.

Figure 13 Automatically Generated SIMSCI ID

3. The user can ent er a maximum of twelve alias es, separat ed by commas. An alias name should not
be longer than eight characters.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

4. The user clicks the OK button to save the new component in the unary databank.
5. If the user does not know the CAS Number, this field can be left blank, but TDM shows the error
message of Figure 14.

Figure 14 Invalid CAS Number

The user needs to click the Yes button to continue.

The section on Advanced Topics on page 53 gives more information on importing a component from a
databank and exporting a component to a databank.

Copy an Existing Component to a New One

The user can add to a databank one or more new components bas ed on existing components, keepi ng in
mind the rules for unique component identifiers that described in the section on Component
Identification.
Before adding a new component based on an existing component to a user library, the user must select
a databank type and databank. The user selects the base component, but TDM generates a new library
ID and requires the user to ent er at least one new alias. TDM copies the remaining data and the user
starts the modifications from that point.

Note: The user can add the new component only to Pure Component Dat abanks of Unary Data type.

1. The user selects a Databank from the user library.

2. From the Tool s menu, the user selects Add and then the New Component Ba sed On menu item,
or right-clicks on the Databank and select the Add New Component Ba sed On menu item.
3. TDM opens the Select Known Component dialog shown in Figure 15.

Figure 15 Add Component by Copy

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User Libraries and Components Thermo Data Manager 4.3 User Guide

4. The user selects the Databank and browses for the component Alias, then clicks the OK button.
5. TDM copies the Name, the Formula and the SIMSCI ID of the selected component, as shown in
Figure 16. TDM prefixes the string Copy_of_ to the component name.

Figure 16 Copy of Component

6. The user must specify a unique alias name for this copied component, to differentiate it from the
parent components in the databank.
7. If the user does not know the CAS Number, this field can be left blank, but TDM shows the error
message of Figure 14
The user can edit the SIMSCI ID, keeping in mind the rules for unique component identifiers given in
the section on Component Identification.
8. To revert to the standard SIMSCI ID for this component, the user clicks the Reset button.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

Add More Components

The user can copy components from one databank into another. The source databank can be any kind,
but the target databank can only be a user library. Figure 17 shows a user library that has one dat abank
with two components.

Figure 17 User Databank Before Dragging and Dropping Components

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User Libraries and Components Thermo Data Manager 4.3 User Guide

Figure 18 shows the user having opened a system databank and selected several components, then
dragging them to the us er databank.

Figure 18 User Databank While Dragging and Dropping Components

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Thermo Data Manager 4.3 User Guide User Libraries and Components

Figure 19 shows the user databank after the user dragged and dropped five components in it.

Figure 19 User Databank after Dragging and Dropping Components

The user opens the source databank and selects one or more components, using the <Control> or
<Shift> keys as needed, and then drags the components to the user databank. W hen the us er lets go the
mouse button, TDM opens the user databank and shows the list of components, which now includes
those that the user dragged and dropped.
If the user databank already contains the component that the user drops, TDM displays the Compo nent
Override window as shown in Figure 20.

Figure 20 Component Override Window

The user clicks the OK button or the Cancel button as needed.

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User Libraries and Components Thermo Data Manager 4.3 User Guide

Update Component Details

The user can update some of the details of a component in a user databank. Figure 21 shows the user
opening a user databank, selecting a component, and right -clicking on it. Then the user selects the
Update Component Details item from the right-click menu.

Figure 21 Select Component and Update Details

TDM opens the Update Component Details window, as shown in Figure 22.

Figure 22 Update Component Details Window

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Thermo Data Manager 4.3 User Guide User Libraries and Components

The user can change the component Name, Formula and CAS number. When finished, the user clicks
the OK button.

Add Petro Components

The user can add petro component to a databank. Before adding a known component to a databank, the
user selects a databank type.
1. The user selects a Databank from the user library.
2. The us er right-clicks on the Dat abank and selects the Add Petro Component (s) menu item as shown
in Figure 23.

Figure 23 Add Petro Components (s)

3. The Add Pet ro component window appears, as shown in Figure 24. Create Petro Components and
click OK. The first two components (PETRO1 and PETRO2) are complete and the third one
(PETRO3) is incomplete.

Figure 24 Selected Components

4. When the user clicks OK, the Invalid petro components window pops -up as shown in Figure 25.

Figure 25 Invalid Petro Components

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User Libraries and Components Thermo Data Manager 4.3 User Guide

If the user clicks Cancel, the pet ro components created in MTGUI will be displayed as shown in
Figure 26.

Figure 26 Selected Components

If the user clicks OK, only the components, which are complete, will be displayed as shown in Figure
27.

Figure 27 Petro Component Import

The user can also modify the Library ID (alias name) this is useful when the generated Library ID
already exists in the user library.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

5. If the user selects OK the petro component data is persisted into the user library as shown in Figure
28.

Figure 28 Petro Component Import

Add a Component Pair to a Binary Databank

Before adding a new component pair and its data to the databank, the user must select a binary library
type and its corresponding databank.
1. The user selects the Databank from the user library to which to add a component pair.
2. The user right-clicks on the databank and selects Add New Component Pair.

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User Libraries and Components Thermo Data Manager 4.3 User Guide

3. The QuickEntry tab for the binary interaction parameters appears, as shown in Figure 29.

Figure 29 Selecting Components

4. The user selects either Alia s or SimSciID.

5. The user browses for component i and component j in the desired databank.

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Thermo Data Manager 4.3 User Guide User Libraries and Components

6. The user selects the components and clicks the Get Data button. TDM fills the Edit Data grid with
information about the component, as shown in Figure 30.

Figure 30 Displaying Components

7. The user must enter at least one value in any field in the Data form to save the component pair
information.
8. To save the data, the us er clicks the Save Data button.
9. If the user exits the library without saving, TDM prompts to either Save or Di scard the changes
appears.
10. The user can view the saved component pairs and their properties in the Summary tab.
11. The user clicks the Ye s button to change the reference component.

Add More Pairs

The user can copy component pairs from one databank into another. The source databank can be any
kind, but the target databank can only be a user library.

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User Libraries and Components Thermo Data Manager 4.3 User Guide

The user opens the source databank and selects two components, using the Control or Shift keys as
needed, then drags the components to the user databank. When the user lets go the mouse button, TDM
opens the user databank and shows the list of components, which now includes those that the user
dragged and dropped. The first component the user selects in the source databank is the reference, or i
component, and the second is the j component.

Modify Component Data in the User Library

The user can modify component data only in a user library, not in a read-only system library.
1. The user selects the Databank and the component to modify. The existing component data for the
corresponding databank appears in the property grid of the property form.
2. The user changes the property values in the grid, and then saves t he change using the File menu.
3. If the user tries to close the library without saving the data, TDM prompts for confirmation, as shown
in Figure 31.

Figure 31 Saving a Databank

4. The user clicks the Ye s button to save the data.

Delete a Component
The user can delete a component from the user library.
1. The user selects the component to delete from a databank.
2. The user right-clicks on the component. TDM displays the delete dialog.
3. The user clicks the Delete this Component button.
4. TDM deletes the component from the databank of the user library.

Note: If the user delet es the last component from the component list of a databank, the name of the
component appears struck through. TDM removes this component from the list the next time i t
refres hes the dat abase.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 5
Local Library File
In This Chapter
Overview...................................................................................................................................... 45
Description ................................................................................................................................... 45
Creating a local library .................................................................................................................. 46

Overview
Local library file feature found in the TDM GUI is currently exposed from the DYNS IM application only.
Local library file is an application generated thermo library file, which is embedded (contained/zipped)
along with the simulation file. This file is used as the basis for simulation specific thermodynamic data.

Description
The thermo data used by the simulation files of the product application(s) are found in one of the
following ways:
 Registered application system library file
 Registered user library file
 User can loc ally override some of the thermo property data directly/indirectly
 Local library
The importance of local library feature can be best described in the following use -case scenario:
"Same simulation file when run on different machines should have the same underlying thermodynamic
data".

Illustration
A particular user (say "user1") generates a simulation file and sends out this simulation file to another
user (say "user2"), the underlying thermodynamic data being used when the simulation file is run on
"user1" & "user2" machine(s) has to be same for the application to yield same res ults across these
machine.
To bring about this thermodynamic data-c onsistency, the following actions need to be taken on the
"user2" machine:
 "user1" has to send across all the user library file(s ) being used/referred in the simulation to "user2".
 "user2" has to register the library files being sent by "user1"
So, just running the same simulation file generat ed on different machines does not guarantee the usage
of the same underlying thermodynamic data by simulation. In such cases, local library file will be useful,
as the local library file is embedded inside the simulation file. The thermodynamic data-consistency is
guaranteed by having the thermodynamic data reference to this local-library file when simulation file is
run on different machines.

45
Thermo Data Manager 4.3 User Guide Local Library File

Creating a local library

1. Click the "Manage Thermo Data" button in the Library tab of "Components and Thermodynamics"
dialog box, TDM GUI dialog box shows up.
2. Go to menu option : File->"Create Local Library" (screenshot below):

3. Create a databank say "db" and create some components (screenshot below of the library tree view
for the local library).

4. On exiting the TDM GUI, the following pop-up message appears:

46
Local Library File Thermo Data Manager 4.3 User Guide

5. On clicking "OK" button (above message pop-up) t he local library/databank appears in the "A vailable
Banks" list.

6. Move the "<Local>:DB" from the "A vailable Banks" list to the "Bank Search Order" list and then add
the components created in the local library.
7. Save the simulation file.
8. When this simulation file is distributed and opened in a different machine, the thermody namic data
for the components created/ used with the local library will be the same as on the sourc e machine.
9. Similarly, local library can be created and saved with simulation file for binary data.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 6
Plots
In This Chapter
Overview...................................................................................................................................... 49
Plot a Single Component Property ................................................................................................. 49
Change the Temperature Range.................................................................................................... 50
Add a Component to a Plot............................................................................................................ 50
View Plots for Two or More Properties ........................................................................................... 51
Estimate Property Values .............................................................................................................. 51
Export the Plot Values to Excel ...................................................................................................... 52

Overview
TDM has functions that generat e and display a variety of temperature-dependent graphical plots of
tabulated data results. These plots appear in the Plot Viewer. The user can view a plot, add components
to a plot, export a plot to Excel, and print a plot. The user can also modify plot attributes and customiz e
the appearance of plots. The user can also c hange the color of the plot line, by right -clicking on the check
box in front the component name.
When the user hovers the cursor over the name of the component in a plot, the tool tip displays the
component name and the correlation used for plotting the property. TDM generates only one plot per
property, but the user can add other component information to the same plot.
TDM’s plotting feature lets the user estimate the value of a specific property between the minimum and
maximum temperat ure ranges.

Plot a Single Component Property

To plot a temperature-dependent property of a single component, TDM assumes that the user has
already selected the databank type and the respective databank.
In the Component Viewer, the user selects a Database and then a component for which to plot a grap h.
1. In the Property Form, the user opens to TempDep tab.
2. The user selects the temperature-dependent property for which to plot the graph for the selected
component.
3. The user clicks the Plot button to view the plot.

49
Thermo Data Manager 4.3 User Guide Plots

4. TDM produces the plot. The ex ample plot shown in Figure 32 shows how the vapor pressure of the
component Methane rises as the temperature rises.

Figure 32 Plotting a Component Property

Change the Temperature Range

The user can change the temperature range and plot intervals in the plot window t o get the experimental
values of the property.
1. The user enters the maximum and minimum values for temperature. The User can also change
interval value.
2. When the user clicks the Update button, the new, modified and customized plot appears.

Add a Component to a Plot

The user can compare the values of a particular temperature -dependent property for different
components in the same plot.
1. The user performs steps 1 to 4 as described in the Plot a Single Component Propert y section.
2. The user returns to the main TDM GUI and unchecks the existing plotted component, then checks a
new component to compare to the plotted component.
3. From the TempDep tab, the user clicks the Plot button.

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Plots Thermo Data Manager 4.3 User Guide

4. The plot viewer displays the plots for all the selected components in a single plot. The example plot
of Figure 33 shows the components Ethane and Toluene added to the plot of Figure 32.

Figure 33 Add Components to Plot

View Plots for Two or More Properties

The user can view plots for different properties in different plot windows without closing the already
opened plot window
 The user selects the property in the TempDep tab and clicks the Plot button to view the plot.

Estimate Property Values

The user can estimate a property value between the minimum and maximum temperatures of a selected
component.
1. The user selects a component from the databank of a library.
2. The user opens the TempDep tab.
3. The user selects the temperature-dependent property for which to estimate the value, and clicks the
Evaluate button.

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Thermo Data Manager 4.3 User Guide Plots

4. TDM displays the value for the property, as shown in the example of Figure 34.

Figure 34 Estimating Property Values

The user can estimate property values only for a valid temperature range.

Export the Plot Values to Excel

The user can export the plot to an Excel spreadsheet to view the property values of the corres ponding
X-axis and Y-axis.

5. With the plot open and visible, the user clicks the button, located in the upper corner of the Plot
Viewer window.
6. The user saves the Excel spreadsheet on the hard drive.

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 Thermo Data Manager 4.3 User Guide

C HAPTER 7
Advanced Topics
In This Chapter
Global Settings ............................................................................................................................. 53
Component Filter .......................................................................................................................... 54
Export Libraries, Databanks and Components ................................................................................ 54
Import Libraries ............................................................................................................................ 55
Import Databanks and Components ............................................................................................... 61
Validate Input Specifications .......................................................................................................... 62
Customize the Property Table........................................................................................................ 63
TDM App Log ............................................................................................................................... 65

Global Settings
TDM can display several engineering unit bases. Although TDM stores all data and performs internal
calculations in International System (SI) units, the user can choose to display outputs in a standard unit
base such as English Engineering (E NG) units or Metric Engineering (MKS) units. This facility serves
only to convert the data or change the unit of measure for the required unit type; it does not save the data.
1. The user can view the units of measure for any specific property by clicking the units for that
property. TDM opens the Convert Units of Measure dialog shown in Figure 35.

Figure 35 Converting Units of Measure

2. In the left-hand column of the dialog, the user clicks on the current units of a property.
3. In the right-hand column, the user clicks on the desired units, and then clicks the Convert Value
button.
4. The new value appears in the property field for the corres ponding component.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

Component Filter
TDM allows users to searc h and retrieve component information based on the component’s name,
formula, SIMSCI ID, alias and family group. The user can search in the system libraries as well as the
user libraries. The user can double-click on the column header in the component list viewer, shown in
Figure 19, to populate the viewer with the entire list of component names and aliases.

Search on Component Name

The user can enter a component name or partial name to find all matches to this string. This input is case
sensitive if the Ca se option is checked.

Search on Component Formula

The user can ent er a molecular formula or partial formula, and search for components with matching
formulas. For example, to find sodium chloride, the user enters NaCl. This input is case sensitive if the
Case option is checked.

Search on Alias
The user can ent er an alias for the component in full or partial to find all matches to this string. A
component has only one name, but it may have up to twelve aliases.
For example, water has an ID name H2O and the four aliases WATER, H20, Hydroxic Acid and
Hydrogen Hydroxide.

Search on Family Group

The user can select a group from the family drop -down list to narrow t he search options and then use the
one of the ot her search options.

Sort Components
The user can sort the components based on their full name, alias, or formula by clicking on the header of
the respective options.

Export Libraries, Databanks and Components

The user can export a component library, a component databank and the components themselves to a
text file or an XML file. This applies to bot h the components and databanks of both the Unary and Binary
types.
1. The user selects the library, dat abank or component to export.
2. From the Tool s menu, the user selects the Export menu item.

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Ad vanced Topics Thermo Data Manager 4.3 User Guide

3. TDM opens the dialog shown in Figure 36.

Figure 36 Exporting Components

4. The user saves the data as a *.txt or *.xml file.

5. By default, TDM saves the file onto disk in the location C: \Documents and Settings\<username>\.
The user can select any other location.

Import Libraries
The user can import component data from third-party libraries into user libraries and databanks. After
loading, these libraries appear in the Reference Library branch of the library tree. The user cannot edit,
add or delete a reference library or any of its components.
TDM supports these third party databases:
 Library database files that are published by DIPP R, the Design Institute for Physical Properties.
These files can contain one or more components. These files have the extension .MDB.
 Thermodynamic data files that are published by DECHEMA, the Gesellschaft für Chemische
Technik und Biotechnologie. These files usually contain one component. These files have the
extension .IK C.
 Thermodynamic Dat a Engine files, also called ThermoML files, that follow the standard set by
IUPA C, the International Union of Pure and Applied Chemistry. Thes e files usually contain one
component. These files have the extension . XML.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

To import any third-party file, the user opens the file menu and selects the Import menu item, as shown
in Figure 37.

Figure 37 Import Menu

Import DECHEMA files

To import a DECHEMA file, the user selects the Import DECHEMA item from the Import menu item.
TDM opens the window titled Select the DECHEMA (.ikc) File, as shown in Figure 38.

Figure 38 Select a DECHEMA File

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Ad vanced Topics Thermo Data Manager 4.3 User Guide

After the user selects a file and clicks the OK button, the cont ents of the file appear in the Dec hema.lib
user library. Each DE CHEMA file imported creates one databank in this library, as shown in Figure 39.

Figure 39 DECHEMA Files in the User Library

Import ThermoML Files

To import a ThermoML file, the us er selects the Import ThermoML item from the Import menu item.
TDM opens the Select the ThermoML (.xml) File window, as shown in Figure 40.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

Figure 40 Select a ThermoML File

After the user selects a file and clicks the OK button, the cont ents of the file appear in the ThermoML
user library. Each ThermoML file imported creates one databank in this library, as shown in Figure 41.

Figure 41 ThermoML File in the User Library

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Ad vanced Topics Thermo Data Manager 4.3 User Guide

If the newly-imported component is not complete, TDM opens the ThermoML Data Import window,
shown in Figure 42. The lower part of this window displays all the known properties of the component.
The upper part displays a grid that displays the identifying properties of the component.

Figure 42 ThermoML Data Import Window

If any of the identifying properties is missing, TDM displays that property's grid box in red. To enter the
required missing dat a, the user clicks the ellipsis button on the far right side of the grid. TDM opens the
Add User Component window, as shown in Figure 43.

Figure 43 Add User Component

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

The user must give the alias, the name, the formula, or the CAS number of the new component if it lacks
any of these. Then the user clicks the OK button.

Import DIPPR Files

To import a DIPPR file, the user selects the Import DIPPR item from the Import menu. TDM opens the
Select the Library File window, as shown in Figure 44.

Figure 44 Select a DIPPR File

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Ad vanced Topics Thermo Data Manager 4.3 User Guide

After the user selects a file and clicks the OK button, the cont ents of the file appear in the DIPPR.lib
reference library. Each DIPP R file import ed creates one databank in this library, as shown in Figure 45.

Figure 45 DIPPR Files in the Reference Library

Import Databanks and Components

The user can import a databank into a user library and can import components to a databank in the user
library. This applies to both the components and databanks of both the Unary and Binary types.
However, TDM can import only components and databanks of t ype *.xml, not *.txt.
1. The user selects the library or a dat abank into which a databank or a component is to be imported.
2. From the Tool s menu, the user selects the Import menu item.
3. The user browses and selects the desired databanks or components to import, then clicks the Open
button.
4. If the user imports a dat abank, TDM displays the message shown in Figure 46.

Figure 46 Saving an Imported Databank

5. The user clicks the OK button after successfully importing the databank.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

Validate Input Specifications

When it creates a user library or modifies existing data, TDM indicates the validity of the data the user
enters.
Consider the example shown in Figure 47, where the user tried to modify the component data of a user
library.

Figure 47 Validate Input Specifications

Table 2 shows the color codes that TDM uses to validate the input data.
Table 2 Color Codes for Validating Input Data

Green The color green indicates that the value is system-supplied;

TDM displays it by default.
Blue The color blue indicates that the user-modified data is valid and
saved.
Yellow The color yellow indicates that the user-modified data is still
valid and saved, but that the user should change the input
value.
Red The color red indicates that the user-modified data is invalid
input dat a. TDM displays an error message. The user must
enter valid data.
If any of the input data is invalid, so that it appears in red, and the us er tries to save the dat abank or
library, TDM displays an error message similar to that of Figure 48. The user can save a databank or
library only if no data field is colored red. The example in Figure 47 shows a blue item in the second
column and a red item in the fourth column.

Figure 48 Error Window

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Customize the Property Table

The user can customize the property data of pure components in a spreads heet format, using the
controls on the Custom tab. To customize property data:
1. The user clicks the Custom tab. TDM displays the Custom Property Table, as shown in Figure 49.

Figure 49 Customizing the Property Table

2. In the Custom Property Table grid, the user right-clicks on the component cell. TDM opens a menu
of property types (Fixed, Critical, Molecular Construction, Heat Formation and Other), eac h with
submenus of properties, as shown in Figure 50.

Figure 50 Assign One Custom Property

3. The user right-clicks on any property to assign it to the component.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

4. To assign more than one custom property at a time to a component, the user clicks the
Define Custom Property View button. TDM opens the Custom Property Definition dialog shown
in Figure 51.

Figure 51 Custom Property Definition

5. The user checks the checkboxes of the custom properties to assign to the component, and then
clicks the OK button.

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Ad vanced Topics Thermo Data Manager 4.3 User Guide

6. To reorder the component property data, the user drags and drops the property cells in the desired
order, as shown in Figure 52.

Figure 52 Reordering the Component Property Data

7. The user clicks the button to export the component data to an Excel spreadsheet on the hard
drive.

TDM App Log

TDM’s App Log utility offers the us er tracing and logging features to diagnose TDM runtime problems.
This is a diagnostics tool, with which the user can report a malfunction to SIM4ME Thermo Support. The
TDM Diagnostics utility is installed when the user installs SIM4ME Thermo, and no additional installation
efforts are necessary.
Whenever the user comes ac ross an error, TDM displays the dialog shown in Figure 53 before the actual
error pops up.

Figure 53 TDM Diagnostics Error

Note: The following steps are optional. Instead, the us er can send the TDM Diagnostics file directly to
SIM4ME Support. The file is located in the folder MyDocuments \SimSci\InstallationDiagnostics, and it
has a filename of the form TDM_mm_dd_yyyy. For example, a TDM diagnostics file created on 15
November 2009 will have the name TDM_11_15_2009.

1. To find out the error, the user must open the command prompt.

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Thermo Data Manager 4.3 User Guide Ad vanced Topics

2. From the command prompt, the user runs the following command:
C:\Program Files\SIMSCI\TDM\TDM32\Bin\sqlite3.exe
C:\MyDocuments\SimSci\InstallationDiagnostics\TDM_mm_dd_yyyy
The folder \SIMSCI\ TDM\ TDM32\Bin\sqlite3.exe is the default location where TDM is installed. If the
user has installed TDM somewhere else, the user must type that navigation pat h in the command
prompt.
TDM_mm_dd_yyyy is the diagnostics file that TDM creates whenever the utility comes across any
error or crashes. The file resides in the MyDocuments \SimSci\InstallationDiagnostics folder of the
computer.
3. On running this command, the command prompt is set in sqlite mode, after which the user must
execute the following sqlite command:
Sqlite> select * from errortable;
This lists all the errors the user encountered during startup.
4. The user can send either this list of errors or the TDM Diagnostics file (TDM_mm_dd_yyyy) to
SIM4ME Support.

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C HAPTER 8
Regress
In This Chapter
Overview...................................................................................................................................... 67
Open the Regress Utility ............................................................................................................... 68
Create a Regress Case ................................................................................................................. 69
Enter Data for a Regress Case ...................................................................................................... 71
Change Units of Measure for Regress Case ................................................................................... 72
Data Set Dialog ............................................................................................................................ 75
Calculation Option Dialog .............................................................................................................. 80
Solver Setup Dialog ...................................................................................................................... 83
Scenario Dialog ............................................................................................................................ 84
Scenario Setup ............................................................................................................................. 85
VLE Case..................................................................................................................................... 85
VLLE Case ................................................................................................................................... 86
LLE Cas e ..................................................................................................................................... 87
Regression ................................................................................................................................... 88
NONLIB Card Utility ...................................................................................................................... 91
Import a Keyword File Containing NONLIB Cards ........................................................................... 94
Other Features of the NONLIB Card Utility ..................................................................................... 94

Overview
The ability to predict physical properties and phase behavior accurately is vit al for process simulation.
From chemic al plant operations to pipeline flow, the modeling effort relies on the foundation of physical
properties and thermodynamics. New models, modifications to existing models, and new input
parameters to existing models are always appearing in the open literature, to try to improve these
property predictions.
Thermodynamic models and theory have the benefit of a large body of pure component and m ixture
data, available through the open literature or through company proprietary resources. Plant operators
can use this data either to validate a model or to generate model parameters that match a given mixture.
To this end, TDM offers the Dat a Regressio n utility so that the user can generate thermodynamic model
parameters through the regression of phas e equilibria data, then save these parameters along with
correlation coefficients, alpha formulations, binary interaction parameters and ot her regression results
into TDM databanks.
With the Data Regression utility, the user can compile measured component or mixture data into a form
that other applications can use.
There are three regression options:
 Property Correlations – The user may supply temperature dependent property data at a number of
temperatures and regress them onto any of the equation forms for the property correlations of ot her
applications. The Regress utility calculates the coefficients for the equations.
 Phase Equilibrium – The user can regress thermodynamic equilibrium data for two or more
components to create binary interaction parameters for Liquid Activity Methods or Equations of
State. Using these parameters ensures that the selected thermodynamic method reproduces the
measured data.

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Thermo Data Manager 4.3 User Guide Regress

 Mixing Properties – The user can regress heat-of-mixing data for two or more components to
generate Redlich-Kwong binary interaction coefficients. The user can also regress volume-of-mixing
to create binary interaction parameters for Liquid Activity Methods or Equations of State.
To regress such data requires sophisticated non-linear mathematical algorithms. The algorithms used
include the weighted Orthogonal Distance Regression (ODP ) algorithm developed by the National
Institute of Standards and Technology (NIS T) as well as a non-linear least squares correlation.
As with all such regressions, initial estimates are required for the parameters. Although TDM gives
default values for the paramet ers, it is always better if the user supplies values appropriate to th e specific
simulation.

Open the Regress Utility

To change from the Component Data mode to Regress mode:
 From the Options menu, the user selects Mode and then the Change to Regress Mode menu item,
or

The user clicks the button on the toolbar.

A Regress Case is a logical represent ation of the information persisted in a single physical file. A
Regress file maps to a Regress Case. A regress case consists of predefined nodes for Data Sets, Calc
Options, and Scenarios.
Before creating any Regress cases, the user must set the name prototypes for these nodes and for the
elements within the nodes.
1. The user clicks the Global Options node, which displays the controls shown in Figure 54.

Figure 54 Set Global Options for Regress Cases

2. In the Naming Conventions area in the upper right corner, the user sets the name prototypes for the
Case, the DataSet, the Calc Option, and the Scenario.

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Regress Thermo Data Manager 4.3 User Guide

TDM uses these prototypes to create names for actual elements, by appending the digit 1 to the
prototype to get the first new regress case or element, the digit 2 to the prototype to name the sec ond
new case pr element, and so on up to 10.
E very case uses the same set of names for elements. Given the examples of Figure 54, this means that
case LCHCase1 has a data set called A MFDataS et1, and case LCHCase2 also has a data set called
AMFDataS et1.

Create a Regress Case

1. The user right-clicks on the main Regress node and selects the Add menu item, as shown in Figure
55.

Figure 55 Add Regress Case

2. TDM adds a Regress case, as shown in Figure 56.

Figure 56 New Regress Case

3. The new Regress case and all its elements follow the naming conventions shown in Figure 54.

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Thermo Data Manager 4.3 User Guide Regress

4. If the user tries to add more than ten new cases with the same prototype name, TDM gives the error
message shown in Figure 57.

Figure 57 New Case Addition Error

To continue adding cases, the user must change the prototy pe name for the Case global option.
5. The user can right-click on any element and choose to Delete the element, Rename it, or Copy it, as
shown in Figure 58. After copying an element, the user can paste it into anot her node of the same
type.

Figure 58 Edit Regress Elements

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Regress Thermo Data Manager 4.3 User Guide

Each of the three nodes of a regress case can have one or more elements. The user can right-click
on the node and choose to Add another element, Delete All the elements, or Paste a copied
element, as shown in Figure 59.

Figure 59 Edit Regress Case Nodes

Enter Data for a Regress Case

After creating the regress case, the user must enter data for it.
1. The us er clicks on the Regre ss Ca se node. The Regress utility opens the dialog shown in Figure 60.

Figure 60 Regress Case Information

2. The user can ent er the Problem name, the problem Description, and the Project name. The user
can also view the selected Components to regress, can change the units of measure, and can
Create Components and Thermo Methods for the regress case.
The problem name, the problem description, and the project name, are simple text fields.

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Thermo Data Manager 4.3 User Guide Regress

3. To select components, the user clicks the Create Components and Thermo Methods button TDM
opens the Components and Thermodynamics window, shown in Figure 86. In this window, the
user can select and edit components, method slates, and data files. The section on the
Components and Thermodynamics window gives more information on this feature.
4. After selecting all the components, methods and files required for regression, the user clicks the OK
button to close the Components and Thermodynamics window and return to the TDM GUI. The
added components form the basis of all the Datasets created in the Regress Case.

Change Units of Measure for Regress Case

1. The Regress utility uses the UOM Slate selected in the Global Options dialog for the TDM session
as the default for Regression. The name of this UOM Slate appears near the bottom of the dialog.
The user can change the UOM slate by clicking the Change button. TDM opens the UOM Slate
Form dialog shown in Figure 61.
The three predefined slates have the attribute read only. All user-defined slates have the attribute
write.

Figure 61 UOM Slate List

2. To select a predefined slate of units of measure, the user clicks the checkbox next to the desired set,
and then clicks the Done button.
3. The user cannot Edit, Rename or Delete any of the predefined UOM slates. If the user selects any
predefined slate, TDM disables these buttons.

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Regress Thermo Data Manager 4.3 User Guide

4. To create a new slate of units of measure, the user clicks the Create button. TDM opens the window
shown in Figure 62. The user enters a Name for the new UOM slate, and selects an existing UOM
Library Set to initialize the new one. A fter the user clicks the OK button, the new slate appears in the
Slate Name list shown in Figure 62.

Figure 62 Create UOM Slate

5. To copy an existing slate of units of measure, the user clicks the Copy button. TDM opens the
window shown in Figure 63. The user ent ers a name for the new slate in the Copy to field. After the
user clicks the OK button, the new slate appears in the Slate Name list shown in Figure 61.

Figure 63 Copy UOM Slate

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Thermo Data Manager 4.3 User Guide Regress

6. To edit the new UOM Slate, the user clicks on it in the list, highlighting it, and then clicks the Edit
button. TDM opens the Define Units-of-Measure Set dialog, shown in Figure 64.

Figure 64 Define a Slate of Units of Measure

7. To change a Unit-of-Measure Class, the user clicks on the Default value in the right-hand column.
TDM opens the Convert Units-of-Measure dialog, shown in Figure 65.

Figure 65 Convert Units of Measure

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Regress Thermo Data Manager 4.3 User Guide

8. In the Convert Units-of-Measure dialog, the user can select whether to display the units as
abbreviations or to display them as long descriptions, fully spelled out. The user then selects a new
unit of measure to replace the old unit, and clicks either the Change Units button or the Convert
Value button. TDM returns to the Define Units-of-Measure Set dialog, which now shows the new
unit of measure.
9. After changing as many units of measure as needed, the user clicks the OK button in Define
Units-of-Measure Set dialog. TDM ret urns to t he UOM Slate Form dialog, shown in Figure 61. From
there, the us er clicks the Done button. All the UOM dialogs close. The Components and
Thermodynamics dialog shows the name of the new slate of units of measure. TDM uses this slate
for the regress calculations.

Data Set Dialog

The user enters into the Data Set window the equilibrium or pure component data to regress. The
component data can be either experiment al, referenced from literature, or pseudo data. A Data Set
consists of three parts:
 Data Setup
 Data Table
 Table Generator

Data Setup
Figure 66 shows the Data Setup tab.

Figure 66 Data Setup

The Data Type can be:

 Temperat ure-Dependent Property Correlations
 Phase equilibrium data
 Heat -of-mixing data or Volume-of-mixing data

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Thermo Data Manager 4.3 User Guide Regress

 Gamma data
The user selects the Data Type from the drop -down list. The Data Type selected defines the variables
available for applying the Data Format. The user can select the variables from the Available Variables
list and drop them to the Selected Variables list to define the Data Format.
The user selects the components from the Available Components and drops them into the Selected
Components list. These components appear in the Data Set and are available for regression.
If the user enters a fixed pressure or temperature in the I so-Conditions grid, the respective variable is
not available for regression.
If the information supplied in the Data Setup is incomplete, the Status grid displays a message in red.
The user clicks the Diagnostics button to view the error and the corrective action required. The Regress
utility shows a message like the one in Figure 67.

Figure 67 Diagnostic

Data Table
In the Data Table pane, the user can enter or modify experimental data. The Data Set allows the user to
collect uncertainty data to use as experimental data. The user can give the uncertainty data as an
absolute deviation (D) or as a percent deviation (%).

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Regress Thermo Data Manager 4.3 User Guide

The user can ent er composition as a Mole Fraction or a Ma ss Fraction, as shown in Figure 74. The
default is Mole Fraction.

Figure 68 Select Mole or Mass

The Data Set also allows the user to enter inc omplet e data or a Data Set with missing values. The
Regress utility tries to use experimental data to do parameter fitting. TDM may still use incomplet e
observations in the reporting step to generate predicted values.
The user checks the appropriate option in the View Option grid to view and edit Experimental Data or
Uncertainty Data or both. The user must check the Show All Composition Columns c heckbox to
display the concent rations (X, Y) data of multi components.

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Thermo Data Manager 4.3 User Guide Regress

Table Generator
The Table Generator pane, shown in Figure 69, can generat e data in cases where experimental data is
not available, but sufficient data pertaining to a set of model paramet ers that are relevant to the Data
Type selected is available. This feature applies most often to pure components and binary mixtures.

Figure 69 Table Generator

The user selects the method slate from the drop down list to generate data. The user clicks the Create
Components and Thermo Methods button to add new components and met hod slates or modify the
thermodynamic methods of the existing slate.

Note: A method slate is required for all the Data Types except for the Temperature-Dependent data
type.

The data appears in a tabular form. The variables and their respective UOMs appear in the first two
columns. The US AGE column has three options: Output, Vary, and Fix. The START and END values
specify the bounds to use for the variable during data generation. The SELTYPE column represents two
ways to specify the granularity of the grid for the given variable.
The user clicks the Generate Table button to generate the requested data and then display it in a table
similar to the experimental data table. TDM bases the generated data on the model parameters and
variable details set in this pane.
Data generation is possible only for:

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Regress Thermo Data Manager 4.3 User Guide

 Unary system if data-type is "Temp Dependent"

 Binary system if data-type is other than "Temp Dependent"
The following table lists the data that you will see in the reports based on the options that you select
during the table generation.
Table 3 Table Generation Functionality for different Data Sets

Output
Input
(Generated data variables)
(Applicable data
Data Type variable group Required Optional
used for
data-generation) (if the user has the variables in the
selected variable list)

Temp (T) Temperat ure

Dependent dependent
property
VLE (P, X) (T,Y) {HMIX,VMIX,G}
(T, X) (P,Y) {HMIX,VMIX,G}

(P,Y) (T, X) {HMIX,VMIX,G}

(T,Y) (P, X) {HMIX,VMIX,G}

VLLE (T,Y) (P, X, XX) {HMIX,VMIX,G, HMIXX,VMIXX,GG}

(P,Y) (T, X, XX) {HMIX,VMIX,G, HMIXX,VMIXX,GG}

HMIX (T, X,P) (HMIX)

(T, XX,P) (HMIXX)

VMIX (T, X ,P) (VMIX)

(T, XX ,P) (VMIXX)

GAMMA (T, X,P) (G)
(T, XX,P) (GG)

Table Generation Functionality

To understand how table generation functionality works, the table generation procedure for VLLE data
set is described below:
1. For each variation of temperature (T), vary the vapor composition (Y) and calculate the pressure (P)
and liquid compositions (X, XX).
2. For each variation of pressure (P ), vary the vapor composition (Y ) and calculat e the temperature (T)
and liquid compositions (X, XX).
3. If you have selected some of the data-variables from the list {HMIX, VMIX, G, HMIXX, VMIXX, GG},
then the optional output data variable(s) will also be generated.
Only the vapor mole fraction of the first component in the binary systems can be varied. All other
quantities are determined as a function of the selected temperature or pressure and the variation in
vapor mole fraction for the first component.
You should keep the following information in mind when you use the table generator:

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Thermo Data Manager 4.3 User Guide Regress

 Some of the temperature dependent properties are Vapor Pressure, Enthalpy, Latent Heat, Density,
Viscosity, Thermal Conductivity, Surface tension.
 For isothermal data set: Set value of T, specify how to vary Y (for first component), and let P, X and
XX be output variables.
No. of data points = No. of vapor composition values
 For isobaric data set: Set value of P, specify how to vary Y (for first component), and let T, X and XX
be out put variables.
No. of data points = No. of vapor composition values
 For data sets where bot h T and P can vary: Specify how to vary the value of T and the value of P,
specify how to vary Y (for first component), and let X and XX be output variables.
No. of data points = (No. of T values) x (No. of vapor composition values) + (No. of P values) x (No.
of vapor composition values)

Calculation Option Dialog

The Calc Options Setup pane, shown in Figure 70, defines regression models to use for regression.
The user can also define the objective function to use in the regression. The dat a for calculation is
available from any of the data sets defined in the Data Set dialog.

Figure 70 Calculation Option Setup

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Regress Thermo Data Manager 4.3 User Guide

The user right-clicks on the Calc Options node and selects the Add menu item to create a new Calc
Option. The user can edit and rename an existing Calc Option. The user selects a Regression Class
from the drop-down list. The default is PROP ERTY. Based on the regression class selected, the model
type drop-down list is populated. Table 4 lists the regression classes and their respective model types
that are available for regression.
The default Method slate is Slate based on Model Type selected. This default choice corresponds to
the internal Method Slate, which TDM creates bas ed on the user’s selection of Regression Class,
Model Type and Equation.
TDM uses the method slate selected in the Calc Option Setup tab to run the Regress Scenario.
By clicking the browse control button t o the right of t he Method Slate combo -box, the user c an create one
or more new met hod slates, or can modify the thermodynamic methods of the existing slate.
If the Regression Class is either PROP ERTY or ALP HA, TDM disables both the Method Slate field and
the browse cont rol buttons. Method slate information in these cases is redundant.
The objective function is the equation used to sum the difference bet ween the calculated values and the
supplied data. E very combination of Regressi on Type and Data Type has a default objective function
equation. The user may select a different Objective Function Type from the drop-down list and the
corresponding equation appears below. There are four types of Objecti ve Function Type available;
Relative Error, Absolute Error, Average Error, and Maximum Likelihood. The Maximum
Likelihood Objective Function Type uses an estimate of the statistical sigma instead of the
experimental value. In practice, the sigma values are not available most of the tim e; so Regress uses the
uncertainty values instead.
The Maximum Iterations is the number of iterations allowed before the regression is terminat ed. The
default is fifty iterations. The Accuracy setting det ermines the number of decimals specified.
Table 4 Models Available for Regression

Model Type Description

LACT and GAMMA WILSON Wilson, 2-parameter energy parameter

NRTL (3) 3-Parameter form (default NRTL form)
NRTL (5) 5-Parameter form
NRTL (6) 6-Parameter form
NRTL (8) 8-Parameter form
NRTL (10) 10-P arameter form
NRTL (14) 14-P arameter form
VANLAAR Van Laar
MARGULES Margules
UNIQUA C UNIQUA C, 2 parameter form
EOS SRK Soave-Redlich-K wong
PR Peng-Robins on
PRP Peng-Robins on with the Panagiotopoulos and
Reid mixing rule
PRM Peng-Robins on with the SIMS CI mixing rule
SRKP Soave-Redlich-K wong with the Panagiotopoulos
and Reid mixing rule

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Model Type Description

SRKKD Soave-Redlich-K wong-K abadi-Danner

SRKP Modified Soave-Redlich-K wong with the SIMS CI mixing
rule
SRKS Soave-Redlich-K wong-SimSci
HMIX RK1 Redlich-Kister, first form
RK2 Redlich-Kister, second form
Property Temperat ure
Correlations Dependent
Where phase equilibria are a factor, the user generally can calculate equilibrium regression using the
Fugacity Approach and the K-V alue Approach formulation.

Fugacity Approach
The user sets up a flash for each observation and solves the phase equilibrium problem by putting a flash
specification int o the Scenario. The user must keep in mind the phas e rule when using this approach:

Degrees of freedom = 2 + (Number of components) – (Number of Phases)

Applied to a binary system and two phases, this rule yields two degrees of freedom. Therefore, the user
must specify two variables for the flash specification. Table 5 shows the A vailable Choices for VLE
Calculations in the Scenario, and the implications of each choice.
Table 5 Available Choices for VLE Calculations

Available Flash Spec Implication: Fixed Variables Implication: Calculated Variables

(used in sum -of-square s)

T-Bubble (V LE) T, X P, Y
P-Bubble (VLE ) P, X T, Y
T-Dew (V LE) T, Y P, X
P-Dew (VLE ) P, Y T, X
TP (V LE) T, P X, Y
There is a limitation to this approach. TDM assumes that PTXY data is available for a VLE calculation
when the user requests the Fugacity approach. In practice, however, there are situations where the
vapor composition Y is not present in the data set. This usually happens when the user regresses liquid
phase data using LA CT methods. The Scenario issues the following error when the user tries to regress
a PTX data set:
ERROR: The following is not supported: The data type [Equilibrium (isoP, isoT,
X)] in Data Set [PTX] and regression type [LACT] (Fugacity) in Scenario [PTX].
The workaround to the problem is to specify a dummy Y variable in the data set; that is, to specify the
variable but not to enter any data.

VLLE and LLE Cases

For the phase rule applied to a binary system in a three-phas e VLLE calculation, there is only one degree
of freedom. Although TDM offers several choices for the flas h specification, the K-Value Approach is
best for this situation.

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In the case of strictly LLE data, in which Y is missing, the user cannot employ the fugacity approac h.
Instead, the user must select the K-Value Approach. The error message for strictly LLE data is similar to
the following:
ERROR: The following is not supported: The data type [Equilibrium (isoP, isoT,
X, XX)] in Data Set [PTX_XX] and regression type [LACT] (Fugacity) in Scenario
[PTX_XX].

KValue Approach
This approac h requires the user to specify enough experimental data to perform two calculations:
1. The calculation of experimental K-values as the ratio of composition of a given component in two
phases. The user can employ the following phase pairings to generat e experimental K -values: Y/X,
Y/ XX, X/ XX.
2. The calculation of fugacity coefficients of a component in the two phases participating in the K-value
calculations in the item. The us er must specify P and T in addition to the pairs Y/ X, Y/ XX, X/ XX.
The Scenario issues the following error if any of the necessary data is missing from a data set:
ERROR: The following is not supported: The data type [Equilibrium (isoP, isoT,
X)] in Data Set [PTX] and regression type [LACT] (K -value) in Scenario [PTX].
To correct this error, the us er must simply provide enough experimental dat a according to the
guidelines listed above.

Solver Setup Dialog

The Regress utility provides an alternative solver, Orthogonal Distance Regression (ODR), for
regressing equilibrium data and the corres ponding phase equilibrium calculations. NONLN is st ill
available for equilibrium regression. The ODR solver handles nonlinear regression problems in two
ways:
 Ordinary Least Squares mode (OLS): This is similar t o the conventional regression algorithm of the
NONLN solver.
 Orthogonal Distance Regression mode (ODR mode): The solver manipulat es the regression
parameters and all the experimental variables. Warning: Usually ODR mode takes longer than OLS
mode or NONLN, but for some problems it is more robust.
Table 6 shows the available combinations of Regression Type, Solver, and Objective Function. If the
user selects an invalid combination, an error occurs during Run/Verify action.
Table 6 Regression Type, Solver, and Objective Function

Regressi on Type Solver Objective Function

PROPERTY NONLN ABSERR

PROPERTY NONLN RELERR
ALPHA NONLN RELERR
LACT, EOS, HMIX NONLN ABSERR
LACT, EOS, HMIX NONLN AVGERR
LACT, EOS, HMIX NONLN MA XLIK
LACT, EOS, HMIX NONLN RELERR
ODR_OrdinaryLS ABSERR

ODR_OrdinaryLS AVGERR

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Regressi on Type Solver Objective Function

ODR_OrdinaryLS MA XLIK

ODR_OrdinaryLS RELERR

ODR_ImplicitModel ABSERR
ODR_ImplicitModel MA XLIK

ODR_ImplicitModel RELERR
Figure 71 shows the Solver Setup and the solver-specific information.

Figure 71 Solver Setup

The Solver choice is not bound to the objective function selection in the other type. Therefore, it is
possible to select invalid combinations. If the user does so, the Regress utility reports an error condition
during validation for Run/Verify actions.

Scenario Dialog
A scenario is a convenient way to set up and experiment with various regression settings. A scenario
node associates one Calc Option with at least one Data Set node. A scenario has the ability to use Data
Sets with different types of data. A Scenario node consists of two parts:
 Scenario Setup
 Regression

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Scenario Setup
The Scenario Setup pane, shown in Figure 72, includes the Scenario Description, the Available Data
Sets, and the list of Calc Options.

Figure 72 Scenario Setup

The user selects a Calc Option from the drop-down list to use in the regression.
The user selects one or more Data Sets from the Selected DataSets list to use during regression. On
selecting the Dat a Set, the Regress utility activat es the Fla sh Spec to Use option t hat shows the various
tags.

Note: The Flash Spec to Use option is activated only when the Fugacity option is checked in the Calc
Options Setup dialog box. When the K-value option is checked, Flash Spec to Use is not available.

VLE Case
Table 7 shows the general information for the VLE Case.

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Table 7 VLE Case

Tag Data Type Reg Type(s) Exp Data (varReq)

EquilVLE EQUI EOS, LACT P, T, X, Y

Table 8 shows the various cases for the Fugacity-bas ed (with flash options) regression values for the
VLE Case.
Table 8 VLE Case – Flash-Ba sed Regressi on

Tag T-Bubble P-Bubble T-Dew P-Dew TP (VLE)

(VLE) (VLE) (VLE) (VLE)

Vapor Fraction 0.0 0.0 1.0 1.0 0.0

Spec #1 TEMP PRES TEMP PRES TEMP
Spec #2 VAPFRAC VAPFRAC VAPFRAC VAPFRAC PRES
Feed Variable(s ) X X Y Y X, Y
Feed Flow(s) 1 1 1 1 1, 1
Calc Variable(s) P, Y T, Y P, X T, X X, Y
SSQ Variable(s) P, Y T, Y P, X T, X X, Y
Table 9 shows the various cases for the K-values-based regression values for the VLE Case.
Table 9 VLE Case -K-Values-Based Regre ssion

Calc Variable(s) PHIIV, PHIIL, KVALVL

SSQ Variable(s) KVALVL

VLLE Case
Table 10 shows the general information for the VLLE Case.
Table 10 VLLE Case

Tag Data Type Reg Type(s) Exp Data (varReq)

EquilVLLE EQUI EOS, LACT P, T, X, XX, Y

Table 11 shows the various cases for the Fugacity -based (with flash options) regression values for the
VLLE Case.
Table 11 VLLE Case – Flash Ba sed Regression

Tag T-Bubble P-Bubble T-Dew P-Dew TP (VLLE)

(VLLE) (VLLE) (VLLE) (VLLE)

Vapor Fraction 0.0 0.0 1.0 1.0 0.0

Spec #1 TEMP PRES TEMP PRES TEMP
Spec #2 VAPFRAC VAPFRAC VAPFRAC VAPFRAC PRES
Feed Variable(s ) X, XX X, XX Y Y X, XX, Y
Feed Flow(s) 1, 1 1, 1 1 1 1, 1, 1

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Tag T-Bubble P-Bubble T-Dew P-Dew TP (VLLE)

(VLLE) (VLLE) (VLLE) (VLLE)

Calc Variable(s) P, X, XX, Y T, X, XX, Y P, X, XX T, X, XX X, XX, Y

SSQ Variable(s) P, X, XX, Y T, X, XX, Y P, X, XX T, X, XX X, XX, Y
Table 12 shows the various cases for the K -values -based regression values for the VLLE Case.
Table 12 VLLE Case - K-Values-Ba sed Regression

Calc Variable(s) PHIIV, PHIIL, PHIIL2, KVALVL, KVALVL2, KVALLL2

SSQ Variable(s) KVALVL, KVALVL2, KVALLL2

LLE Case
Table 13 shows the general information for the LLE Case.
Table 13 LLE Case

Tag Data Type Reg Type(s) Exp Data (varReq)

EquilLLE EQUI EOS, LACT P, T, X, XX

The user specifies a weighting factor for the experiment al data. This weighting factor then participates in
the objectives function. A weighting factor of zero ens ures that TDM does not take into account a
particular value in the calculation of the regression parameters.
The user checks the Ignore Entire DataSet check box to ignore the entire DataSet table in a scenario
run. The user can also turn off data rows at individual level by checking the Ignore checkbox in the
DataSet table. This feature allows the user to ignore experiment al data that are suspect.
The user checks the Uncertainty Data checkbox to be able to modify the estimates without
compromising the original data. The overrides belong to the S cenario node and not the DataSet node.
The user checks the Show All Components checkbox to display the concentrations (X, Y) data of multi
components.

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Regression
Figure 73 shows the Regre ssion pane, which verifies or runs a scenario or a regress case. The user can
request an Excel report or a plot of the parameters. The Regression pane offers controls to load
parameters from available databanks and to specify a fixed value or an estimate for a given parameter
and a given binary pair.

Figure 73 Regression Pane

The user clicks the Load from Databank button to load the model parameters from the available
databanks. TDM displays the Source Databank dialog box, shown in Figure 74.

Figure 74 Select Source Databank

The user checks the databank from which to call the parameter values.

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In the Regression Pane, the user either checks the Fixed checkbox in the parameter dat a grid to specify
a fixed value for a given parameter or binary pair; or specifies the Lower Bound and Upper Bound
values in the parameter data grid to estimate the values of a given parameter or binary pair.
The user clicks the Run button to regress the data of a Data Set. TDM displays a regression dialog box,
similar to Figure 75, that shows information on the number of variables, equations, iterations and the
Initial and Final sum of squares.

Figure 75 Run Regress

The user clicks the OK button. The regression populates the Re sults grid with the Experimental and
Calculated values of the variables, as shown in Figure 76.

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Figure 76 Regression Tab and Results Grid

The user clicks the Verify button to validate the paramet er data or coefficients supplied by the user
against the experimental data.
The user can restore the original estimates after a regression run by clicking the Update Estimates
button.
The user clicks the Send Initial Estimate to Databank and the Send Final Value to Databank button
to send the initial estimates and the final values of the regression run, respectively to a databank of a
user library.
The Plots grid allows the us er to export the dat a to an Excel sheet or to plot a graph of the variables.
After successful regression, the user can save the regress case as an .rgx file by selecting Save from the
File menu.
You should keep the following information in mind when you perform regression:
 Send Final value to Databank: Selecting the NRTL8 paramet er in the Calc option will cause dis play
of the NRTL dat abanks of both 8 and 14 parameter bank formats in the bank selection list.
 Load from Databank: Selecting the NRTL14 parameter in the Calc option will cause display of the
NRTL dat abanks of bot h 8 and 14 parameter bank formats in the bank selection list.
 Data Precision: The user library supports single precision, whereas Regress s upports double
precision. Hence, some precision may be lost when saving parameters to the user library. For
example, a parameter value of 687423. 23356419767 in Regress mode, when saved into a user
library, will be displayed / used as 687423.3 when viewed f rom the TempDep tab of Component
mode.

Open Regression File

The user can open a previously saved regression file and continue working on it.
1. From the File menu, the user selects the Open menu item. TDM opens the browser window, as
shown in Figure 77.

Figure 77 Open Saved Regress File

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2. The user browses and selects the desired regress file to open, then clicks the OK button.
3. TDM displays the saved case in the Regre ss window.

Import Data in Regression

The user can import a regress.inp file that was created by another application. In this case, the Regress
utility tries to interpret the contents of the file according to the rules of the Regress feature of the other
application. If the operation succeeds, the Regress utility creates a new Ca se node in the Regress
Server. The Ca se node also appears in the Tree View and the utility creates a corresponding persistent
file.
From the File menu, the user selects the Open menu it em. TDM opens the browser window, as shown in
Figure 78.

Figure 78 Import Saved Regress File

The user browses and selects the desired regress file to open, then clicks the OK button.
TDM opens the saved regress case and displays it in the Regress window.

NONLIB Card Utility

The TDM NONLIB Card utility helps import keyword files that contain NONLIB Cards. This utility detects
any NONLIB present in the key word file and registers all the NONLIB cards in a separate library under
TDM. Upon registering the component, utility pulls into TDM the fixed and temperature dependent pure
component data that the user specified in the other application. After TDM successfully registers the
NONLIB Cards, the user can continue importing the keyword file. Note that the NONLIB Card utility itself
does not import any keywords. It only registers the NONLIB Cards in TDM, after which the user must
import the keyword file again.
There are two steps involved in using a NONLIB Card:
1. The user must register the NONLIB Card by running the NONLIB utility:

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2. After switching to the regression mode in TDM, the user clicks on the NONLIB Card toolbar button,
shown in Figure 79.

Figure 79 NONLIB Card Toolbar Button

3. TDM opens the file searc h dialog shown in Figure 80, in which t he user locates one or more keyword
files that contain NONLIB Cards.

Figure 80 Select Keyword File

4. The user can double-click the keyword file or click the OK button. Either method starts the NONLIB
Cards registration process. When the process finishes, TDM shows the message in Figure 81.

Figure 81 NONLIB Cards Not-Registered Message

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5. At this point the NONLIB Cards are registered in a separate library called NonLibCards.lb1 in the
folder < TDM_ROO>\Data. The user clicks the OK button.
6. Now the user switches to Component Mode and registers the library by selecting the library file as
shown in Figure 82.

Figure 82 Component Mode

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7. After registering the NONLIB Cards library, the user can browse through all the NONLIB Cards in
TDM and see the properties defined for them, as shown in Figure 83. All the NONLIB Cards are
registered under a databank called NONLIB.

Figure 83 NONLIB Cards in Library

The user can now proceed with importing the keyword file. The user must manually register the
NONLIB Cards file created in TDM from the specified location. The NONLIB Card utility only creates
library and adds the NONLIB Cards to it.

Import a Keyword File Containing NONLIB Cards

The user switches again to Regression mode, clicks on the Import Regress.inp toolbar button and
selects the keyword file to import. The keyword import proceeds as usual.

Other Features of the NONLIB Card Utility

If the user runs the NONLIB Card Utility on a keyword file for which the NONLIB Cards are already
registered, TDM overwrites the component data.
If the user has already registered the NONLIB Card library, TDM shows the dialog of Figure 84.

Figure 84 NONLIB Cards Registered Message

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If the user has deleted the NONLIB Cards from the library, or has skipped the first step while importing a
keyword file that contains NONLIB Cards, the keyword import utility complains that it cannot proc eed,
because the keyword file contains unregistered NONLIB Cards, as shown in Figure 85.

Figure 85 NONLIB Cards Not-Registered Message

If TDM passport protection is applied to the NONLIB Card library, the user must unlock the library first
before running the NONLIB Card utility.

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C HAPTER 9
Batch Processing for TDM Regress
In This Chapter
Introduction to Batch File Processing ............................................................................................. 97
Use the Batch File Proc essor ........................................................................................................ 97
Batch File Syntax Specification ...................................................................................................... 97
Examples of Diagnostics Messages ............................................................................................. 100
Examples of Batch Files .............................................................................................................. 100

Introduction to Batch File Processing

The Batch Processing facility allows the us er to:
 Process multiple files without user interaction.
 Process previously configured regress cases in .rgx files.
 Process regress cases by importing .inp and .prz files from other applications
 Create an .rgb batch file of instructions for batch processing
 Build an Alpha regression case through the batch file
 Save the processed regress case in an .rgx file, whether from .rgx, from .inp, from .prz or from Alpha
case.
 Detect syntax errors and perform runtime error diagnostics
 Log all errors into an optional log file.

Use the Batch File Processor

The command line tool ‘Regress’ is used for Regress batch processing.
Syntax: BatchRegress batchfilepath

Batch File Syntax Specification

 The minimum required syntax is shown in Block letters
 Optional elements are enclosed in square brackets: [ ]
 The description directly follows the command and is shown in gray
@WORKLIB=Registered_Libname
This statement must be present and is used to acquire any necessary data needed
to run regression for the component(s) in use.
@SYSLOG=logfilepath
@SYSLOG can occur anywhere and from that point on if a parsing error occurs, it
is logged to the logfile at logfilepath.
Example of an error log [note error in the Import keyword]:

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Error In Line(4): Imprt = c:\testing\test.inp

@PROCESS
@process can occur anywhere outside of Batch-ENDBACTH or ALPHA-ENDALPHA blocks.
Blocks parsed till then will then be processed. Previously processed blocks will
not be reprocessed. This will help in checking the batch file for parsing errors
without actual processing which can be slow.
Comments can be included beginning with ‘//’
Comments and statements allowed one per line.
Inline comments can be used by using the comment characters ‘//’
For example:
// This is a full line comments
Whereas following is an inline comment // this is inline comment
Quotes or double quotes are neither necessary nor allowed for file paths,
irrespective of embedded spaces
Batch processing is NOT case-sensitive
There are two kinds of processing blocks possible in a batch file. A Batch block
allows processing of .rgx or .inp/.prz files. An ALPHA blocks allows
configuration and processing of an Alpha case.
Batch [Optional_Batch_Name]
If used, the optional batch name is provided in the syntax/error log making it
easier to diagnose the problem.
Open = .rgx file path
Import = .inp file path
If multiple Open or Import statements are present, the last Open (.rgx) or Import
(.inp) statement will be used
RUN = Scenario_name, Scenario_Name
Specifies the Scenario(s) to be run. This statement can be entered multiple times.
These Scenarios are run in the order they are specified.
The place holder * causes all the scenarios to be run. In this case, the execution
order is unpredictable. If this option is absent, then all Scenarios are
automatically run. In this case, the execution order is as stored in the case.
NORUN
When used no scenarios are run and no data is sent to the databank. Any Save or
SaveAs statements are still processed. NORUN statement anywhere in the batch will
override any RUN statements in the batch
DB = Scenario_name, LibName::DBType::DBName
This can be specified multiple times for the same or different scenarios. If there
is a DB statement for a given scenario, results will be sent to the specified
DB after a successful run of that scenario. Invalid LibName::DBType::DBname will
result in an error.
INFO = [None, Normal, Full, Debug, Trace]
This is currently not used and the information is provided at what could be
considered ‘Normal’. This feature will be available in future versions. This
statement is currently valid for syntax.

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LOG = CPP_LOG_PATH, FOR_LOG_PATH

Currently not used but valid for Syntax. This will be available in future versions
and when used, C++ and Fortran server log output will be sent to the specified
files. If used both files must be specified.
Save
Valid only for Open statement (not in case of Import). The opened case
specification along with the results will be saved in the opened .rgx. It is the
users responsibility to make sure that the .rgx is available for writing.
SaveAs =.rgx file Path
SaveAs will save last open case in .rgx at the specified path
End Batch
Alpha [Optional_Batch_Name]
initiates Alpha Regression
INBank = LibName::DBName, LibName::DBName,…
Bank search order for table generation for Alpha regression
COMPonent = ComponentName
This is the component for which the Alpha regression is being performed.
TRange = MinValue, MaxValue, [TTPTC], [UOMString]
Temperature range for generating vapor pressure data for Alpha regression.
STEPs = [INCR/NPTS],Value
Specification to divide the Temperature range into intervals. This can be
specified as a double interval or the number of points (integer) within the range.
EOS = SRK/PR, AlphaFormString
Can be specified multiple times. If multiple specifications are made for the same
EOS, the last one will be used
IV = SRK/PR, Value[3]
FX = SRK/PR, Value[3]
Initial and Fixed Values for corresponding EOS. In case of multiple
specifications for the same EOS, the last one is used.
DB = SRK/PR, LibName::DBType::DBName
If there is a DB statement for a given EOS, results will be sent to the specified
DB after Alpha regression for that EOS. Invalid LibName::DBType::DBname will
result in an error. Note: The DBType for SRK is SRKO.
MAXIter = Value
Maximum iterations, default is 50
ACCu = Value
Accuracy, default is 6 digits
SaveAs =.rgx file Path
SaveAs will save the case created for this Alpha regression
End Alpha

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Examples of Diagnostics Messages

Syntax Error:
Error In Line(13): EqS = Srk, SOAVE79
Runtime Error due to Invalid Temperature Range:
<<Error>>
Alpha DataGeneration for Batch:$NONAME, Case:alpha1failed
Regression: Failed, Number of Variables: 3, Number of Equations: 20 , Number of
Iterations: 0
Diagnostic: TEMPERATURE DATA LESS THAN 0 OR GREATER THAN TC
Aborting this case...
Runtime Error due to Failure of Regress to Solve
<<Error>>
Alpha DataGeneration for Batch: PRKALPHA, Case:alpha2failed
Regression: Failed, Number of Variables: 3, Number of Equations: 20 , Number of
Iterations: 200
Aborting this case...
Runtime Warning due to the specification of non-existent/unavailable
Library::BankType::DataBank
<<Warning>>
BatchName:$NONAME, DB statement in:alpha2
-->> DB= SRK, batch::SRKO::ALPHAT3
Failed During Processing

Examples of Batch Files

Batch Case:
@SYSLOG=C:\rgbatch.log
@WORKLIB=TDM_2.0
BATCH Batch1
O = c:\PRLDN5.rgx
Import = C:\TDM_PH3\kwd_import\inp\bh.inp
run = AN1
//NOrun // this can be uncommented to disable the run
db = AN1, batch::NRTL::NRTL
db = an1, test1::db2, an3, test2:db4
// The second statement will cause syntax error as test2
// and db4 are separated by ‘:’ instead of ‘::’
INF = debug
log = d:\cpp\cpplog, d:\fort log\fortlog
// While the above two statements will not cause a syntax error,
// they currently have no effect
SA = c:\testbatch.rgx
END BATCH
@PROCESS
Alpha Case:
@WORKLIB=TDM_2.0
@SYSLOG=C:\rgbatch.log
ALPHA SSALPHA

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inb = TDM_2.0:PROCESS
inb = TDM_2.0:SIMSCI
comp = CO2
TR = 20, 200, TTPTC, F
TR = 100, 150, K
STEP = 5.5
Steps = NPTS, 20
EOS = Srk, SOAVE79
//EOS = Srk, 6
// Alpha Form can be numeric (e.g. 6 above)
// or can be mnemonic (e.g. SOAVE79)
iv = pr, 0.1, 0.2
// Since only srk is being run the above statement has no effect
fx = srk, 0.1345, 0.2654, 0.3
db = srk, batch::SRKO::ALPHAT3
db = pr, test2::PR::dby
// The second db statement will cause a warning
// as ‘PR’ is not being run
maxi = 200
accu = 7
sa = C:\testa2.rgx
end Alpha

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C HAPTER 10
Components and Thermodynamics Window
for Regress
While creating a regress case, as shown in Figure 60, the user clicks the Create Components and
Thermo Methods button. TDM opens the Components and Thermodynamics window, shown in
Figure 86, in which the user can select and edit components, method slates, and data files to use to
process the regress case.
This window controls only the components and thermodynamic methods for the selected regress case.
Although it looks similar, it is not the same as the Components and Thermodynamic GUI available
from the main application.

In This Chapter
Library Tab ................................................................................................................................. 104
Method Tab ................................................................................................................................ 108
File Tab...................................................................................................................................... 112

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Library Tab
The Components and Thermodynamics window opens to the Library t ab, in which t he us er can select
the components for the regress case.

Figure 86 Library Tab

Components
The user can select components in the Library tab, merely by double-clicking on the component names,
or by dragging and dropping the components into the Selected Components list on the left side of the
window. The user can also type a Library ID into the Add Library Component field, and then click the
Add button. The entered component appears in the Selected Components list.
To narrow down the list of components from which t o choose, the user can select a Component Family.
The Component Family list contains the names of the selected databanks, and the names of several
general types of chemicals, such as acids, ketones, petroleum lightends, and so on. If the user selects a
databank name, TDM displays only the components that are present in that databank. The names of the
other databanks appear dimmed in the Bank Search Order list. If the user selects a chemical family,
TDM displays components from all databanks, but only those that belong to the selected family.

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The user can click on one of the column headings to sort the list by that column. To narrow t he list down
even further, the user can type text into the Filter field. The Component list then displays only the
components that have names, IDs, or formulae that begin with the filter text, based on the selected sort
column. The user can type the standa rd wildcard characters * and ? within the filter field.
Unless the user has selected a databank name in the Component Family list, the component list shows
all components that are in the standard data banks. However, the user can select only those components
that are actually present in databanks shown in the Bank Search Order list. If the user tries to select a
component that is not in one if the databanks in the Bank Search Order list, TDM displays the error
message shown in Figure 87.

Figure 87 Component Not Found

To resolve this problem, the user must move into the list one or more databanks that contain the
component.
E very selected component keeps an internal record of the databank search order and the value of the
Cascaded Search flag that existed at the time the user selected the component. If desired, the user can
change the bank search order and the Ca scaded Search flag before selecting every component, giving
each component a unique set of criteria.
The user can right-click on a component in the Selected Components list to open the pop-up menu
shown in Figure 88.

Figure 88 Component Right-Click Menu

From this menu, the user can Rename the component, Delete the component from the Selected
Components list and therefore from the regress case, or view the Details of the component.
If the user renames the component, the new name exists only in the given regress case. The component
retains its original name in all other regress cases, and in the system databases.

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Thermo Data Manager 4.3 User Guide Components and Thermodynamics Window for Regress

The detail screen in Figure 89 shows that the user selected t he component when Cascaded Search was
set On, and the Component Family filter was not set to a single databank. TDM found no information in
the first databank, found some information in the second databank, found further information in the th ird
databank, and nothing in the remaining databanks.

Figure 89 Component Detail with Cascaded Search On

The detail screen in Figure 90 shows that the user selected t he component when Cascaded Search was
set Off, and the Component Family filter was not set to a single databank. TDM found no information in
the first databank, found some information in the second databank, and stopped searching.
If t he user had s elected a single dat abank from the Component Family list, the component detail screen
would show only that databank, no matter the setting of t he Ca scaded Search, and no matter how many
other databanks might have information about the component.

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Figure 90 Component Detail with Cascaded Search Off

Reload Component Data

After the user changes the data in a databank, or after a databank that had held component dat a is no
longer present and the user wants to switch to a different bank, TDM may no longer be able to find the
information for one or more components when it processes the regress case.
To resolve this problem, the user can click on any or all components in the Selected Components list,
using the <Control> and <Shift> keys as needed, then can click the Reload Component Data button.
TDM opens the Reload Component Information window, shown in Figure 91.

Figure 91 Reload Component Information

The user must select whether to reload the component information for all components or only for the
selected ones. Then the user must select a plan for reloading component information:
 To reload information using the bank search order and value of the Ca scaded Search flag that the
component already has. This option is most commonly used after the user modifies the data in a
databank and wants to reload the current components with the updated data.
 To reload the information using the bank searc h order and value of the Ca scaded Search flag with
those currently set on the Library tab. This also replaces the component’s bank search order and
Cascaded Search setting. This option is used when the bank that was previously used for a
component is no longer present and the user wants to switch to a different bank.
 To try to reload information using the bank search order and value of the Ca scaded Search flag that
the component already has. If those criteria are no longer valid, usually because the databanks have
changed, TDM replaces the component’s stored bank search order and value of the Ca scaded
Search flag with those currently set on the Library tab. This also replaces the component’s bank
search order and Ca scaded Search setting.

Databanks
The Available Banks list shows all t he databanks that are available in the list of Libraries in Use, which
is on the File tab. The user can move drag and drop databanks from the Available Banks list into the
Bank Search Order list.

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To change t he order in which TDM searches the databanks, the user can drag databanks up and down in
the Bank Search Order list. Depending on the problem at hand, the user may want to drag to the top of
the Bank Search Order list the databanks that are likely to have the most basic and accepted
information about the component; or the user may want to drag to the top any user -created databanks
that have special, recent or experimental information about the component.
When processing each component in the regress case, TDM searches the d atabanks for information.
 If the Ca scaded Search box is checked, TDM draws component information from the topmost
databank in the Bank Search Order list. If the first databank has no data for the component, TDM
looks in the next databank in the list, and so on down the list of databanks. Even when TDM find
information in one databank, it continues to look down the list, to find furt her information that earlier
databanks might not have. Information in databanks higher in the list takes priority over information
in databanks lower in the list. If the component does not exist in any of the databanks in the Bank
Search Order list, TDM displays the error message shown in Figure 87.
 If the Ca scaded Search box is unchecked, TDM tries to draws component information from the
topmost databank in the Bank Search Order list. If the component does not appear in the topmost
databank, TDM searches the next databank, and so on until it finds a databank that has information
about the component, or reaches the bottom of the list. Once TDM finds a databank that has
information about the component, it stops searching, even though later databanks may have more
information. If no databanks in the list have information about the component, TDM displays the error
message shown in Fi gure 87.

Method Tab
The user can create one or more Method Slat es for the regress case, by selecting the Method tab, as
shown in Figure 92.

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Figure 92 Method Slate Tab

To create a Method Slate, the user enters a name for the slate in the New Method Slate field, as shown
in Figure 93, then either presses the <Enter> key or clicks the Add button.

Figure 93 Enter Name for New Method slate

The name appears in the Method Slate Name dropdown list, shown in Figure 94.

Figure 94 List of Method Slates

The user selects a method slate from the list, and then opens the Data controls to select the actual
methods for that slate. The Data controls list two main types of data for which the user can select
calculation methods: Thermodynamic Data and Transport Data. Under each of these are sub
categories, as shown in Figure 95.

Figure 95 Method Slate Controls

Thermodynamic Data
The user can right-click on the Thermodynamic Data node and select the desired thermodynamic
method from the list. TDM applies the selected method to all phases of all properties to which the met hod
applies. For any phase or property to which the selected method does not apply, TDM selects an
appropriate method to give a complete, consistent set.

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Figure 96 shows that the user selected the Chao-S eader method, which TDM assigned to the liquid
phases of t he Equilibrium property. The CS method is not appropriate for any other properties or phases,
so TDM assigned the CP, SRK, RK and API met hods to those ot her propert ies and phases as shown.

Figure 96 TDM Selects Appropriate Methods

The user can select a calculation method for the properties Enthalpy, Equilibrium, Density and
Entropy, merely by right-clicking on the name of the property and selecting a method from the list. The
list shows only thos e methods that apply to all three of the phases Vapor, Liquid 1, and Liquid 2. Figure
97 shows a partial sample list of the thermodynamic methods that are available to these three phases of
the Entropy property.

Figure 97 Select Thermodynamic Method for All Phases

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The user can select individual methods for eac h phas e, by right -clicking on the name of the phase and
selecting a method from the list. The name of the method appears next to the phase or property to which
it applies. Figure 98 shows a single method selected for all phases of Entropy, and individual met hods
selected for each phase of Density. The list of methods available to individual phases is usually longer
than the list available to the property.

Figure 98 Select Thermodynamic Methods for Individual Phases

Some phases of some properties have only one calculation method. That method appears already
selected, and the user cannot select a different one. Figure 95 shows the Library method already
selected for the Solid phas e of the Enthalpy property.

Transport Data
The user can select calculation met hods for Dynamic Viscosity, Thermal Conductivity and Surface
Tension, merely by right-clicking on the name of the property and selecting a met hod from the list. The
list shows only those methods that apply to all three of the phases Vapor, Liquid 1, and Liquid 2. TDM
assigns the selected method to all phases: Vapor, Liquid 1 and Liquid 2. Figure 99 shows the transport
methods available to all three phas es of the Dynamic Viscosi ty property.

Figure 99 Select Transport Methods for All Phases

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Thermo Data Manager 4.3 User Guide Components and Thermodynamics Window for Regress

The user can select individual methods for eac h phas e, by right -clicking on the name of the phase and
selecting a method from the list. The name of the method appears next to the phase or property to which
it applies. Figure 100 shows a single method selected for all phases of Dynamic Vi scosi ty, and
individual methods selected for each phases of Thermal Conductivity.

Figure 100 Select Transport Methods for Individual Phases

The user can select only a single Surface Tension method, because Surface Tension does not apply
to individual phas es.

File Tab
On the File tab, shown in Figure 101, the user can select libraries from the Available Libraries list on the
left and drag them into the list of Libraries In Use on the right. This makes all the databanks of those
libraries available for the user to select or arrange on the Library tab, shown in Figure 86.

Figure 101 File Tab

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To remove a library, the user right-clicks on a library in the Libraries In Use list and selects the Remove
item, as shown in Figure 102.

Figure 102 Remove Library

If the Bank Search Order list on the Library tab held any of the databanks of the now-removed Library,
those databanks disappear from Bank Search Order list.
When the user clicks the OK button, the Components and Thermodynamics window closes. If the user
loaded components from a particular databank, then removed the databank from the Bank Search
Order list, TDM can no longer process the component. The error message shown in Figure 103 appears.

Figure 103 Bank Search Order Validity Warning

The user must return to the Library tab and click the Reload Component Data button.

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C HAPTER 11
Property Synthesis
The Property Synthesis utility predicts a component’s functional properties, such as vapor pressure,
density, viscosity and others, based on the molecular structure for a wi de range of temperatures.

In This Chapter
Open the Property Synthesis Utility .............................................................................................. 115
Print Results ............................................................................................................................... 121
Draw a Molecular Structure ......................................................................................................... 121
SMILES ..................................................................................................................................... 122
Info about Property ..................................................................................................................... 123
Select Units ................................................................................................................................ 124
Experimental Data and Calc ulation Options .................................................................................. 125
Component Property Mapping ..................................................................................................... 126

Open the Property Synthesis Utility

To use Property Synthesis, the user must first create a User Library and add a new databank. The
Property Synthesis utility does not work on System Libraries and databanks.
There are three ways to open the Property Synthe si s window.
 The user can right-click on the component in the Component Data window and select Property
Synthe si s from the pop-up menu.
 The user can select the component, and then select the Tool s menu and then Property Synthe si s
from the menu bar.
 The user can click the Property Synthe si s button on the Toolbar.

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Either method opens the Property Synthe si s window shown in Figure 104. If t he component is a known
component, its structure appears in the Drawing Area on the right hand side of the Property Synthe si s
window.

Figure 104 Property Synthesis Window, Summary Tab

The Property Area on the left side has five tabs. The first tab summarizes the data and calculations from
the four estimation methods shown on the other tabs. These remaining four tabs all estimate the
properties of the component, each according to a different group-contribution estimation method:
Marrero and Gani (2001), Constantinou and Gani (1994), Joback and Reid (1987), and finally
Wilson and Jasperson (1996).

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Figure 105 shows the page of the Marrero and Gani method.

Figure 105 MG Tab, Primary and Secondary Properties

The first section of the page is a header with the chemical name, the CAS number and the molecular
weight of the drawn compound. The user enters the CAS number, or retrieves it from a TDM database,
and retrieves the name from a TDM database.
The second section is the Primary Properties section. Primary properties are those properties that only
depend on the molecular structure. For each property, the following data appears:
 Short identifier
 Unit of measure
 Estimated value, calculated using the active method
 Experimental value - If this value is available, the user can enter it or retrieve it from an internal data
base
 Relative error, in percentage of units - If the experimental value is available, TDM calculat es this
error as Rel. Error = Abs Error/Exp. Value*100
 Absolute error - If the ex perimental value is available, TDM calculates this error as: Abs. Error =
ABS(Exp. Value – Est. Value)
The next section lists the Secondary Properties, which are those that depend on both the molecular
structure and primary property values. TDM calculates secondary property values using as input data the
estimated primary property values or user-supplied values. The information offered for each secondary
property is the same as that offered for primary properties.

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Thermo Data Manager 4.3 User Guide Property Synthesis

Figure 106 shows the Functional Properties, which depend mainly on temperatures, but can also
depend on molecular structure, primary or secondary properties, or even other functional properties.

Figure 106 MG Tab, Functional Properties

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Figure 107 shows the final section of the page, which lists the group description of the drawn chemical
structure according to the current active method.

Figure 107 MG Tab Group Properties

The Summary page differs from t he other pages in the way it displays the results. Figure 107 and Figure
show that the first section of the Summary page is similar to those of the other pages, but it also shows
the SMILES string of the drawn molecular structure.
The next section shows the best results for each property obtained from the different methods. The
criteria to select the best results are as follows:
 If the experimental value is available, Property Synthesis chooses the results by comparing the
relative errors obtained from each method and selecting the lowest one.
 Otherwise, the selected results are those calculated by the Marrero and Gani method. If this
method cannot provide an estimate for a given property, the utility uses the results from the
Constantinou and Gani method. If this does not give the estimate either, the selection goes to the
Joback and Reid method, and as a last resort, the utility uses the Wilson and Jasperson method.

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The summary data can be lengthy, and the user might have to scroll down to see all of it, as shown in
Figure 108.

Figure 108 Property Synthesis Window, Summary Tab Scrolled

If a method cannot estimate results for a given component, the Property Synthesis utility disp lays the
error message shown in Figure 109.

Figure 109 Unable to Estimate

The complete references to the four property estimation methods are:

1. Marrero, J. and Gani R. (2001). Group-cont ribution based estimation of pure component properties.
Fluid Phase Equilibria 183-184, 183-208.
2. Constantinou, L. and Gani, R. (1994). New Group-Contribution Method for the Estimation of
Properties of Pure Compounds. AIChE. J., 10, 1697-1710
3. Joback, K. G. and Reid, R. C. (1987). Estimation of Pure-Component Properties from Group
Cont ributions. Chem. Engng. Commun., 57, 233-243
4. Wilson, G. M. and Jasperson L. V. - Critical Constants Tc, Pc - Estimation Based on Zero, First,
Second-Order Methods. AIChE Meeting, New Orleans, LA, 1996.

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Print Results
The user clicks the Print Results button in the lower right corner to open the Print/Export screen, as
shown in Figure 110.

Figure 110 Print/Export Screen

On this screen, the user clicks the Save to Word File Format … button to save the results to a file, or
clicks the Print … button to send the results to a print er.

Draw a Molecular Structure

To draw a molecular structure, the user can choose any of the drawing tools shown on the toolbar in
Figure 111.

Figure 111 Tools for Drawing Molecular Structures

This example starts when the user clicks the aromatic ring button on the toolbar.

The user selects the aromatic ring and double-clicks on the

connection circle

For this structure, note the properties in the property area

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To add the atom type on the connecting bond, the user

right-clicks on the connection circle and then selects the
atom type.

SMILES
The Property Synthesis utility can use a molecule’s SMILES description to draw the molec ular structure.
The user right-clicks in the drawing area, selects Import, and then selects SMILES.

Figure 112 Importing a SMILES Description

The utility opens the window shown in Figure 113, into which the user writes or pastes the SMILES
description. When the user clicks the OK button, Property Synthesis draws the molec ule and shows the
calculated properties.

Figure 113 Enter a SMILES Description

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If the user enters a SMILES string that is not valid, or that contains a molecule that the Property
Synthesis utility does not support, the Property Synthesis utility displays the error message shown in
Figure 114.

Figure 114 Invalid SMILES String

Info about Property

In the Summary window, the user can double-click on any property in the Property Area to open the
Info about Property window, as shown in Figure 115. This window dis plays the information about the
given property.

Figure 115 Property Information

At the bottom of the window is the Go to Input Data button, which the user can click to open the
Experimental Data and Calculation Options window.

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Select Units
The user clicks the Select Units button at the bottom of the drawing area. The Property Synthesis utility
opens the Select Units window, as shown in Figure 116.

Figure 116 Select Units

The user clicks on a property in the Properties list, then clicks on a unit of measure in the Units list.
When all the desired units of measure are correct, the user clicks the OK button. The Property Synthesis
utility uses the selected units of measure to display the information in the Summary report and the
estimation method tabs.

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Experimental Data and Calculation Options

In the Experimental Data and Calculation Options window, shown in Figure 117, the us er can enter
the experimental values for all the primary and secondary properties that the Property Synthesis utility
estimates. Primary and secondary properties are specific to each method.

Figure 117 Property Synthesis Input Data Window

Property Synthesis uses the experimental values in the Experimental Data and Calculation Options
window to compare relative errors of the four methods. The met hod that comes closest to the
experimental value for each property is the method the program selects as best suited for that specific
property. The utility normally passes back to TDM only the predicted values for eac h property. However,
If the user checks the Data Override option for a property, Property Synthesis sends to TDM the
experimental data instead of the predicted data.
The Range of Temperatures items allow the user to specify the temperatures at whic h the functional
properties are calculated. The Re set button clears all values.
The Use Exp. Values checkbox, when checked, sends the experimental values as input data to the
different estimation methods implemented in Property Synthesis. The experimental values serve to
estimate the non-primary properties, and the utility overwrites the real data.
When the user finishes entering experimental data and clicks the OK button, the Experimental Data
and Calculation Options window closes and the us er returns to the Property Synthesi s window.

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Component Property Mapping

The following lists the component properties available in the Property Synthesis utility. Thes e properties
can be mapped into a Library Manager formatted binary file, with extension .lb1 or .lb2, for TDM to use.

Fixed and Point Properties

 Critical Temperature (Tc)
 Critical pressure (Pc)
 Critical Volume (Vc)
 Critical Compressibility factor (Zc)
 Gibb’s free energy formation
 Heat of Formation
 Heat of Fusion
 Molecular Weight (MW)
 Normal Melting Point (NMP)
 Normal Boiling Point (NBP)
 Acentric Factor (ω)
 Chemical Abstract Number (CAS number)
 Solubility Parameter
 Dipole Moment

Temperature-Dependent Properties
Table 14 shows the temperature dependent property data from Property Synthesis and the correlation
numbers that map the properties into TDM:
Table 14 Temperature-Dependent Property Correlation Data

Temperature-Dependent Property Mapped TDM Correlation Number

Liquid Density 16
Thermal Conductivity 4
Liquid Viscosity 20
Ideal Gas Heat capacity 1
Heat of Vaporization 53
Liquid Enthalpy 54

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Fill from Structure

The user can create a new component, as in Figure 118, and have TDM calculate the component's
properties using UNIFAC structures.

Figure 118 Create New Component

Figure 119 shows the user entering information for the new component. TDM assigns the SIMSCI ID.

Figure 119 New Component with No Formula or CAS Number

Not knowing the CAS number, the user can leave this field blank. TDM does not allo w the FORMULA
field to be blank, so the user can enter just the letter x.
Figure 120 shows two new components, once created from scratch, and the other created as a copy of
Acetic Acid, then given its own name. The one created from scratch has no formula, and the other has
the same formula as Acetic Acid.

Figure 120 Two New Components

The user checks the checkboxes for both the new components to select them, and then selects the
Basi c tab on the right side of the window.

Figure 121 Basic Properties of the New Components

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In Figure 121, the grid in the Ba sic tab shows that the first new component has no properties defined.
The second new component has the same defined properties as Acetic Acid, the component on which it
was based.
The TempDep tab, as shown in Figure 122, displays the temperature-dependent properties for the
selected component, which in this case is the new component that has no properties defined. The user
can select any of the properties on this tab, and they will all show values of zero.

Figure 122 Temperature-Dependent Properties of a New Component

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Figure 123 shows the Ba sic Propertie s on the Fixed tab. Again, the completely new component has
values of zero for all properties, and the new component based on the existing component Acetic Acid
has the properties of that existing component.

Figure 123 Fixed Basic Properties of New Components

Figure 124 shows the Critical Properties on the Fixed tab.

Figure 124 Fixed Critical Properties of New Components

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Figure 125 shows the Molecular Constants on the Fixed tab.

Figure 125 Fixed Molecular Constants of New Components

Figure 126 shows the Fixed Heat and Energy Data on the Fixed tab.

Figure 126 Fixed Heat and Energy Data of New Components

Figure 127 shows some of the Mi scellaneous Properties on the Fixed tab.

Figure 127 Fixed Miscellaneous Properties of New Components

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Figure 128 shows more of the Mi scellaneous Properties on the Fixed tab.

Figure 128 More Fixed Miscellaneous Properties of New Components

To build the molecule of the new component, the user selects the UNIFAC tab, as shown in Figure 129.
The Category drop-down list offers several categories of molecular structures, and the Group
drop-down list shows the individual types. The category names and group numbers mostly conform to
the UNIFA C standard, with a few additional items developed by SimSci. The Structure field shows a
representation of the molecular structure.
Figure 129 shows the user selecting Amide group 421 to insert into the new component. When the user
clicks the Insert Group button, the structure appears in the lower grid.

Figure 129 UNIFAC Tab Selecting an Amide Group

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Figure 130 shows the grid after the user selected and inserted Amide group 421, seven copies of
Naphthene group 1001, and Acid group 100. To insert more than one copy of a given group, t he user
clicks the Insert Group button once, then clicks the up and down arrows in the Group Count column of
the grid.

Figure 130 UNIFAC Tab Selecting Several Groups

After selecting all the groups and the quantities of each group that will form the structure of the new
component, the user clicks the Fill from Structure button.

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To verify that TDM calculated the properties of the new component, the user can select the TempDep
tab again. Figure 131 shows that the properties of the new component now have values, where Figure
122 showed them empty.

Figure 131 TempDep Properties After Filling from Structure

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Figure 132 shows some of the miscellaneous properties of the new component, compared to Figure 127,
which shows the properties without values.

Figure 132 Miscellaneous Properties After Filling from Structure

Figure 133 shows some of the critical properties of the new component, compared to Figure 124, which
shows the properties wit hout values.

Figure 133 Critical Properties After Filling from Structure

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When the user selects the other new component, the one created from an existing component, the
UNIFAC tab shows the structure of the original component already loaded into the grid, as shown in
Figure 134.

Figure 134 Structure of Component Created from Existing Component

Figure 135 shows the grid after the user selected and inserted Aromatic group 1223 and three copies of
Ketone group 1322. To ins ert more than one copy of a given group, the user clicks the Insert Group
button once, then clicks the up and down arrows in the Group Count column of the grid.

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Figure 135 Add Molecular Structures to a New Component

After the user clicks the Fill from Structure button, TDM calculates the properties that are not already
calculated. Figure 136 shows that TDM calculated the Rackett property for the new component, even
though Figure 132 shows that this component did not have the Rackett property defined before.

Figure 136 Fixed Properties Calculated from Structure

TDM does not change the other properties to match the new molecular structure, but rather keeps the
existing values. To have the Fill from Structure function recalculate any of the existing properties, the
user must clear the properties in the grids before clicking the Fill from Structure button.

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Glossary
Checked Components are components checked in the component viewer. The data for all the checked
components appears in the Property form. The user can check more than one component. The user can
view and modify the dat a for checked components.
Databanks are a collection of components for which all necessary data are available, either by TDM or
by the user.
Data Types The dat a types are a collection of different databank types. There are two data types
available - Unary and Binary.
Databank Types A databank type is useful in predicting or estimating property data for the components.
For example, a pure component databank type of Unary data type predicts the physical and temperat ure
dependent properties of the component.
The other data types are us eful in predicting the liquid densities, liquid activity coefficients and equation
of states of the components.
Libraries A collection of databanks. The libraries can be either system or user libraries. TDM native
libraries include the SimSci databank (SIMS CI), the Process databank (P ROCESS), and the Electrolyte
databank (OLILIB).
Primary File/Library A primary library is the reference library, which TDM refers for component names
and properties. Only a system library can be set as a Primary File.
Selected Component A component selected in the component viewer. A selected component is
highlighted. The data for the selected c omponent appears in the Property form. The user c an select only
one component at a time, and can view the data only for a selected component.

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