SimSci

Thermo Data Manager 3.8

User Guide

May 2014
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2014 by Invensys Systems, Inc. All rights reserved.

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 Contents

Table of Contents
INTRODUCTION TO THERMO DATA MANAGER 6
Overview 6
About This Manual 6
Who Should Use TDM? 7

USER INTERFACE 7
Overview 7
Color Status Indication 7
Interface 7
Databank Browser 8
Library Browser 8
Component Viewer 8
Component Filter 8
Status Bar 8
View Option 9
Tool Tip 9
Property Form 9
Pure Component Databanks 9
Basic Tab 9
TempDep Tab 9
Fixed Tab 10
UNIFAC Tab 10
Custom Tab 10
Binary Databanks 10
Data Tab 10
Summary Tab 10
QuickEntry Tab 10

TDM BASICS 10
Start TDM 11
Open a Saved User Library 11
Explore a Library 12
Unregister Library 13
Select Databanks 14
Select Components 14

DATA ORGANIZATION 15
Overview 15

User Guide i
 Contents

Unary Databank Type 15

Pure Components Databank Type 15
Alpha Databank Type 15
COSTALD Databank Type 15
Rackett Databank Type 16
BWRS Pure Databank Type 16
Virial Databank Type 16
IDIMER Databank Type 17
Binary Databank Type 17
Interaction Parameters for Equations of State 17
Interaction Parameters for Liquid Activity Coefficient Models 18
Interaction Parameters for Azeotropes 18
Interaction Parameters for Henrys Law 18
Henry's Law 18
Units of Measure Considerations for Henry's Law 19
Example 20
Reference 20

USER LIBRARIES AND COMPONENTS 21

Create a User Library 21
Add a New Databank to a User Library 21
Delete a Databank from a User Library 23
Component Identification 23
Component Names and Color Codes 25
Add a Known Component to a Unary Databank 25
Add a New Component to a Unary Databank 27
Copy an Existing Component to a New One 29
Add More Components 31
Update Component Details 33
Add Petro Components 35
Add a Component Pair to a Binary Databank 37
Add More Pairs 39
Modify Component Data in the User Library 39
Delete a Component 39

LOCAL LIBRARY FILE 40

Overview 40
Description 40
Illustration 40

User Guide ii
 Contents

Creating a local library 41

PLOTS 42
Overview 42
Plot a Single Component Property 43
Change the Temperature Range 43
Add a Component to a Plot 44
View Plots for Two or More Properties 45
Estimate Property Values 45
Export the Plot Values to Excel 45

ADVANCED TOPICS 45
Global Settings 45
Component Filter 46
Search on Component Name 46
Search on Component Formula 46
Search on Alias 47
Search on Family Group 47
Sort Components 47
Export Libraries, Databanks and Components 47
Import Libraries 48
Import DECHEMA files 49
Import ThermoML Files 50
Import DIPPR Files 53
Import Databanks and Components 54
Validate Input Specifications 55
Customize the Property Table 56
TDM App Log 58

REGRESS 59
Overview 59
Open the Regress Utility 60
Create a Regress Case 61
Enter Data for a Regress Case 63
Change Units of Measure for Regress Case 64
Data Set Dialog 67
Data Setup 67
Data Table 69

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 Contents

Table Generator 70
Table Generation Functionality 72
Calculation Option Dialog 72
Fugacity Approach 75
VLLE and LLE Cases 75
K-Value Approach 76
Solver Setup Dialog 76
Scenario Dialog 77
Scenario Setup 78
VLE Case 78
VLLE Case 79
LLE Case 79
Regression 80
Open Regression File 83
Import Data in Regression 84
NONLIB Card Utility 85
Import a Keyword File Containing NONLIB Cards 88
Other Features of the NONLIB Card Utility 88

BATCH PROCESSING FOR TDM REGRESS 89

Introduction to Batch File Processing 89
Use the Batch File Processor 89
Batch File Syntax Specification 89
Examples of Diagnostics Messages 92
Examples of Batch Files 92

COMPONENTS AND THERMODYNAMICS WINDOW FOR REGRESS 93

Library Tab 93
Components 94
Reload Component Data 97
Databanks 98
Method Tab 99
Thermodynamic Data 100
Transport Data 102
File Tab 103

PROPERTY SYNTHESIS 104

Open the Property Synthesis Utility 104

User Guide iv
 Contents

Print Results 109

Draw a Molecular Structure 109
SMILES 110
Info about Property 111
Select Units 112
Experimental Data and Calculation Options 112
Component Property Mapping 114
Fixed and Point Properties 114
Temperature-Dependent Properties 114

FILL FROM STRUCTURE 114

GLOSSARY 124

User Guide v
 Figures

Table of Figures
Figure 1 TDM Graphical User Interface 8
Figure 2 Opening an Existing Library 12
Figure 3 Databank Information in a Library 13
Figure 4 Right-Click Menu 13
Figure 5 User Library Right-Click Menu 22
Figure 6a Databank Window Single Bank 22
Figure 7 Deleting a Databank 23
Figure 8 Work with Databanks 25
Figure 9 Add Known Component 26
Figure 10 Selecting a Component 26
Figure 11 Filter Component Names, Formulas or Aliases 27
Figure 12 Add User Component Window 28
Figure 13 Automatically Generated SIMSCI ID 28
Figure 14 Invalid CAS Number 29
Figure 15 Add Component by Copy 30
Figure 16 Copy of Component 30
Figure 17 User Databank Before Dragging and Dropping Components 31
Figure 18 User Databank While Dragging and Dropping Components 32
Figure 19 User Databank after Dragging and Dropping Components 33
Figure 20 Component Override Window 33
Figure 21 Select Component and Update Details 34
Figure 22 Update Component Details Window 34
Figure 23 Add Petro Components (s) 35
Figure 24 Selected Components 35
Figure 25 Invalid Petro Components 35
Figure 26 Selected Components 36
Figure 27 Petro Component Import 36
Figure 28 Petro Component Import 36
Figure 29 Selecting Components 37
Figure 30 Displaying Components 38
Figure 31 Saving a Databank 39

User Guide i
 Figures

Figure 32 Plotting a Component Property 43

Figure 33 Add Components to Plot 44
Figure 34 Estimating Property Values 45
Figure 35 Converting Units of Measure 46
Figure 36 Exporting Components 47
Figure 37 Import Menu 48
Figure 38 Select a DECHEMA File 49
Figure 39 DECHEMA Files in the User Library 50
Figure 40 Select a ThermoML File 50
Figure 41 ThermoML File in the User Library 51
Figure 42 ThermoML Data Import Window 52
Figure 43 Add User Component 52
Figure 44 Select a DIPPR File 53
Figure 45 DIPPR Files in the Reference Library 54
Figure 46 Saving an Imported Databank 54
Figure 47 Validate Input Specifications 55
Figure 48 Error Window 56
Figure 49 Customizing the Property Table 56
Figure 50 Assign One Custom Property 56
Figure 51 Custom Property Definition 57
Figure 52 Reordering the Component Property Data 58
Figure 53 TDM Diagnostics Error 58
Figure 54 Set Global Options for Regress Cases 61
Figure 55 Add Regress Case 62
Figure 56 New Regress Case 62
Figure 57 New Case Addition Error 62
Figure 58 Edit Regress Elements 63
Figure 59 Edit Regress Case Nodes 63
Figure 60 Regress Case Information 64
Figure 61 UOM Slate List 65
Figure 62 Create UOM Slate 65
Figure 63 Copy UOM Slate 66
Figure 64 Define a Slate of Units of Measure 66

User Guide ii
 Figures

Figure 65 Convert Units of Measure 67

Figure 66 Data Setup 68
Figure 67 Diagnostic 69
Figure 68 Select Mole or Mass 69
Figure 69 Table Generator 70
Figure 70 Calculation Option Setup 73
Figure 71 Solver Setup 77
Figure 72 Scenario Setup 78
Figure 73 Regression Pane 80
Figure 74 Select Source Databank 81
Figure 75 Run Regress 82
Figure 76 Regression Tab and Results Grid 82
Figure 77 Open Saved Regress File 84
Figure 78 Import Saved Regress File 85
Figure 79 NONLIB Card Toolbar Button 86
Figure 80 Select Keyword File 86
Figure 81 NONLIB Cards Not-Registered Message 86
Figure 82 Component Mode 87
Figure 83 NONLIB Cards in Library 88
Figure 84 NONLIB Cards Registered Message 88
Figure 85 NONLIB Cards Not-Registered Message 89
Figure 86 Library Tab 94
Figure 87 Component Not Found 95
Figure 88 Component Right-Click Menu 95
Figure 89 Component Detail with Cascaded Search On 96
Figure 90 Component Detail with Cascaded Search Off 97
Figure 91 Reload Component Information 97
Figure 92 Method Slate Tab 99
Figure 93 Enter Name for New Method slate 99
Figure 94 List of Method Slates 100
Figure 95 Method Slate Controls 100
Figure 96 TDM Selects Appropriate Methods 101
Figure 97 Select Thermodynamic Method for All Phases 101

User Guide iii

 Figures

Figure 98 Select Thermodynamic Methods for Individual Phases 102

Figure 99 Select Transport Methods for All Phases 102
Figure 100 Select Transport Methods for Individual Phases 103
Figure 101 File Tab 103
Figure 102 Remove Library 104
Figure 103 Bank Search Order Validity Warning 104
Figure 104 Property Synthesis Window, Summary Tab 105
Figure 105 MG Tab, Primary and Secondary Properties 106
Figure 106 MG Tab, Functional Properties 107
Figure 107 MG Tab Group Properties 107
Figure 108 Property Synthesis Window, Summary Tab Scrolled 108
Figure 109 Unable to Estimate 108
Figure 110 Print/Export Screen 109
Figure 111 Tools for Drawing Molecular Structures 110
Figure 112 Importing a SMILES Description 110
Figure 113 Enter a SMILES Description 111
Figure 114 Invalid SMILES String 111
Figure 115 Property Information 111
Figure 116 Select Units 112
Figure 117 Property Synthesis Input Data Window 113
Figure 118 Create New Component 115
Figure 119 New Component with No Formula or CAS Number 115
Figure 120 Two New Components 115
Figure 121 Basic Properties of the New Components 116
Figure 122 Temperature-Dependent Properties of a New Component 116
Figure 123 Fixed Basic Properties of New Components 117
Figure 124 Fixed Critical Properties of New Components 117
Figure 125 Fixed Molecular Constants of New Components 118
Figure 126 Fixed Heat and Energy Data of New Components 118
Figure 127 Fixed Miscellaneous Properties of New Components 118
Figure 128 More Fixed Miscellaneous Properties of New Components 119
Figure 129 UNIFAC Tab Selecting an Amide Group 119
Figure 130 UNIFAC Tab Selecting Several Groups 120

User Guide iv
 Figures

Figure 131 TempDep Properties After Filling from Structure 121

Figure 132 Miscellaneous Properties After Filling from Structure 122
Figure 133 Critical Properties After Filling from Structure 122
Figure 134 Structure of Component Created from Existing Component 123
Figure 135 Add Molecular Structures to a New Component 123
Figure 136 Fixed Properties Calculated from Structure 124

User Guide v
 Introduction to Thermo Data Manager

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 (CPI). 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, Henrys
constants, and UNIFAC group parameters.
The commercial version of TDM includes other widely used databases founded by
SimSci, namely:
The SIMSCI 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

User Guide 6
 User Interface

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.
The user wants to add components not available in the system
libraries.
User Interface
Overview
The TDM GUI allows the user to perform various operations for a more efficient
housekeeping 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
Delete 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 Red Data or action is required

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

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 appropriate to Binary databanks
would be visible instead.

User Guide 7
 User Interface

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 databank
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 the 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
components 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.

User Guide 8
 User Interface

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 offer 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 Basic, 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 disabled 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 Basic 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
components checkbox in the component viewer. TDM then loads the checked
components data, which the user can view and modify on other 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 data. Refer to the Plots section for further details.

User Guide 9
 TDM Basics

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
temperature-independent properties of pure components. It also has controls for
modifying the Standard Liquid Density and Normal Boiling Point.
UNIFAC Tab
The UNIFAC Tab has controls with which the user can define the UNIFAC 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.
Binary Databanks
T he B inary Component Databanks have several tabs of controls that appear on the
right-hand side of the window when the user selects B inary Databanks.

Data Tab
T he Data Tab shows the data for component j with respect to the reference
component i.
Summary Tab
T he Summary Tab displays the summary of interaction parameters for all the
checked components.
QuickEntry Tab
On the QuickEntry Tab, the user can add a new component pair to a binary databank
and edit its data. T he tab also displays the form of the equation. For example, if the
binary databank type is NRTL, the Equation Format control displays the number of
parameters for the corresponding databank type.

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.

TDM Basics
This section explains the steps necessary to start working with the Thermo Data
Manager application.

User Guide 10
 TDM Basics

Start TDM
There are several ways to start TDM from within a SIMSCI 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 user opens the File menu and the Open item.
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 extension LB1.

User Guide 11
 TDM Basics

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 librarys
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.
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.

User Guide 12
 TDM Basics

Figure 3 Databank
Information in a Library

3. The list closes when the user 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
Unregister menu item.

Figure 4 Right-Click
Menu

User Guide 13
 TDM Basics

3. The Library closes.

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,
COSTALD, Rackett, BWRS Pure, and Virial), Binary (various Equation of State
methods), Azeo, and Henrys databank types. These databank types contain pure
component data and binary interaction 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 user checks the desired components to view their 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.

User Guide 14
 Data Organization

Data Organization
Overview
TDM organizes the components and their data into 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 Databanks. The system libraries have the OLILIB,
PROCESS, and SIMSCI databanks, which are comprehensive and widely used for
their critically evaluated pure component physical properties.
Each databank is either a Unary Databank Type or a Binary Databank Type. TDM
classifies the Unary and Binary databank types further, based on their component
properties.

Unary Databank Type

Pure Components Databank Type
Pure component databank 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 choose from eleven different alpha formulations for cubic equations of
state: SRK, PR, Modified SRK 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 component.
More information on this method and applicability is available in the PRO/II
Reference Manual.
COSTALD Databank Type
The Corresponding States Liquid Density method (COSTALD) 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, both chosen so that the SRK equation best matches the vapor
pressure data.
The PRO/II Reference Manual gives more information on this method and its
applicability.

User Guide 15
 Data Organization

The COSTALD databank type consists of parameters for critical temperature,

acentric factor and critical volume. The user may override all the COSTALD
parameters here for a specific method set. COSTALD uses the parameter Vc as a
characteristic volume, not as a critical volume, and retrieves it from the COSTALD
Databank. However, the equations use pure component critical volumes when the
characteristic volume is not supplied or is missing from the COSTALD 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 (RACKETT) predicts liquid densities. The method is
applicable to most systems of light hydrocarbons. Equations relate the critical
temperature Tc, the critical pressure Pc, and the Rackett parameter for the mixture,
all to compute the liquid density.
TDM databanks 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
hydrocarbons very accurately when experimental 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 cubic 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

User Guide 16
 Data Organization

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 enthalpies,
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 the CEOS. The binary interaction parameter Kij corrects the geometric
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
displays these binary parameters for a selected thermodynamic method in a selected
databank.

Interaction Parameters for Equations of State

Equations of state for phase-equilibrium calculations apply to wide ranges of
temperature and pressure conditions. They can also calculate all the related
thermodynamic properties, such as enthalpy and entropy. The reference state for
both 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
accurately. 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 - SIMSCI
SRKP SRK- Panagiotopoulos-Reid
SRKH SRK-Hexamer
PRO Peng-Robinson
PRH PR-Huron-Vidal
PRM Modified PR
PRP PR-Panag-Reid
PPR78 - Predictive Peng-Robinson
IDIMER - Ideal Dimerization
BWRS - Benedict-Webb-Ruben-Starling

User Guide 17
 Data Organization

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 reference 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 use 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 UNIQUAC model
UNIQLL UNIQUAC model for Liquid-Liquid
UNIFAC UNIFAC model
WILSON WILSON model
TDM treats each model as a distinct Databank type. The data 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 data is
available in the system library. The user can view the Azeotrope data just as in any
other library.

Interaction Parameters for Henrys 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 infinite dilution.
Henrys Law may be used to accomplish this. The Henrys Law approach is also
useful for representing trace solutes such as organic pollutants in water.

User Guide 18
 Data Organization

Thermodynamically, the Henry's constant of a light gas (solute) i in a solvent j is

defined as the infinite-dilution limit of the ratio of fugacity to mole fraction:

Unless the pressure is high or there is vapor phase association, the fugacity may be
replaced by the component partial pressure, yiP, 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:

where,
T = temperature, in Kelvin
P = pressure, in kPa
Hij = Henrys 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. However, 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

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

where and represent conversion factors. Then the Henry correlation can be
rewritten as

User Guide 19
 Data Organization

The coefficients C1,Bank, ,, C4,Bank represent the values to be stored in the Henry
bank. They are obtained from the original coefficients as follows:

The conversion factors and for various units are given next:

Tuom K R
1 0.55555556

Puom kPa psia atm kg/cm2 bar mbar dyne/cm2 in Hg

1 6.89476 101.325 98.0665 100 0.1 0.0001 3.38639

Puom MPa N/m2 Pa psf torr in H2O mm H2O ft H2O

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
C4 1.00E-03 1.45038E-04

Reference
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.

User Guide 20
 User Libraries and Components

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 these 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.

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

Create a User Library

1. In the TDM GUI, the user 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 write
access.
1. The user selects a User Library.
2. From the Tools menu, the user selects Add and then the Databank
menu item, or right-clicks on the User Library and selects the Add
New Databank menu item, as shown in Figure 5.

User Guide 21
 User Libraries and Components

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 supporting 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 user library.

User Guide 22
 User Libraries and Components

Bank format* refers to the different number of parameters that are

supported for a databank 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.

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 both Unary and Binary Databanks from a user library.
1. The user selects the databank to delete 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 Yes 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 locate the component.

User Guide 23
 User Libraries and Components

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 databanks, 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 PROCESS
and SIMSCI databanks. TDM recognizes the component as Water when the user
databank 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 user 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 Waters interaction data, so the user must enter any such data for the new
component.
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 user creates more than one user library, and plans to employ the libraries
together 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 creates 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.

User Guide 24
 User Libraries and Components

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 data is available in both unary and
binary databanks.
The color green indicates pure component data is available only in the unary
databank 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 within the same library.

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 Tools 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

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

User Guide 25
 User Libraries and Components

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.
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

User Guide 26
 User Libraries and Components

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 user can select one or more components 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 databank.

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

User Guide 27
 User Libraries and Components

Figure 12 Add User

Component Window

TDM automatically 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.
4. To revert to the standard SIMSCI ID for this component, the user
clicks the Reset button. Once the user clicks the OK button, the
SIMSCI ID for this component becomes permanent.
5. The user enters the new components Alias, its Name, its Formula and
its CAS Number. The result should look like Figure 13.

Figure 13 Automatically
Generated SIMSCI ID

User Guide 28
 User Libraries and Components

6. The user can enter a maximum of twelve aliases, separated by

commas. An alias name should not be longer than eight characters.
7. The user clicks the OK button to save the new component in the
unary databank.
8. 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 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 based on existing
components, keeping 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 enter at
least one new alias. TDM copies the remaining data and the user starts the
modifications from that point.

The user can add the new component only to Pure Component Databanks of
Unary Data type.

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

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

User Guide 29
 User Libraries and Components

Figure 15 Add
Component by Copy

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.

User Guide 30
 User Libraries and Components

8. . To revert to the standard SIMSCI ID for this component, the user

clicks the Reset button.

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 databank with two components.

Figure 17 User
Databank Before
Dragging and Dropping
Components

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

User Guide 31
 User Libraries and Components

Figure 18 User
Databank While
Dragging and Dropping
Components

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

User Guide 32
 User Libraries and Components

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. 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.
If the user databank already contains the component that the user drops, TDM
displays the Component Override window as shown in Figure 20.

Figure 20 Component
Override Window

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

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.

User Guide 33
 User Libraries and Components

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

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

User Guide 34
 User Libraries and Components

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 user right-clicks on the Databank and selects the Add Petro
Component (s) menu item as shown in Figure 23.

Figure 23
Add Petro
Components
(s)

3. The Add Petro 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

If the user clicks Cancel, the petro components created in MTGUI

will be displayed as shown in Figure 26.

User Guide 35
 User Libraries and Components

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.
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

User Guide 36
 User Libraries and Components

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

Figure 29 Selecting
Components

4. The user selects either Alias or SimSciID.

User Guide 37
 User Libraries and Components

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

databank.
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 user clicks the Save Data button.
9. If the user exits the library without saving, TDM prompts to either
Save or Discard the changes appears.
10. The user can view the saved component pairs and their properties in
the Summary tab.

User Guide 38
 User Libraries and Components

11. The user clicks the Yes 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.
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 the
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 Yes 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 button.

4. TDM deletes the component from the databank of the user library.

User Guide 39
 Local Library File

If the user deletes 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 it refreshes the database.

Local Library File

Overview
Local library file feature found in the TDM GUI is currently exposed from Dynsim
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 locally 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 results across these machine.
To bring about this thermodynamic data-consistency, 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 generated 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.

User Guide 40
 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:

5. On clicking OK button (above message pop-up) the local library/databank

appears in the Available Banks list.

User Guide 41
 Plots

6. Move the <Local>:DB from the Available 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
thermodynamic data for the components created/used with the local library will
be the same as on the source machine.
9. Similarly, local library can be created and saved with simulation file for binary
data.

Plots
Overview
TDM has functions that generate 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 customize the appearance of plots.
The user can also change 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.

User Guide 42
 Plots

TDMs plotting feature lets the user estimate the value of a specific property
between the minimum and maximum temperature 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 graph.
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.
4. TDM produces the plot. The example 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 to
get the experimental values of the property.

User Guide 43
 Plots

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 Property 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.
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

User Guide 44
 Advanced Topics

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
1. 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.
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 corresponding X-axis and Y-axis.

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

Advanced Topics
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 (ENG) units or

User Guide 45
 Advanced Topics

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 corresponding
component.

Component Filter
TDM allows users to search and retrieve component information based on the
components 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 Case option is checked.
Search on Component Formula
The user can enter 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.

User Guide 46
 Advanced Topics

Search on Alias
The user can enter 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 the search
options and then use the one of the other 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 both the
components and databanks of both the Unary and Binary types.
1. The user selects the library, databank or component to export.
2. From the Tools menu, the user selects the Export menu item.
3. TDM opens the dialog shown in Figure 36.

Figure 36 Exporting
Components

User Guide 47
 Advanced Topics

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 DIPPR, 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 fr Chemische Technik und Biotechnologie. These files
usually contain one component. These files have the extension .IKC.
Thermodynamic Data Engine files, also called ThermoML files, that
follow the standard set by IUPAC, the International Union of Pure and
Applied Chemistry. These files usually contain one component. These
files have the extension .XML.
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

User Guide 48
 Advanced Topics

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

After the user selects a file and clicks the OK button, the contents of the file appear
in the Dechema.lib user library. Each DECHEMA file imported creates one databank
in this library, as shown in Figure 39.

User Guide 49
 Advanced Topics

Figure 39 DECHEMA
Files in the User Library

Import ThermoML Files

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

Figure 40 Select a
ThermoML File

User Guide 50
 Advanced Topics

After the user selects a file and clicks the OK button, the contents 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

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.

User Guide 51
 Advanced Topics

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 data, 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

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.

User Guide 52
 Advanced Topics

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

After the user selects a file and clicks the OK button, the contents of the file appear
in the DIPPR.lib reference library. Each DIPPR file imported creates one databank in
this library, as shown in Figure 45.

User Guide 53
 Advanced Topics

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 type *.XML, not *.TXT.
1. The user selects the library or a databank into which a databank or a
component is to be imported.
2. From the Tools 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 databank, TDM displays the message shown in
Figure 46.

Figure 46 Saving an
Imported Databank

User Guide 54
 Advanced Topics

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

databank.

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 Green The color green indicates that the value is system-supplied; TDM
Validating Input Data 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
data. 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 user tries to save
the databank 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.

User Guide 55
 Advanced Topics

Figure 48 Error Window

Customize the Property Table

The user can customize the property data of pure components in a spreadsheet
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), each with
submenus of properties, as shown in Figure 50.

Figure 50 Assign One

Custom Property

User Guide 56
 Advanced Topics

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

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

User Guide 57
 Advanced Topics

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

TDMs App Log utility offers the user 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 across an error, TDM displays the dialog shown in Figure
53 before the actual error pops up.

Figure 53 TDM
Diagnostics Error

The following steps are optional. Instead, the user 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

User Guide 58
 Regress

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.
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_D
D_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 path 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.

Regress
Overview
The ability to predict physical properties and phase behavior accurately is vital for
process simulation. From chemical 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 mixture 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 Data Regression utility so that the user can generate thermodynamic
model parameters through the regression of phase equilibria data, then save these
parameters along with correlation coefficients, alpha formulations, binary
interaction parameters and other regression results into TDM databanks.

User Guide 59
 Regress

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 other
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.
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 (NIST)
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 parameters, it is always better if the user
supplies values appropriate to the specific simulation.

Open the Regress Utility

To change from the Component Data mode to Regress mode:
1. 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 representation 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.

User Guide 60
 Regress

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.
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 second new case
pr element, and so on up to 10.
Every 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 AMFDataSet1, and case
LCHCase2 also has a data set called AMFDataSet1.
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.

User Guide 61
 Regress

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.
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

User Guide 62
 Regress

To continue adding cases, the user must change the prototype 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 another node of the same type.

Figure 58 Edit Regress

Elements

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 user clicks on the Regress Case node. The Regress utility opens
the dialog shown in Figure 60.

User Guide 63
 Regress

Figure 60 Regress
Case Information

2. The user can enter 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.
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.

User Guide 64
 Regress

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.
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. After 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
enters 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.

User Guide 65
 Regress

Figure 63 Copy UOM

Slate

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.

User Guide 66
 Regress

Figure 65 Convert Units

of Measure

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 returns to
the UOM Slate Form dialog, shown in Figure 61. From there, the
user 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 experimental, 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.

User Guide 67
 Regress

Figure 66 Data Setup

The Data Type can be:

Temperature-Dependent Property Correlations
Phase equilibrium data
Heat-of-mixing data or Volume-of-mixing data
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 Iso-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.

User Guide 68
 Regress

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 (%).
The user can enter composition as a Mole Fraction or a Mass 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 incomplete data or a Data Set with missing
values. The Regress utility tries to use experimental data to do parameter fitting.

User Guide 69
 Regress

TDM may still use incomplete 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 checkbox to display the concentrations (X, Y) data of multi
components.
Table Generator
The Table Generator pane, shown in Figure 69, can generate data in cases where
experimental data is not available, but sufficient data pertaining to a set of model
parameters 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 method slates or modify the thermodynamic methods of the existing slate.

User Guide 70
 Regress

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 USAGE 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:
Unary system if data-type is Temp Dependent
Binary system if data-type is other than Temp Dependent
Table 3 Table Output
Input
Generation (Generated data variables)
Functionality for (Applicable
different Data Sets Data Type data variable
group used Required Optional
for data-
(if the user has the variables in the
generation)
selected variable list)
Temp (T) Temperature
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)

User Guide 71
 Regress

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 calculate 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.

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 output variables.

No. of data points = No. of vapor composition values

For data sets where both 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 data for calculation is available from any of the data sets defined in
the Data Set dialog.

User Guide 72
 Regress

Figure 70 Calculation
Option Setup

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 PROPERTY.
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 based on the users
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 to the right of the Method Slate combo-box,
the user can create one or more new method slates, or can modify the
thermodynamic methods of the existing slate.
If the Regression Class is either PROPERTY or ALPHA, TDM disables both the
Method Slate field and the browse control buttons. Method slate information in
these cases is redundant.

User Guide 73
 Regress

The objective function is the equation used to sum the difference between the
calculated values and the supplied data. Every combination of Regression 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 Objective 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
time; so Regress uses the uncertainty values instead.
The Maximum Iterations is the number of iterations allowed before the regression is
terminated. The default is fifty iterations. The Accuracy setting determines the
number of decimals specified.

Table 4 Models Model Type Description

Available for
Regression 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-Parameter form
NRTL (14) 14-Parameter form
VANLAAR Van Laar
MARGULES Margules
UNIQUAC UNIQUAC, 2 parameter form
EOS SRK Soave-Redlich-Kwong
PR Peng-Robinson
PRP Peng-Robinson with the Panagiotopoulos and
Reid mixing rule
PRM Peng-Robinson with the SIMSCI mixing rule
SRKP Soave-Redlich-Kwong with the Panagiotopoulos
and Reid mixing rule
SRKKD Soave-Redlich-Kwong-Kabadi-Danner
SRKP Modified Soave-Redlich-Kwong with the SIMSCI mixing rule
SRKS Soave-Redlich-Kwong-SimSci
HMIX RK1 Redlich-Kister, first form
RK2 Redlich-Kister, second form
Property Temperature
Correlations Dependent

Where phase equilibria are a factor, the user generally can calculate equilibrium
regression using the Fugacity Approach and the K-Value Approach formulation.

User Guide 74
 Regress

Fugacity Approach
The user sets up a flash for each observation and solves the phase equilibrium
problem by putting a flash specification into the Scenario. The user must keep in
mind the phase 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 Available Choices for VLE Calculations in the Scenario, and the
implications of each choice.

Table 5 Available Available Flash Implication: Fixed Implication: Calculated Variables

Choices for VLE Spec Variables (used in sum-of-squares)
Calculations
T-Bubble (VLE) T, X P, Y
P-Bubble (VLE) P, X T, Y
T-Dew (VLE) T, Y P, X
P-Dew (VLE) P, Y T, X
TP (VLE) 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
LACT 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-phase VLLE calculation,
there is only one degree of freedom. Although TDM offers several choices for the
flash specification, the K-Value Approach is best for this situation.
In the case of strictly LLE data, in which Y is missing, the user cannot employ the
fugacity approach. Instead, the user must select the K-Value Approach. The error
message for strictly LLE data is similar to the following:

User Guide 75
 Regress

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].

K-Value Approach
This approach 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 generate 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 user
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 user must simply provide enough experimental data
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 corresponding phase equilibrium
calculations. NONLN is still available for equilibrium regression. The ODR solver
handles nonlinear regression problems in two ways:
Ordinary Least Squares mode (OLS): This is similar to the
conventional regression algorithm of the NONLN solver.
Orthogonal Distance Regression mode (ODR mode): The solver
manipulates 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 Regression Type Solver Objective Function

Type, Solver, and
Objective Function PROPERTY NONLN ABSERR
PROPERTY NONLN RELERR
ALPHA NONLN RELERR
LACT, EOS, HMIX NONLN ABSERR

User Guide 76
 Regress

LACT, EOS, HMIX NONLN AVGERR

LACT, EOS, HMIX NONLN MAXLIK
LACT, EOS, HMIX NONLN RELERR
ODR_OrdinaryLS ABSERR
ODR_OrdinaryLS AVGERR
ODR_OrdinaryLS MAXLIK
ODR_OrdinaryLS RELERR
ODR_ImplicitModel ABSERR
ODR_ImplicitModel MAXLIK
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

User Guide 77
 Regress

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 Data Set, the Regress utility activates the Flash Spec to
Use option that shows the various tags.

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.

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-based (with flash options)
regression values for the VLE Case.

User Guide 78
 Regress

Table 8 VLE Case Tag T-Bubble P-Bubble T-Dew P-Dew TP (VLE)

Flash-Based (VLE) (VLE) (VLE) (VLE)
Regression
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 - Calc Variable(s) PHIIV, PHIIL, KVALVL

K-Values-Based
Regression 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 Tag T-Bubble P-Bubble T-Dew P-Dew TP (VLLE)

Flash Based (VLLE) (VLLE) (VLLE) (VLLE)
Regression
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
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 - Calc Variable(s) PHIIV, PHIIL, PHIIL2, KVALVL, KVALVL2, KVALLL2
K-Values-Based
Regression SSQ Variable(s) KVALVL, KVALVL2, KVALLL2

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

User Guide 79
 Regress

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 experimental data. This weighting
factor then participates in the objectives function. A weighting factor of zero
ensures 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 experimental 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 Scenario node
and not the DataSet node.
The user checks the Show All Components checkbox to display the concentrations
(X, Y) data of multi components.

Regression
Figure 73 shows the Regression 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

User Guide 80
 Regress

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.
In the Regression Pane, the user either checks the Fixed? checkbox in the parameter
data 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.

User Guide 81
 Regress

Figure 75 Run Regress

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

Figure 76 Regression
Tab and Results Grid

The user clicks the Verify button to validate the parameter 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.

User Guide 82
 Regress

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 user to export the data 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.

Send Final value to Databank: Selecting the NRTL8 parameter in the Calc
option will cause display of the NRTL databanks 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 databanks of both 8 and 14 parameter bank
formats in the bank selection list.
Data Precision: The user library supports single precision, whereas Regress
supports 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 from 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.

User Guide 83
 Regress

Figure 77 Open Saved

Regress File

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 Regress 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 Case node in the Regress Server. The Case 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 item. TDM opens the browser
window, as shown in Figure 78.

User Guide 84
 Regress

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

User Guide 85
 Regress

Figure 79 NONLIB Card

Toolbar Button

3. TDM opens the file search dialog shown in Figure 80, in which the
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

User Guide 86
 Regress

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

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.

User Guide 87
 Regress

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

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 proceed, because the keyword file contains
unregistered NONLIB Cards, as shown in Figure 85.

User Guide 88
 Batch Processing for TDM Regress

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.

Batch Processing for TDM Regress

Introduction to Batch File Processing
The Batch Processing facility allows the user to:
1. Process multiple files without user interaction.
2. Process previously configured regress cases in .RGX files.
3. Process regress cases by importing .INP and .PRZ files from other
applications
4. Create an .RGB batch file of instructions for batch processing
5. Build an Alpha regression case through the batch file
6. Save the processed regress case in an .RGX file, whether from .RGX,
from .INP, from .PRZ or from Alpha case.
7. Detect syntax errors and perform runtime error diagnostics
8. 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

1. The minimum required syntax is shown in Block letters
2. Optional elements are enclosed in square brackets: [ ]
3. 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.

User Guide 89
 Batch Processing for TDM Regress

@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]:
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

User Guide 90
 Batch Processing for TDM Regress

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.
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

User Guide 91
 Batch Processing for TDM Regress

SaveAs will save the case created for this Alpha regression
End Alpha

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
inb = TDM_2.0:PROCESS

User Guide 92
 Components and Thermodynamics Window for Regress

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

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.
Library Tab
The Components and Thermodynamics window opens to the Library Tab, in which
the user can select the components for the regress case.

User Guide 93
 Components and Thermodynamics Window for Regress

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 to 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.
The user can click on one of the column headings to sort the list by that column. To
narrow the 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 standard 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

User Guide 94
 Components and Thermodynamics Window for Regress

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.
Every 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 Cascaded
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.
The detail screen in Figure 89 shows that the user selected the 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

User Guide 95
 Components and Thermodynamics Window for Regress

in the second databank, found further information in the third 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 the 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 the user had selected a single databank from the Component Family list, the
component detail screen would show only that databank, no matter the setting of the
Cascaded Search, and no matter how many other databanks might have information
about the component.

User Guide 96
 Components and Thermodynamics Window for Regress

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 data 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

User Guide 97
 Components and Thermodynamics Window for Regress

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
Cascaded 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 search order and value of
the Cascaded Search flag with those currently set on the Library Tab.
This also replaces the components 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 Cascaded Search flag that the component already has. If those
criteria are no longer valid, usually because the databanks have
changed, TDM replaces the components stored bank search order
and value of the Cascaded Search flag with those currently set on the
Library Tab. This also replaces the components bank search order
and Cascaded Search setting.
Databanks
The Available Banks list shows all the 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.
To change the 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 databanks
for information.
If the Cascaded 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 further 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.

User Guide 98
 Components and Thermodynamics Window for Regress

If the Cascaded 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 Figure 87.
Method Tab
The user can create one or more Method Slates for the regress case, by selecting the
Method tab, as shown in Figure 92.
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.

User Guide 99
 Components and Thermodynamics Window for Regress

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
Figure 95 Method Slate
Controls 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.

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 method 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.
Figure 96 shows that the user selected the Chao-Seader method, which TDM
assigned to the liquid phases of the Equilibrium property. The CS method is not
appropriate for any other properties or phases, so TDM assigned the CP, SRK, RK
and API methods to those other properties and phases as shown.

User Guide 100

 Components and Thermodynamics Window for Regress

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 those 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

The user can select individual methods for each phase, 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 methods selected for each
phase of Density. The list of methods available to individual phases is usually longer
than the list available to the property.

User Guide 101

 Components and Thermodynamics Window for Regress

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 phase of the Enthalpy property.
Transport Data
The user can select calculation methods for Dynamic Viscosity, Thermal Conductivity
and Surface Tension, merely by right-clicking on the name of the property and
selecting a method 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 phases of the Dynamic Viscosity property.
Figure 99 Select
Transport Methods for
All Phases

The user can select individual methods for each phase, 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 Viscosity, and individual methods
selected for each phases of Thermal Conductivity.

User Guide 102

 Components and Thermodynamics Window for Regress

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 phases.
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

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.

User Guide 103

 Property Synthesis

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.
Property Synthesis
The Property Synthesis utility predicts a components functional properties, such as
vapor pressure, density, viscosity and others, based on the molecular structure for a
wide range of temperatures.

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 Synthesis window.
The user can right-click on the component in the Component Data
window and select Property Synthesis from the pop-up menu.

User Guide 104

 Property Synthesis

The user can select the component, and then select the Tools menu
and then Property Synthesis from the menu bar.
The user can click the Property Synthesis button on the Toolbar.
Either method opens the Property Synthesis window shown in Figure 104. If the
component is a known component, its structure appears in the Drawing Area on the
right hand side of the Property Synthesis 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).
Figure 105 shows the page of the Marrero and Gani method.

User Guide 105

 Property Synthesis

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 calculates this error as Rel. Error = Abs Error/Exp.
Value*100
Absolute error - If the experimental 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.

User Guide 106

 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

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 the 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

User Guide 107

 Property Synthesis

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.
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 displays the error message shown in Figure 109.

Figure 109 Unable to

Estimate

The complete references to the four property estimation methods are:

User Guide 108

 Property Synthesis

1. Marrero, J. and Gani R. (2001). Group-contribution 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 Contributions. 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.

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 printer.

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.

User Guide 109

 Property Synthesis

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

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 molecules SMILES description to draw the
molecular structure. The user right-clicks in the drawing area, selects Import, and
then selects SMILES.

Figure 112 Importing a

SMILES Description

User Guide 110

 Property Synthesis

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 molecule and shows the calculated properties.

Figure 113 Enter a

SMILES Description

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
displays the information about the given property.

Figure 115 Property

Information

User Guide 111

 Property Synthesis

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.

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.
Experimental Data and Calculation Options
In the Experimental Data and Calculation Options window, shown in Figure 117, the
user 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.

User Guide 112

 Property Synthesis

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
method 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 each 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
which the functional properties are calculated. The Reset 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 user returns to the
Property Synthesis window.

User Guide 113

 Fill from Structure

Component Property Mapping

The following lists the component properties available in the Property Synthesis
utility. These 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)
Gibbs free energy formation
Heat of Formation
Heat of Fusion
Molecular Weight (MW)
Normal Melting Point (NMP)
Normal Boiling Point (NBP)
Acentric Factor ( )
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- Temperature-Dependent Property Mapped TDM Correlation Number

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

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.

User Guide 114

 Fill from Structure

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
allow 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 Basic tab on the right side of the window.

User Guide 115

 Fill from Structure

Figure 121 Basic

Properties of the New
Components

In Figure 121, the grid in the Basic 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

User Guide 116

 Fill from Structure

Figure 123 shows the Basic Properties 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

Figure 125 shows the Molecular Constants on the Fixed tab.

User Guide 117

 Fill from Structure

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 Miscellaneous Properties on the Fixed tab.

Figure 127 Fixed

Miscellaneous
Properties of New
Components

Figure 128 shows more of the Miscellaneous Properties on the Fixed tab.

User Guide 118

 Fill from Structure

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 UNIFAC 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

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, the user clicks the Insert Group button once, then clicks the
up and down arrows in the Group Count column of the grid.

User Guide 119

 Fill from Structure

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.
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.

User Guide 120

 Fill from Structure

Figure 131 TempDep

Properties After Filling
from Structure

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

User Guide 121

 Fill from Structure

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 without values.

Figure 133 Critical

Properties After Filling
from Structure

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.

User Guide 122

 Fill from Structure

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 insert 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.

Figure 135 Add

Molecular Structures to
a New Component

User Guide 123

 Glossary

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.

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 data 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 data 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 temperature dependent properties of the
component.
The other data types are useful 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 (SIMSCI), the Process
databank (PROCESS), and the Electrolyte databank (OLILIB).

User Guide 124

 Glossary

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 component appears in
the Property form. The user can select only one component at a time, and can view
the data only for a selected component.

User Guide 125

Invensys Systems, Inc.
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