TDM User Guide

Thermo Data Manager 3.
3
User Guide
Version Number: 3.3

October 2008
Copyright Notice
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form or by any means, electronic or mechanical, including photocopying,
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without permission in writing from Invensys Systems, Inc.
NO WARRANTY
The software described in this guide is furnished under a written agreement and
may be used only in accordance with the terms and conditions of the license
agreement under which you obtained it. The technical documentation is being
delivered to you AS IS and Invensys Systems, Inc. makes no warranty as to its
accuracy or use. Any use of the technical documentation or the information
contained therein is at the risk of the user. Documentation may include technical
or other inaccuracies or typographical errors. Invensys Systems, Inc. reserves the
right to make changes without prior notice.
No part of this document may be copied without the express written permission of
Invensys Systems, Inc., SimSci-Esscor, 5760 Fleet Street, Ste. 100, Carlsbad, CA
92008.
Introduction
Table of Contents
INTRODUCTION
Overview
About This Manual
Who Should Use TDM?
USER INTERFACE
Overview
Interface
Databank Browser
Library Browser
Component Viewer
Component Filter
Status Bar
View Option
Tool Tip
Property Form
Pure Component Databanks
Basic Tab
TempDep Tab
Fixed Tab
UNIFAC Tab
Custom Tab
Binary Databanks
Data Tab
Summary Tab
QuickEntry Tab
TDM BASICS
9
9
9
10
10
10
10
10
11
11
11
11
11
11
12
12
12
12
12
12
12
12
Starting TDM
13
Opening a Saved User Library
13
Exploring a Library
14
Closing a Library
15
Selecting Databanks
16
Selecting Components
16
DATA ORGANIZATION
17
Overview
17
Unary Databank Type

Pure Components Databank Type
17
17
User Guide
Introduction
Alpha Databank Type

COSTALD Databank Type
Rackett Databank Type
BWRS Pure Databank Type
Virial Databank Type
17
17
18
18
18
Binary Databank Type
18
Interaction Parameters for Equations of State
19
Interaction Parameters for Liquid Activity Coefficient Models
19
Interaction Parameters for Azeotropes
20
USER LIBRARIES
20
Creating a User Library
21
Adding a New Databank to a User Library
21
Adding a Known Component to a Unary Databank
22
Adding a New Component to a Unary Databank
24
Adding a New Component Based On an Existing Component

Add More Components
Update Component Details
26
27
29
Adding a Component Pair to a Binary Databank

Add More Pairs
31
32
Component Names and Color Codes
33
Modifying Component Data in the User Library
33
Deleting a User Databank
33
Deleting a Component
34
PLOTS
34
Overview
34
Plotting a Single Component Property
35
Changing the Temperature Range
36
Adding a Component to a Plot
36
Viewing Plots for Two or More Properties
37
Estimating Property Values
37
Exporting the Plot Values to Excel
38
ADVANCED TOPICS
38
Global Settings
38
Component Filter
39
User Guide
ii
Introduction
Search on Component Name

Search on Component Formula
Search on Alias
Search on Family Group
Sorting
39
39
39
40
40
Exporting Libraries, Databanks and Components
40
Importing Libraries
Import DECHEMA files
Import ThermoML Files
Import DIPPR Files
40
41
42
45
Importing Databanks and Components
46
Setting a Password
47
Unlocking a Library
47
Validating Input Specifications
48
Customizing the Property Table
49
TDM App Log
52
REGRESS
53
Overview
53
Color Status Indication
54
Accessing Regress
54
Create and Describe a Regress Case
55
Data Set Dialog
56
Data Setup
56
Data Table
57
Table Generator
58
Calculation Option Dialog
59
Solver Setup Dialog
61
Scenario Dialog
63
Scenario Setup
63
VLE Case
64
VLLE Case
65
LLE Case
65
Regression
Open Regression File
Import Data in Regression
66
68
69
User Guide
iii
Introduction
NONLIB Card Utility
70
Importing a Keyword File Containing NONLIB Cards
73
Other Features of the NONLIB Card Utility
73
BATCH PROCESSING FOR TDM REGRESS
74
Introduction to Batch File Processing
74
Using the Batch File Processor
74
Batch File Syntax Specification
74
Examples of Diagnostics Messages
77
Examples of Batch Files
78
PROPERTY SYNTHESIS
79
Opening the Property Synthesis Utility
79
Drawing a Molecular Structure
84
Experimental Data and Calculation Options Window
86
Component Property Mapping

Fixed and Point Properties
Temperature-Dependent Properties
87
88
88
FILL FROM STRUCTURE

GLOSSARY
88
100
Table of Figures
Figure 1 TDM Graphical User Interface
10
Figure 2 Opening an Existing Library
14
Figure 3 Right-Click Menu
16
Figure 4 User Library Right-Click Menu
21
Figure 5 Databank Window
21
Figure 6 Work with Databanks
22
Figure 7 Add Component
22
Figure 8 Selecting a Component
23
Figure 9 Filter Component Names, Formulas or Aliases
24
Figure 10 Add User Component Window
25
Figure 11 Automatically Generated SIMSCI ID
25
Figure 12 Invalid CAS Number
26
User Guide
iv
Introduction
Figure 13 Add Component by Copy
26
Figure 14 Copied User Component
27
Figure 15 User Databank Before Dragging and Dropping Components 28

Figure 16 User Databank While Dragging and Dropping Components
28
Figure 17 User Databank After Dragging and Dropping Components
29
Figure 18 Component Override Window
29
Figure 19 Select Component and Update Details
30
Figure 20 Update Component Details Window
30
Figure 21 Selecting Components
31
Figure 22 Displaying Components
32
Figure 23 Saving a Databank
33
Figure 24 Deleting a Databank
34
Figure 25 Plotting a Component Property
35
Figure 26 Add to Plot
37
Figure 27 Estimating Property Values
38
Figure 28 Converting Units of Measure
39
Figure 29 Exporting Components
40
Figure 30 Import Menu
41
Figure 31 Select a DECHEMA File
42
Figure 32 DECHEMA Files in the User Library
42
Figure 33 Select a ThermoML File
43
Figure 34 ThermoML File in the User Library
43
Figure 35 ThermoML Data Import Window
44
Figure 36 Add User Component
45
Figure 37 Select a DIPPR File
45
Figure 38 DIPPR Files in the Reference Library
46
Figure 39 Saving an Imported Databank
47
Figure 40 Setting a Password
47
Figure 41 Request to Unlock Library
48
Figure 42 Unlocking a Library
48
Figure 43 Validate Input Specifications
49
Figure 44 Error Window
49
Figure 45 Customizing the Property Table
50
User Guide
Introduction
Figure 46 Assign One Custom Property
50
Figure 47 Custom Property Definition
51
Figure 48 Reordering the Component Property Data
52
Figure 49 TDM Diagnostics Error
52
Figure 50 TDM Screen
55
Figure 51 Data Setup
56
Figure 52 Diagnostic
57
Figure 53 Select Mole or Mass
58
Figure 54 Table Generator
59
Figure 55 Calculation Option Setup
60
Figure 56 Solver Setup
63
Figure 57 Scenario Setup
64
Figure 58 Regression Pane
66
Figure 59 Select Source Databank
67
Figure 60 RunRegress
67
Figure 61 Regression Tab and Results Grid
68
Figure 62 Open Saved Regress File
69
70
Figure 63 NONLIB Card Toolbar Button
71
Figure 64 Select Keyword File
71
Figure 65 NONLIB Cards Not-Registered Message
72
Figure 66 Component Mode
72
Figure 67 NONLIB Cards in Library
73
Figure 68 NONLIB Cards Registered Message
73
Figure 69 NONLIB Cards Not-Registered Message
74
Figure 70 Property Synthesis Window, Summary Tab
80
Figure 71 MG Tab, Primary and Secondary Properties
80
Figure 72 MG Tab, Functional Properties
82
Figure 73 MG Tab Group Properties
82
Figure 74 Property Synthesis Window, Summary Tab Scrolled
83
Figure 75 Print/Export Screen
84
Figure 76 Tools for Drawing Molecular Structures
84
Figure 77 Importing a SMILES Description
85
User Guide
vi
Introduction
Figure 78 Enter a SMILES Description
86
Figure 79 Property Information
86
Figure 80 Property Synthesis Input Data Window
87
Figure 81 Create New Component
89
Figure 82 New Component with No Formula or CAS Number
89
Figure 83 Two New Components
89
Figure 84 Basic Properties of the New Components
90
Figure 85 Temperature-Dependent Properties of a New Component
91
Figure 86 Fixed Basic Properties of New Components
92
Figure 87 Fixed Critical Properties of New Components
92
Figure 88 Fixed Molecular Constants of New Components
93
Figure 89 Fixed Heat and Enery Data of New Components
93
Figure 90 Fixed Miscellaneous Properties of New Components
94
Figure 91 More Fixed Miscellaneous Properties of New Components
94
Figure 92 UNIFAC Tab Selecting an Amide Group
95
Figure 93 UNIFAC Tab Selecting Several Groups
95
Figure 94 TempDep Properties After Filling from Structure
96
Figure 95 Miscellaneous Properties After Filling from Structure
97
Figure 96 Critical Properties After Filling from Structure
97
Figure 97 Structure of Component Created from Existing Component
98
Figure 98 Adding Molecular Strucures to a New Component
99
Figure 99 Fixed Properties Calculated from Structure
99
User Guide
vii
Introduction
Introduction
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-Esscor, namely:
The SIMSCI Pure Component Database
The PROCESS Database
The OLILIB Electrolyte 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
How 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 a *.txt or *.xml file
Importing a component or databank (*.xml) file
Plotting single and multi component data
Password security to restrict access to user libraries
Who Should Use TDM?
User Guide
User Interface
Most physical property and thermodynamic data requirements are met using the
system libraries. 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
house keeping of the file level operations as well as logical section level
operations within the files. A few scenarios are listed below:
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.
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
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
User Guide
10
User Interface
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.
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 is placed 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 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. These tabs 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 temperaturedependent 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
11
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 Plots section for details on customizing a property table.
Binary Databanks
The Binary Component Databanks have several tabs of controls. These tabs
appear on the right-hand side of the window whenever the user has selected
Binary Databanks.
Data Tab
The Data Tab shows the data for component j with respect to the reference
component i.
Summary Tab
The Summary Tab displays the summary of interaction 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. The 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
12
TDM Basics
Starting TDM
There are several ways to start TDM from within a SIMSCI application:
button on the application toolbar to open
1. The user clicks the
the Components and Thermodynamics GUI window.
2. On the Library tab, clicking the Manage Component Data button
opens the TDM GUI window.
3. On the Methods tab, clicking the Manage Binary Data button
opens the TDM GUI window, set to view, create, or edit the binary
interaction parameters.
button on the toolbar of the application
4. The user can click the
to open the default TDM GUI without having to go through the
Components and Thermodynamics GUI window,
The default databank type is Unary. The default databank is Pure
Components. The default system library and its databanks appear
highlighted in green.
Opening a Saved User Library

1. In the TDM GUI window, the user selects the File menu and then
Open.
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
13
TDM Basics
Figure 2 Opening an
Existing Library
3. The user selects the desired library, and clicks the Open button.
The user can view, import, and modify the library, depending upon the file
system security and the given librarys password protected access level.
Exploring 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 Error!
Reference source not found..
User Guide
14
TDM Basics
3. The pop up window closes when the mouse cursor moves away.
Closing a Library
The user can close an opened user library or reference library from the Library
Browser.
1. The user selects the Library from the Library Tree displayed in the
Library Browser.
2. The user right-clicks and selects the Close Library menu item, as
shown in Figure 3; or from the File menu, the user selects the Close
menu item.
User Guide
15
TDM Basics
Figure 3 Right-Click
Menu
3. The Library closes.

4. The user cannot close a system library.
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.
Selecting 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.
Selecting 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.
User Guide
16
Data Organization
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.
Data Organization
Overview
The components and their data are organized in system libraries and user libraries.
The commercial version of TDM supplies system libraries that include the data
compiled by SimSci-Esscor. 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. The
Unary and Binary databank types are further classified 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 on the cubic
equation of state. The Alpha function controls 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

User Guide
17
Data Organization
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.
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. The equations use pure component critical volumes,
however, 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, critical pressure Pc, and 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

The Benedict-Webb-Rubin equation of state was first proposed in 1940 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.
Virial Databank Type

The Truncated Virial equation of state calculates vapor fugacity coefficients for
vapor equilibrium calculations. The original Virial method has a sound theoretical
background and is free of simplifying assumptions.
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 cubic equation of state. The binary interaction
User Guide
18
Data Organization
parameter, Kij, is introduced to correct 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 multicomponent systems, 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
BWRS - Benedict-Webb-Ruben-Starling
TDM treats each model as a distinct Databank type.

The user can enter the parameter. TDM retrieves the parameter values from the
Databank and displays them in the appropriate property grid of the Binary tab.
Interaction Parameters for Liquid Activity Coefficient Models

Liquid activity coefficient methods for phase equilibrium calculations differ at a
fundamental level from Equation of State (EOS) methods. EOS methods compute
fugacity coefficients (referring to an ideal-gas state) for both vapor and liquid
phases. In activity coefficient methods, the 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
User Guide
19
User Libraries
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 multicomponent systems, 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 multicomponent system, the Binary Azeotropic data is available in the system
library. User can view the Azeotrope data in the system library as in any other
library.
User Libraries
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/write permissions. The names of user libraries appear
in blue.
User Guide
20
User Libraries
Creating a User Library

1. In the TDM GUI window, 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 stores the new library in the default folder
C:\DOCUMENTS AND SETTINGS\<USERNAME>\APPLICATION DATA\S
IMSCI\TDM, but the user can store the library in any other
location.
3. The new library appears in the library browser control.
Adding 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 4.
Figure 4 User Library
Right-Click Menu
3. The Databank Name window appears, as shown in Figure 5.

Figure 5 Databank
Window
User Guide
21
User Libraries
4. The user enters a name for the new Databank and clicks the OK
button. The databank name can be up to eight characters long.
5. The new Databank appears in the user library.
Refer to the Plots section for information on importing and exporting a databank
to a user library.
Adding a Known Component to a Unary Databank

Before adding a known component to a databank, the user must select 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 6.
Figure 6 Work with
Databanks
3. The Add Component window appears, as shown in Figure 7.

Figure 7 Add
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 browses, TDM opens the Select Component dialog shown
in Figure 8.
User Guide
22
User Libraries
Figure 8 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 initial letters. Figure 9 shows the Formula Filter
reducing the number of components displayed to only those that
have an alias that contains the letter Q.
User Guide
23
User Libraries
Figure 9 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.
Adding a New Component to a Unary Databank

Before adding a new component to a unary databank, the user must select the
unary databank type.
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 10.
User Guide
24
User Libraries
Figure 10 Add User

Component Window
4. TDM automatically generates the SIMSCI ID for the component.

5. The user enters the new components Alias, its Name, its Formula
and its CAS number. The result should look like Figure 11.
Figure 11 Automatically
Generated SIMSCI ID
The user can enter a maximum of twelve aliases, separated by commas.

An alias name cannot be longer than eight characters.
6. The user clicks the OK button to save the new component in the
unary 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 12.
User Guide
25
User Libraries
Figure 12 Invalid CAS Number
The user need only 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.
Adding a New Component Based On an Existing Component

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.
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 Add Component dialog, as shown in Figure 13.
Figure 13 Add
Component by Copy
User Guide
26
User Libraries
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 CAS number of the
selected component, and generates a new SIMSCI ID, as shown in
Figure 14. TDM prefixes COPY_OF_ to the component name.
Figure 14 Copied User
Component
6. The user must specify a distinct alias name for this copied
component, to differentiate it from the parent components in the
data bank.
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 15 shows a user library that has one databank with three compnents.
User Guide
27
User Libraries
Figure 15 User Databank Before Dragging and Dropping Components
Figure 16 shows the user having opened a system databank and selected several
comnponents, then dragging them to the user databank.
Figure 16 User Databank While Dragging and Dropping Components
User Guide
28
User Libraries
Figure 17 shows the user databank after the user dragged and dropped five
components in it.
Figure 17 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, 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 18.
Figure 18 Component Override Window
The user clicks the OK button or the Cancel button as needed.
Update Component Details
User Guide
29
User Libraries
The user can update some of the details of a component in a user databank.
Figure 19 shows the user opening a user databank, selecting a component, and
right-clicking on it. Then the user selects the Update Component Details item from
the right-click menu.
Figure 19 Select Component and Update Details
TDM opens the Update Component Details window, as shown in Figure 20.
Figure 20 Update Component Details Window
User Guide
30
User Libraries
The user can change the component name, formula and CAS number. When
finished, the user clicks the OK button.
Adding 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 21.
Figure 21 Selecting
Components
4. The user selects either Alias or SimSciID.

5. The user browses for component i and component j in the desired
databank.
User Guide
31
User Libraries
6. The user selects the components and clicks the Get Data button.
TDM fills the Edit Data grid with information about the
component.
Figure 22 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 selects the Save item in the File menu.
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.
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
User Guide
32
User Libraries
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 slects in the source databank is the
reference, or i component, and the second is the j component
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.
Modifying 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 23.
Figure 23 Saving a
Databank
4. The user clicks the Yes button to save the data.
Deleting a User Databank

The user can delete both Unary and Binary Databanks from a user library.
User Guide
33
Plots
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 24.
Figure 24 Deleting a
Databank
3. The user clicks the Yes button to delete the Databank from the
library.
Deleting 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.
button.
The component is deleted from the Databank of the user library.

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.
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
User Guide
34
Plots
property. TDM generates only one plot per property, but the user can add other
component information to the same plot.
TDMs plotting feature lets the user estimate the value of a specific property
between the minimum and maximum temperature ranges.
Plotting 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 25
shows how the vapor pressure of the component Methane rises as
the temperature rises.
Figure 25 Plotting a
Component Property
User Guide
35
Plots
Changing 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.
1. The user enters the maximum and minimum values for
temperature. The User can also change interval value. When the
user clicks the Update button, the new, modified and customized
plot appears.
Adding 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 Plotting 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 26 shows the
components Ethane and Toluene added to the plot of Figure 25.
User Guide
36
Plots
Figure 26 Add to Plot
Viewing 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.
Estimating 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 27.
User Guide
37
Advanced Topics
Figure 27 Estimating
Property Values
The user can estimate property values only for a valid temperature range.
Exporting 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
located in the upper corner of the Plot Viewer window.
button,
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 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 28.
User Guide
38
Advanced Topics
Figure 28 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 doubleclick on the column header in the component list viewer, shown in Figure 8, 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.
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 four aliases.
For example, water has an ID name H2O and the four aliases WATER, H20,
Hydroxic Acid and Hydrogen Hydroxide.
User Guide
39
Advanced Topics
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 above three options.
Sorting
The user can sort the components based on their full name, alias, and formula by
clicking on the header of the respective options.
Exporting 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 29.
Figure 29 Exporting
Components
4. The user saves the data as a *.txt or *.xml file.

5. By default, TDM saves the file onto disk in the location
C:\DOCUMENTS AND SETTINGS\<USERNAME>\. The user can select
any other location.
Importing Libraries
User Guide
40
Advanced Topics
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 published by DIPPR, the Design Institute for

Physical Properties. These files can contain one or more
components. These files have the extendion .MDB.
Thermodynamic data files published by DECHEMA, the

Gesellschaft fr Chemische Technik und Biotechnologie. These files
usually contain one component. These files have the extendion
.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 extendion .XML.
To import any thiord-party file, the user opens the file menu and selects the Import
menu item, as shown in Figure 30.
Figure 30 Import Menu
Import DECHEMA files

To import a DECHEMA file, the user selects the Import DECHEMA item from the
Import menu item. TDM opens the window titles Select the DECHEMA (.ikc) File,
as shown in Figure 31.
User Guide
41
Advanced Topics
Figure 31 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 32.
Figure 32 DECHEMA Files in the User Library
Import ThermoML Files
User Guide
42
Advanced Topics
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 33.
Figure 33 Select a ThermoML File
appear in the ThermoML user library. Each ThermoML file imported creates one
Figure 34 ThermoML File in the User Library
User Guide
43
Advanced Topics
If the newly-imported component is not complete, TDM opens the ThermoML

Data Import window, shown in Figure 35. The lower part of this window displays
all the known properties of the component. The upper part displays a grid that
displays the identifying properties of the component.
Figure 35 ThermoML Data Import Window
If any of the identifying properties is missing, TDM displays that property's grid
bix 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 35.
User Guide
44
Advanced Topics
Figure 36 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.
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 37.
Figure 37 Select a DIPPR File
User Guide
45
Advanced Topics
appear in the DIPPR.lib reference library. Each DIPPR file imported creates one
Figure 38 DIPPR Files in the Reference Library
Importing 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 39.
User Guide
46
Advanced Topics
Figure 39 Saving an
Imported Databank
5. The user clicks the OK button after successfully importing the

databank.
Setting a Password
The user can secure a library in order to restrict access to component information
by providing passwords for the user library.
1. The user selects the library to secure.
2. From the Options menu, the user selects the Set Password menu
item, or
The user right-clicks on the user library and selects the Set
Password user item.
3. TDM opens the Change Password window shown in Figure 40.
Figure 40 Setting a
Password
4. The user chooses the appropriate option, then enters the password
and clicks the OK button.
5. The library is secure, and it appears in the table with a lock symbol
next to it.
Unlocking a Library
The user can unlock a locked library.
User Guide
47
Advanced Topics
1. The user selects the library to unlock.

2. From the Options menu, the user selects the Unlock menu item, or
The user right-clicks on the user library and selects Unlock, as
shown in Figure 41.
Figure 41 Request to
Unlock Library
3. TDM opens the Enter Password window shown in Figure 42.

Figure 42 Unlocking a
Library
4. The user enters the password. To open the library as a read only
file, the user checks the Open as Read Only checkbox. Finally, the
user clicks the OK button.
5. This enables read and possibly write permission for the library.
Validating 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 43, where the user tried to modify the
component data of a user library.
User Guide
48
Advanced Topics
Figure 43 Validate Input

Specifications
Table 1 shows the color codes that TDM uses to validate the input data.
Table 1 Color Codes for
Validating Input Data
Green
Indicates that the value is system-supplied; TDM displays it by

default.
Blue
Indicates that the user-modified data is valid and saved.
Yellow
Indicates that the user-modified data is still valid and saved, but
that the user should change the input value.
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 44. The user can save a databank or library only if no data field is colored
red. The example in Figure 43 shows a blue item in the second column and a red
item in the fourth column.
Figure 44 Error Window
Customizing the Property Table

The user can customize the property data of pure components in a spreadsheet
format, using the controls on the Custom tab.
User Guide
49
Advanced Topics
To customize property data:

1. The user clicks the Custom tab. TDM displays the Custom
Property Table, as shown in Figure 45.
Figure 45 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 46.
Figure 46 Assign One
Custom Property
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 47.
User Guide
50
Advanced Topics
Figure 47 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 48.
User Guide
51
Advanced Topics
Figure 48 Reordering
the Component
Property Data

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 49 box before the actual error pops up.
Figure 49 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 of the form TDM_MM_DD_YYYY. For example, a TDM
User Guide
52
Regress
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
_DD_YYYY
The folder \SIMSCI\TDM\TDM32\BIN\SQLITE3.EXE is the default

location where TDM is installed. If the user has installed TDM
somewhere else, the user must type that navigation 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

mode, after which the user must execute the following
command:
SQLITE
SQLITE
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,
Thermo Data Manager provides Data Regression for generating thermodynamic
model parameters through the regression of phase equilibria data.
User Guide
53
Regress
The Data Regression feature lets the user compile measured component or
mixture data into a form that other applications can use.
The regression options are as follows:
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 Multi-component thermodynamic equilibrium

data may be regressed to create binary interaction parameters for
Liquid Activity Methods or Equations of State. Using these
parameters ensures that the selected thermodynamic method will
reproduce the measured data.
Mixing Properties The user may regress multicomponent heat-ofmixing data to generate Redlich-Kwong binary interaction
coefficients. The user can regress volume-of-mixing to create
binary interaction parameters for Liquid Activity Methods or
Equations of State.
The regression of these data requires sophisticated non-linear mathematical

algorithms. The algorithms used include the weighted Orthogonal Distance
Regression 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 these, it is always better if the user
supplies values appropriate to the specific simulation.
Color Status Indication

TDM uses color codes to convey the status of input data. Table 2 shows the colors
and their meanings.
Table 2 Data Entry
Status Colors
Red
Data or action is required
Green
Default data or action, user may override
Blue
User-supplied data, entry satisfied
Accessing Regress
Thermo Data Manager offers the Regress utility so that the user can save
regression results; that is, correlation coefficients, alpha formulations, and binary
interaction parameters, into TDM databanks.
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
User Guide
54
Regress
The user clicks the
button on the toolbar.
Create and Describe a Regress Case

Figure 50 TDM Screen
A Regress Case is a logical representation of the information persisted in a single

physical file. A Regress file maps to a Regress Case.
1. The user right-clicks on the main Regress node and selects the Add
menu item. TDM adds a Regress case, comprising of predefined
nodes for Data Sets, Calc Options, and Scenarios. These objects are
required for regression.
2. The user clicks on the Regress Case node. The Regress utility
opens a dialog, into which the user enters the problem description,
the selected components, the Databank Search Order, and the units
of measure.
3. To add components, the user selects a Databank from the drop
down list and clicks the Browse button. The user selects all the
components required for regression. The user can also directly
enter the name or formula of the component in the component field
and click the Add button. The added components form the basis of
all the Datasets created in the Regress Case.
User Guide
55
Regress
4. The user drags and drops the Databanks from the Available Data
Banks list to the Bank Search Order grid, then specifies the search
order of the Databanks for components and methods.
The Regress utility uses the UOM Slate selected in the Global Options dialog for
the TDM session as the default for Regression. However, the user can change the
UOM slate by clicking the Change button in the UOM grid.
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 51 shows the Data Setup tab.
Figure 51 Data Setup
The Data Type can be:
Temperature Dependent Property Correlations
User Guide
56
Regress
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 52.
Figure 52 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 (%).
User Guide
57
Regress
Figure 53 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. 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.
The user can enter composition it as a Mole Fraction or a Mass Fraction, as shown
in Figure 53. The default is Mole Fraction.
Table Generator
The Table Generator pane, shown in Figure 54, 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.
User Guide
58
Regress
Figure 54 Table
Generator
The user selects the method slate from the drop down list to generate data. The
user clicks the Manage Method Slates button to add new method slates or modify
the thermodynamic methods of the existing slate.
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. 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 USAGE column has three
options: Output, Vary, and Fix.
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.
Calculation Option Dialog

The Calculation Option pane, shown in Figure 55, defines regression models to use
for regression. The user can also define the objective function to be used in the
User Guide
59
Regress
regression. The data for calculation can be obtained from any of the data sets
defined in the Data Set dialog.
Figure 55 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. The regression classes and their respective model types available for
regression are shown in Table 3.
The objective function is the equation used to sum the difference between the
calculated values and the supplied data. There is a default objective function
equation for each combination of Regression Type and Data Type. The user may
select a different Objective Function Type from the drop-down list and the
corresponding equation is displayed 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 times; so Regress uses the uncertainty
values instead.
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60
Regress
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 3 Models
Available for
Regression
Model
LACT and GAMMA
EOS
HMIX
Property
Correlations
Type
Description
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
VANLAAR
Van Laar
MARGULES
Margules
UNIQUAC
UNIQUAC, 2 parameter form
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
RK1
Redlich-Kister, first form
RK2
Redlich-Kister, second form
Temperature
Dependent
Where phase equilibria are a factor, equilibrium regression can be calculated

using the Fugacity and K-value formulation. However, a more fundamental way to
do this is to enforce phase equilibria through fugacity conditions. By using this
option, the user gets the flash-based regression values for selected Data Sets.
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 has been designed to tackle nonlinear regression problems.
The ODR solver functions in two ways:
User Guide
61
Regress
Ordinary Least Squares mode (OLS). This is similar to

conventional regression algorithm, as done in NONLN solver.
Orthogonal Distance Regression mode (ODR mode). Here 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 4 shows the available combinations of Regression Type, Solver, and

Objective Function. Selecting an invalid combination results in an error during
Run/Verify action.
Table 4 Regression
Type, Solver, and
Objective Function
Regression Type
PROPERTY
Solver
Objective
Function
NONLN
ABSERR
NONLN
RELERR
ALPHA
NONLN
RELERR
LACT, EOS, HMIX
NONLN
ABSERR
NONLN
AVGERR
NONLN
MAXLIK
NONLN
RELERR
ODR_OrdinaryLS
ABSERR
ODR_OrdinaryLS
AVGERR
ODR_OrdinaryLS
MAXLIK
ODR_OrdinaryLS
RELERR
ODR_ImplicitModel
ABSERR
ODR_ImplicitModel
MAXLIK
ODR_ImplicitModel
RELERR
The Solver Setup contains the new solver-specific information, as shown in

Figure 56.
User Guide
62
Regress
Figure 56 Solver Setup
The Solver choice is not tied to the objective function selection in the other type.
Therefore, it 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
Scenario Setup
The Scenario Setup pane, shown in Figure 57, includes the Scenario Description,
the available Data Sets, and the list of Calc Options.
User Guide
63
Regress
Figure 57 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 utlity 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 5 shows the general information for the VLE Case.
Table 5 VLE Case
Tag
Data Type
Reg Type(s)
Exp Data (varReq)
EquilVLE
EQUI
EOS, LACT
P, T, X, Y
Table 6 shows the various cases for the Fugacity-based (with flash options)
regression values for the VLE Case.
Table 6 VLE Case
Flash-Based
Regression
Tag
T-Bubble
(VLE)
P-Bubble
(VLE)
T-Dew
(VLE)
P-Dew
(VLE)
TP (VLE)
Vapor Fraction
0.0
0.0
1.0
1.0
0.0
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Regress
Spec #1
TEMP
PRES
TEMP
PRES
TEMP
Spec #2
VAPFRAC
VAPFRAC
VAPFRAC
VAPFRAC
PRES
Feed Variable(s)
X, Y
Feed Flow(s)
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 7 shows the various cases for the K-values-based regression values for the
VLE Case.
Table 7 VLE Case K-Values-Based
Regression
Calc Variable(s)
PHIIV, PHIIL, KVALVL
SSQ Variable(s)
KVALVL
VLLE Case
Table 8 shows the general information for the VLLE Case.
Table 8 VLLE Case
Tag
Data Type
Reg Type(s)
Exp Data (varReq)
EquilVLLE
EQUI
EOS, LACT
P, T, X, XX, Y
Table 9 shows the various cases for the Fugacity-based (with flash options)
regression values for the VLLE Case.
Table 9 VLLE Case
Flash Based
Regression
Tag
T-Bubble
(VLLE)
P-Bubble
(VLLE)
T-Dew
(VLLE)
P-Dew
(VLLE)
TP (VLLE)
Vapor Fraction
0.0
0.0
1.0
1.0
0.0
Spec #1
TEMP
PRES
TEMP
PRES
TEMP
Spec #2
VAPFRAC
VAPFRAC
VAPFRAC
VAPFRAC
PRES
Feed Variable(s)
X, XX
X, XX
X, XX, Y
Feed Flow(s)
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 10 shows the various cases for the K-values-based regression values for the
VLLE Case.
Table 10 VLLE Case K-Values-Based
Regression
Calc Variable(s)
PHIIV, PHIIL, PHIIL2, KVALVL, KVALVL2, KVALLL2
SSQ Variable(s)
KVALVL, KVALVL2, KVALLL2
LLE Case
Table 11 shows the general information for the LLE Case.
Table 11 LLE Case
Tag
Data Type
Reg Type(s)
Exp Data (varReq)
EquilLLE
EQUI
EOS, LACT
P, T, X, XX
User Guide
65
Regress
The user specifies a weighting factor for the experimental data. This weighting
factor is then used in the objectives function. A weighting factor of zero ensures
that a particular value is not taken into account 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
The Regression pane 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 also
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 58 Regression
Pane
User Guide
66
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 59.
Figure 59 Select
Source Databank
The user chekcs the checkbox of 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 60, that shows information on the number
of variables, equations, iterations and the Initial and Final sum of squares.
Figure 60 RunRegress
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 61.
User Guide
67
Regress
Figure 61 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.
The user clicks the Send Initial Estimate to Databank and Send Final Value to
Databank button to send the initial estimates and the final values of the regression
run, respectively to a databank.
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.
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 broser window, as shown in Figure 62.
User Guide
68
Regress
2. The user browses and selects the desired regress fil 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 broser
window, as shown in Figure 63.
User Guide
69
Regress
The user browses and selects the desired regress fil to open, then clicks the OK
button.
TDM opens the saved regress case and displays it in the Regress window.
NONLIB Card Utility

The NONLIB Card utility in TDM 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, the fixed and temperature dependent pure component data, that
the user specified in the other application is pulled into TDM. 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 64.
User Guide
70
Regress
Figure 64 NONLIB Card

Toolbar Button
3. TDM opens the file searh dialog shown in Figure 65, in which the
user locates one or more keyword files that contain NONLIB
Cards.
Figure 65 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 66.
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71
Regress
Figure 66 NONLIB
Cards Not-Registered
Message
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 67.
Figure 67 Component
Mode
User Guide
72
Regress
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 68. All the NONLIB Cards
are registered under a databank called NONLIB.
Figure 68 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.
Importing 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, the component data is overwritten.
If the user has already registered the NONLIB Card library, TDM shows the
dialog of Figure 69.
Figure 69 NONLIB
Cards Registered
Message
User Guide
73
Batch Processing for TDM Regress
If the user has deleted the NONLIB Cards from the library or has skipped the first
step while importing a keyword file which contains NONLIB Cards, the keyword
import will complain that it cannot proceed, bcause the keyword file contains
unregistered NONLIB Cards, as shown in Figure 70.
Figure 70 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.

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 a batch file (.rgb) 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. Syntax error detection/notification and runtime error diagnostics,
all logged into an optional log file.
Using 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
User Guide
74

@WORKLIB=Registered_Libname
This statement must be present and is used to acquire any
necessary data needed to run regression for the
component(s) in use.
@SYSLOG=logfilepath
@SYSLOG can occur anywhere and from that point on if a parsing
error occurs, it will be 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 ALPHAENDALPHA 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
User Guide
75

option is absent, then all Scenarios are
automatically run. In this case, the execution order
is as stored in the case.
NORUN
When used no scenarios are run and no data is sent to the
databank. Any Save or SaveAs statements are still
processed. NORUN statement anywhere in the batch will
override any RUN statements in the batch
DB = Scenario_name, LibName::DBType::DBName
This can be specified multiple times for the same or different
scenarios. If there is a DB statement for a given
scenario, results will be sent to the specified DB
after a successful run of that scenario. Invalid
LibName::DBType::DBname will result in an error.
INFO = [None, Normal, Full, Debug, Trace]
This is currently not used and the information is provided at
what could be considered Normal. This feature will
be available in future versions. This statement is
currently valid for syntax.
LOG = CPP_LOG_PATH, FOR_LOG_PATH
Currently not used but valid for Syntax. This
in future versions and when used,
server log output will be sent to
files. If used both files must be
will be available
C++ and Fortran
the specified
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
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76

Specification to divide the Temperature range into intervals.
This can be specified as a double interval or the
number of points (integer) within the range.
EOS = SRK/PR, AlphaFormString
Can be specified multiple times. If multiple specifications are
made for the same EOS, the last one will be used
IV = SRK/PR, Value[3]
FX = SRK/PR, Value[3]
Initial and Fixed Values for corresponding EOS. In case of
multiple specifications for the same EOS, the last one is used.
DB = SRK/PR, LibName::DBType::DBName
If there is a DB statement for a given EOS, results will be sent
to the specified DB after Alpha regression for that
EOS. Invalid LibName::DBType::DBname will result in
an error. Note: The DBType for SRK is SRKO .
MAXIter = Value
Maximum iterations, default is 50
ACCu = Value
Accuracy, default is 6 digits
SaveAs =.rgx file Path
SaveAs will save the case created for this Alpha regression
End Alpha
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>>
User Guide
77

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
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)
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78
Property Synthesis
// 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
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.
Opening 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.
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 71. If the
component is a known component, its structure appears in the Drawing Area on the
right hand side of the Property Synthesis window.
User Guide
79
Property Synthesis
Figure 71 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 72 shows the page of the Marrero and Gani method.
Figure 72 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
User Guide
80
Property Synthesis
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.
Figure 73 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.
User Guide
81
Property Synthesis
Figure 73 MG Tab,
Functional Properties
Figure 74 shows the final section of the page, which lists the group description of
the drawn chemical structure according to the current active method.
Figure 74 MG Tab
Group Properties
The Summary page differs from the other pages in the way it displays the results
(see Figure 71 and Figure 75). The first section of the Summary page is similar to
those of the other pages, but it also shows the SMILES string of the drawn
molecular structure.
User Guide
82
Property Synthesis
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 are used. 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 75.
Figure 75 Property
Synthesis Window,
Summary Tab Scrolled
The complete references to the four property estimation methods are:

1. Marrero, J. and Gani R. (2001). Group-contribution based
estimation of pure component properties. Fluid Phase Equilibria
183-184, 183208.
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 PureComponent Properties from Group Contributions. Chem. Engng.
Commun., 57, 233-243
User Guide
83
Property Synthesis
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.
In the lower right corner of the Property Synthesis window, the Select Units
button lets the user change the units of measure for the various properties that
Property Synthesis handles
The user clicks the Print Results button in the lower right corner to open the
Print/Export screen, as shown in Figure 76.
Figure 76 Print/Export
Screen
On this screen, the user can click the Save to Word File Format button to save
the results to a file, or can click the Print button to send the results to a printer.
Drawing a Molecular Structure

To draw a molecular structure, the user can choose any of the drawing tools
shown on the toolbar in Figure 77.
Figure 77 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
User Guide
84
Property Synthesis
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.
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 78 Importing a
SMILES Description
The utility opens the window shown in Figure 79, 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.
User Guide
85
Property Synthesis
Figure 79 Enter a
SMILES Description
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 80. This window
displays the information about the given property.
Figure 80 Property
Information
At the bottom of the window is the Go to Input Data button, which the user can
click to open the Experimental Data and Calculation Options window, shown in
Figure 81.
Experimental Data and Calculation Options Window

In the Experimental Data and Calculation Options window, 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
86
Property Synthesis
Figure 81 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.
Component Property Mapping
User Guide
87
Fill from Structure
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
The following temperature dependent property correlation data from Property
Synthesis can map into TDM:
Temperature-Dependent Property
Mapped TDM Correlation Number
Liquid Density
16
Thermal Conductivity
Liquid Viscosity
20
Ideal Gas Heat capacity
Heat of Vaporization
53
Liquid Enthalpy
54
Fill from Structure

The user can create a new component, as in Figure 82, and have TDM calculate
the component's properties using UNIFAC structures.
User Guide
88
Fill from Structure
Figure 82 Create New Component
Figure 83 shows the user entering information for the new component.. TDM
assigns the SIMSCI number.
Figure 83 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 be blank, so the user can enter just the letter x.
Figure 84 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 form
scratch has no formula, and the other has the same formula as Acetic Acid.
Figure 84 Two New Components
User Guide
89
Fill from Structure
The user checks the checkboxes for both the new components to select them, then
selects the Basic tab on the right side of the window.
Figure 85 Basic Properties of the New Components
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 the
component on which it was based.
The TempDep tab, as shown in Figure 86, 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.
User Guide
90
Fill from Structure
Figure 86 Temperature-Dependent Properties of a New Component
Figure 87 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.
User Guide
91
Fill from Structure
Figure 87 Fixed Basic Properties of New Components
Figure 88 shows the Critical Properties on the Fixed tab.

Figure 88 Fixed Critical Properties of New Components
Figure 89 shows the Molecular Constants on the Fixed tab.
User Guide
92
Fill from Structure
Figure 89 Fixed Molecular Constants of New Components
Figure 90 shows the Fixed Heat and Enery Data on the Fixed tab.
Figure 90 Fixed Heat and Enery Data of New Components
Figure 91 shows some of the Miscellaneous Properties on the Fixed tab.
User Guide
93
Fill from Structure
Figure 91 Fixed Miscellaneous Properties of New Components
Figure 92 shows more of the Miscellaneous Properties on the Fixed tab.

Figure 92 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 93. 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 93 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.
User Guide
94
Fill from Structure
Figure 93 UNIFAC Tab Selecting an Amide Group
Figure 94 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.
Figure 94 UNIFAC Tab Selecting Several Groups
User Guide
95
Fill from Structure
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 95 shows that the properties of new
component now have values, where Figure 86 showed them empty.
Figure 95 TempDep Properties After Filling from Structure
Figure 96 shows some of the miscellaneous properties of the new component,

compared to Figure 91 which shows them without value.
User Guide
96
Fill from Structure
Figure 96 Miscellaneous Properties After Filling from Structure
Figure 97 shows some of the critical properties of the new component, compared
to Figure 88 which shows them without value.
Figure 97 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 98.
User Guide
97
Fill from Structure
Figure 98 Structure of Component Created from Existing Component
Figure 99 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.
User Guide
98
Fill from Structure
Figure 99 Adding Molecular Strucures to a New Component
Afer the user clicks the Fill from Structure button, TDM calculates the properties
that are not already calculated. Figure 100 shows that TDM calculated the Rackett
property for the new component, even though Figure 92 shows that this
component did not have the Rcket property defined before.
Figure 100 Fixed Properties Calculated from Structure
User Guide
99
Glossary
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).
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 is
displayed 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
100

TDM User Guide

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Thermo Data Manager 3.

Version Number: 3.3

About This Manual

Who Should Use TDM?

Opening a Saved User Library

Unary Databank Type

Alpha Databank Type

Binary Databank Type

Interaction Parameters for Equations of State

Interaction Parameters for Liquid Activity Coefficient Models

Interaction Parameters for Azeotropes

Creating a User Library

Adding a New Databank to a User Library

Adding a Known Component to a Unary Databank

Adding a New Component to a Unary Databank

Adding a New Component Based On an Existing Component

Adding a Component Pair to a Binary Databank

Component Names and Color Codes

Modifying Component Data in the User Library

Deleting a User Databank

Plotting a Single Component Property

Changing the Temperature Range

Adding a Component to a Plot

Viewing Plots for Two or More Properties

Estimating Property Values

Exporting the Plot Values to Excel

Search on Component Name

Exporting Libraries, Databanks and Components

Importing Databanks and Components

Validating Input Specifications

Customizing the Property Table

TDM App Log

Color Status Indication

Create and Describe a Regress Case

Data Set Dialog

Calculation Option Dialog

Solver Setup Dialog

NONLIB Card Utility

Importing a Keyword File Containing NONLIB Cards

Other Features of the NONLIB Card Utility

BATCH PROCESSING FOR TDM REGRESS

Introduction to Batch File Processing

Using the Batch File Processor

Batch File Syntax Specification

Examples of Diagnostics Messages

Examples of Batch Files

Opening the Property Synthesis Utility

Drawing a Molecular Structure

Experimental Data and Calculation Options Window

Component Property Mapping

FILL FROM STRUCTURE

Figure 2 Opening an Existing Library

Figure 3 Right-Click Menu

Figure 4 User Library Right-Click Menu

Figure 5 Databank Window

Figure 6 Work with Databanks

Figure 7 Add Component

Figure 8 Selecting a Component

Figure 9 Filter Component Names, Formulas or Aliases

Figure 10 Add User Component Window

Figure 11 Automatically Generated SIMSCI ID

Figure 12 Invalid CAS Number

Figure 13 Add Component by Copy

Figure 14 Copied User Component