SimCentral TDM User Guide

SimSci™
SimCentral™ Simulation Platform
Thermo Data Manager User Guide
Version 4.3
March 2019
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
Contents
Introduction to Thermo Data Manager .................................................................................. 7
Introduction to Thermo Data Manager Overview ....................................................................... 7
About This Manual .................................................................................................................... 7
Who Should Use TDM? ............................................................................................................. 7
Chapter 1 User Interface ...................................................................................................... 9

Overview .................................................................................................................................. 9
Color Status Indication .............................................................................................................. 9
Interface ................................................................................................................................. 10
Property Form ................................................................................................................... 11
Pure Component Databanks .............................................................................................. 11
Binary Databanks .............................................................................................................. 12
Chapter 2 TDM Basics ........................................................................................................ 13

Opening SimCentral TDM ........................................................................................................ 13
Open a Saved User Library ..................................................................................................... 13
Explore a Library ..................................................................................................................... 14
Unregister Library ................................................................................................................... 15
Select Databanks .................................................................................................................... 16
Select Components ................................................................................................................. 16
Chapter 3 Data Organization ............................................................................................. 17

Overview ................................................................................................................................ 17
Unary Databank Type ............................................................................................................. 17
Pure Components Databank Type ...................................................................................... 17
Alpha Databank Type ........................................................................................................ 17
Managing Alpha Formulations for Components ............................................................. 18
Alpha Formulations ...................................................................................................... 19
COS TALD Databank Type ................................................................................................. 21
Rackett Databank Type ..................................................................................................... 21
Binary Databank Ty pe ............................................................................................................. 21
Interaction Parameters for Equations of State ........................................................................... 21
Interaction Parameters for Liquid Activity Coefficient Models ...................................................... 22
Interaction Parameters for Azeotropes...................................................................................... 22
Interaction Parameters for Henry’s Law .................................................................................... 22
Henry's Law ...................................................................................................................... 22
Units of Measure Considerations for Henry 's Law ................................................................ 23
Example ..................................................................................................................... 24
Referenc e ................................................................................................................... 24
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Contents
Chapter 4 User Libraries and Components ..................................................................... 25

Create a User Library .............................................................................................................. 25
Add a New Databank to a User Library ..................................................................................... 25
Delet e a Dat abank from a User Library ..................................................................................... 27
Component Identification ......................................................................................................... 27
Component Names and Color Codes ....................................................................................... 28
Add a Known Component to a Unary Databank ........................................................................ 28
Add a New Component to a Unary Databank ............................................................................ 30
Copy an Existing Component to a New One ............................................................................. 32
Add More Components ...................................................................................................... 34
Update Component Det ails ................................................................................................ 37
Add Petro Components ..................................................................................................... 38
Add a Component Pair to a Binary Databank ............................................................................ 40
Add More Pairs ................................................................................................................. 42
Modify Component Data in the User Library .............................................................................. 43
Delet e a Component ............................................................................................................... 43
Chapter 5 Plots..................................................................................................................... 45
Overview ................................................................................................................................ 45
Plot a Single Component Property ........................................................................................... 45
Change the Temperature Range .............................................................................................. 46
Add a Component to a Plot ...................................................................................................... 46
View Plots for Two or More Properties ...................................................................................... 47
Estimate Property Values ........................................................................................................ 47
Export the Plot Values to Excel ................................................................................................ 48
Chapter 6 Advanced Topics ............................................................................................... 49

Global Settings ....................................................................................................................... 49
Component Filter .................................................................................................................... 50
Search on Component Name ............................................................................................. 50
Search on Component Formula.......................................................................................... 50
Search on Alias ................................................................................................................. 50
Search on Family Group .................................................................................................... 50
Sort Components .............................................................................................................. 50
Export Libraries, Databanks and Components .......................................................................... 50
Import Libraries ....................................................................................................................... 51
Importing PPDX Files ........................................................................................................ 52
Import ThermoML Files ...................................................................................................... 53
Import DIPPR Files ............................................................................................................ 56
Import Databanks and Components ......................................................................................... 57
Validate Input Specifications .................................................................................................... 58
Customize the Property Table .................................................................................................. 59
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Contents SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
TDM App Log ......................................................................................................................... 61
Chapter 7 Property Synthesis ............................................................................................ 63

Open the Property Synthesis Utility .......................................................................................... 63
Print Results ........................................................................................................................... 68
Draw a Molecular Structure ..................................................................................................... 68
SMILES .................................................................................................................................. 69
Info about Property.................................................................................................................. 71
Select Units ............................................................................................................................ 71
Experimental Data and Calc ulation Options .............................................................................. 72
Component Property Mapping ................................................................................................. 73
Fixed and Point Properties ................................................................................................. 73
Temperat ure-Dependent Properties ................................................................................... 73
Fill from Structure ................................................................................................................... 75

Glossary ................................................................................................................................... 85
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Introduction to Thermo Data Manager

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

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

The system libraries meet most requirements for physical property and thermodynamic data. However,
on specific occasions, a user may want to create a component user library when:
 Component properties are missing from the system libraries.
 The user wants to avoid having to enter the same component or thermodynamic data for several
simulations.
 The user wants to make specific property data mandatory.
 The user wants to calculate with experimental values.
 The user wants to add components not available in the system libraries.
Version 4.3 7
C HAPTER 1
User Interface
In This Chapter
Overview........................................................................................................................................ 9
Color Status Indication .................................................................................................................... 9
Interface....................................................................................................................................... 10
Overview
The TDM GUI allows the user to perform various operations for a more efficient housek eeping of the file
level operations, as well as for logical section level operations within the files. These activities include,
but are not limited to, the abilities to:
 Create new user libraries
 Open existing libraries
 Display databanks in libraries
 Delet e databanks
 Display components in databanks
 View and modify component data of a user-defined databank.
Color Status Indication

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

Green Default data or action, user may override
Blue User-supplied data, entry satisfied
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide User Interface
Interface
Figure 1 shows a typical TDM GUI, with Unary Databanks selected, and the five tabs appropriate to
Unary databanks visible on the right side of the screen. If the user had selected Binary databanks, the
three tabs appropriat e to Binary dat abanks would be visible instead.
Figure 1 TDM Graphical User Interface
Databank Browser
The Databank Browser lets the user select a databank type along with the respective databanks. The
types of databanks available are Unary and Binary. Each dat abank type is a collection of databanks.
For example, the Unary databank type has Pure Components, Alpha, Rackett, and Costald
databanks.
Library Browser
The Library Browser displays the available system and its user libraries along with the databanks in the
system and their user libraries. System libraries appear first under t he Registered Libraries branch, and
then user libraries appear in the same branch. Any third -party libraries appear in the Reference
Libraries branch.
Component Viewer
The Component Viewer displays the components available in the selected databank for the particular
databank type. The user can open the databank from the Library Browser.
Component Filter
The Component Filter lets the user search for the desired component by using the component’s Name,
its Alias, or its Formula.
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User Interface SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
Status Bar
The Status Bar displays the location of the system or user library and the selected databank. It also
displays the name of the component selected in the component viewer.
View Option
The View Option lets the user view only the checked components in user or system libraries.
Tool Tip
The mouse cursor, when it hovers over the system and user libraries, displays the Read and Write
permissions available for the library. It also shows the available databank types and databanks in the
library.
Property Form
When the user selects either a pure component databank or a binary databank, TDM displays data in the
Property Form, as shown on the right side of Figure 1. The Property Form shows properties and data for
both selected and checked components. The tabs offe r controls with which the user can review and
modify the data of pure components, or can review and modify the binary interaction parameters for
binary databanks.
The five tabs available for Unary Databanks are Ba sic, TempDep, Fixed, UNIFAC and Custom.
The three tabs available for Binary Databanks are Data, Summary and QuickEntry.
The tabs of the Property Form are available only for components in Registered Libraries. The tabs and
their controls are dis abled for Reference Libraries.
Pure Component Databanks

The Pure Component Databanks have several tabs of controls that appear on the right -hand side of the
window whenever the user has selected Unary Databanks.
Basic Tab
The Ba sic tab displays the data of the selected and checked component s. By default, the first
component of a databank is selected and its data displayed in the selected components grid. To view
and modify the component data, the user must check the component’s checkbox in the component
viewer. TDM then loads the checked component’s data, which the user can view and modify on ot her
tabs.
TempDep Tab
The TempDep tab allows the user to view and set coefficients for the temperature -dependent properties
of the selected pure component. Clicking the button creates a plot of the component dat a. Refer
to the Plots section for further details.
Fixed Tab
The Fixed tab has controls with which the user specifies the Critical Properties, the Molecular
Constants, the Heat/Energy Data, the Miscellaneous Properties and other temperat ure-independent
properties of pure components. It also has controls for modifying the Standard Liquid Densi ty and
Normal Boiling Point.
UNIFAC Tab
The UNIFAC tab has controls with which the user can define the UNIFA C structures for the selected
component, and can then use these structures to fill in missing information for a component.
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide User Interface
Custom Tab
On the Custom tab, the user can customize the property data of pure components in a spreadsheet
format. The customization feature allows the user to select and modify one or more fixed properties,
except temperature-independent properties, of a pure component. The user can also export the data to
an Excel spreadsheet. Refer to the Local Library File.
Binary Databanks
The Binary Component Databanks have several tabs of controls that appear on the right -hand side of the
window when the us er selects Binary Dat abanks.
Data Tab
The Data tab shows the data for component j with respect to the reference component i.
Summary Tab
The Summary tab displays the summary of interaction paramet ers for all the checked components.
QuickEntry Tab
On the QuickEntry tab, the user can add a new component pair to a binary dat abank and edit its data.
The tab also displays the form of the equation. For ex ample, if the binary dat abank type is NRTL, the
Equation Format control displays the number of parameters for the corres ponding databank type.
Note: The user may not directly modify the data in system libraries. However, the user can modify data
after copying or adding it to a user library.
12 Version 4.3
C HAPTER 2
TDM Basics
This section explains the steps necessary to start working with the Thermo Dat a Manager application.
In This Chapter
Opening SimCentral TDM ............................................................................................................. 13
Open a Saved User Library ........................................................................................................... 13
Explore a Library .......................................................................................................................... 14
Unregister Library ......................................................................................................................... 15
Select Databanks ......................................................................................................................... 16
Select Components....................................................................................................................... 16
Opening SimCentral TDM

You can open SimCent ral TDM directly from the SimCent ral Simulation Platform UI or independently
from the Windows Start menu. Changes that you make to your thermodynamic data in SimCentral TDM
are immediat ely available in SimCentral Simulation Plat form.
The default databank type is Unary and the default databank is Pure Components. The default system
library and its databanks appear highlighted in green.
To open SimCentral TDM from SimCentral Simulation Platform:
 On the Advanced tab, in the Thermo Data group, click Launch the Thermo Data Manager (TDM).
The SimCentral TDM UI appears.

To open SimCentral TDM from the Windows Start menu:
 On the Start menu, under the list of all programs, under SimSci SimCentral, select SimSci
SimCentral TDM.
The SimCentral TDM UI appears.
Open a Saved User Library

To open a saved user library:
1. In the TDM GUI, on the File menu, click Open.
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide TDM Basics
2. The Select the library file dialog box appears. It lists all the user libraries in the default location, as
shown in Figure 2. To narrow the search, you can select the file type at the bottom of the window.
User libraries have the extension .lb1.
Figure 2 Opening an Existing Library
3. Select the desired library, and then click OK.

4. You can view, import, and possibly modify the library, depending upon the file system security and
the given library’s password-protected access level.
Explore a Library
You can see a list of all the databanks in a library.
1. In the Library Browser, hover the mouse cursor over the library name.
14 Version 4.3
TDM Basics SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
2. TDM displays a pop up list that contains the information about the databanks and their types for that
library, as shown in Figure 3.
Figure 3 Databank Information in a Library
3. The list closes when you move the mouse cursor away.
Unregister Library
The user can unregister an opened user library or reference library from the Library Browser.
1. The user selects the open Library from the Library Tree displayed in the Library Browser.
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SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide TDM Basics
2. The user right-clicks and selects the Unregister Library menu item, as shown in Figure 4; or from
the File menu, the user selects the Unregi ster menu item.
Figure 4 Right-Click Menu
3. The Library closes.
Note: When the user closes a library, it disappears from the list of libraries, but TDM does not
physically delete it from the disk. The user can reopen a closed library later. To delete a library
permanently, the user must first close it within TDM, and then delete it through Windows Explorer.
Select Databanks
To run a simulation, the user can choose Unary (Pure components, Alpha, COS TALD, Rackett, BWRS
Pure, and Virial), Binary (various Equation of State methods), Azeo, and Henry’s databank types. These
databank types contain pure component data and binary interaction parameters data.
1. The user selects the desired databank type.
2. The user selects the databank from the drop -down list. Each databank type has a set of databanks.
3. The library form displays the databanks for the selected databank type, in all the opened libraries.
Select Components
1. The user selects and clicks the databank in the opened libraries listed in the library browser. The
components for the selected databank appear in the component viewer form.
2. The us er checks the desired components to view t heir properties. The user can check more than one
component.
There are two ways to select a component in TDM.
 The user can select a component by clicking it. This action highlights the entire component row.
 The user can select a component by selecting the check box next to the component.
The user can select only one component at a time by clicking, but many components at a time by
checking. Property tabs such as the Fixed tab, that display several component properties
simultaneously, use checked components. Tabs such as the TempDep tab, that display single
component property, use selected components. For binary data, the selected component is the i
component and the checked components are the j components.
16 Version 4.3
C HAPTER 3
Data Organization
In This Chapter
Overview...................................................................................................................................... 17
Unary Databank Type ................................................................................................................... 17
Binary Databank Ty pe................................................................................................................... 21
Interaction Parameters for Equations of State ................................................................................. 21
Interaction Parameters for Liquid Activity Coefficient Models ........................................................... 22
Interaction Parameters for Azeotropes ........................................................................................... 22
Interaction Parameters for Henry’s Law .......................................................................................... 22
Overview
TDM organizes the components and their data int o system libraries and user libraries. The commercial
version of TDM supplies system libraries that include the data compiled by SimSci. User libraries store
any custom or modified data. These libraries host one or more Dat abanks. The system libraries have the
PROCESS and S IMSCI dat abanks, 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 Ty pe. TDM classifies the Unary
and Binary databank types further, based on their component properties.
Unary Databank Type

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

The soft ware uses the pure component alpha formulations for methods that derive from the cubic
equation of state, such as Soave-Redlich-Kwong (SRK ) and Peng-Robinson (PR). The alpha function
controls the vapor pressure, enthalpy, and entropy for pure components. Alpha formulations are
available with all cubic equations of state.
You can choose from thirteen different alpha formulations for each of the following cubic equations of
state:
 SRK: Applies to the family of SRK equations of state, including SRK and SRKM.
 PR: Applies to the family of PR equations of state, including PR and P RM.
 UNIWAALS: Applies only to the UNIWAALS equation of state, which is currently not available in
SimCent ral Simulation Platform.
Version 4.3 17
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Data Organization
For eleven of the alpha formulations, each pure component has a series of dimensionless coefficients
(C1 , C2, and C3 ) for each cubic equation of state. These coefficients define the alpha correlation for that
component. For two of the alpha formulations, the alpha correlation depends only on the acent ric factor
and the reduced temperature and does not include the dimensionless coefficients in the other alpha
formulations. Each cubic equation of state for a component can have its own alpha formulation. See
Managing Alpha Formulations for Components on page 18 for more information.
If you change the alpha data for a component, you must also include updated binary interaction
parameters (k ij ) that correspond to your modified alpha data. The binary interaction parameters are also
specific to the thermodynamic methods, so you only need to modify the binary interaction paramet ers for
the equations of state for which you modified the alpha data.
Managing Alpha Formulations for Components

To manage your alpha formulations and data:
1. In the Library Type area, select Unary.
2. In the Unary Type list, select ALPHA.
3. In the library tree, select the data bank that you want to modify.
4. In the list of components, select the check boxes for the components that you want to modify.
5. On the Ba sic tab, in the Checked Components table, for each component:
a. In the FORM column, type the number of the alpha formulation that you want to use for each
equation of state. See Alpha Formulations on page 19 for information on the available alpha
formulations.
b. In the DEVI ATION column, type the standard deviation of the data set that you used to formulate
the constants and binary interaction parameters for your modified alpha formulation.
c. In the C1 column, type the value of the C1 constant for the specified alpha formulation.
d. In the C2 column, type the value of the C2 constant for the specified alpha formulation.
e. In the C3 column, type the value of the C3 constant for the specified alpha formulation.
6. In the Library Type area, select Binary.
7. In the Binary list, select Kij.
8. In the Method list, select the method for which you changed the alpha data.
If you changed the SRK alpha data, you should modify the binary interaction parameter data for the
following methods:
 SRKM (S oave-Redlich Kwong with Modified Panagiotopoulos-Reid)
 SRKO (Soave-Redlich-Kwong)
If you change the P R alpha dat a, you should modify the binary interaction parameter data for the
following methods:
 PRM (Peng-Robinson with Modified Panagiotopoulos-Reid)
 PRO (Peng-Robinson)
9. In the library tree, select the data bank that you want to modify.
10. In the list of components, select the check boxes for the components in the system that you used to
determine your modified alpha data.
11. On the Data tab, enter new constant values (for example, kija and kijb) for each binary pair for the
components for which you modified the alpha data. See Binary Databank Type on page 21 and
Interaction Parameters for Equations of State on page 21 for more information.
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Data Organization SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
Alpha Formulations
The following table lists the available alpha formulations. The number in the Form column in this table
corresponds to the number that you enter in the FORM column in SimCentral TDM when you specify the
alpha data.
Form Equation Reference
 Tr   1  C1 1  Tr0.5  

01 2 Soave (1972)
 Tr   C1  C2 1  TrC  

02 2 Peng-Robins on (1980)
3
03  C2  Soave (1979)
 Tr   1  1  Tr   C1  
 Tr 
04
 Tr   exp C1 1  TrC  2 Boston-Mathias (1980)
05
 Tr   Tr2C 1 exp C1 1  Tr2C 
2 2 Twu (1988)
06
 Tr   TrC C 1 exp C1 1  TrC C 
3 2 2 3 Twu-Bluck-Cunningham -Coon
(1991) (Recommended by SimSci)
07  2C1  Alternative for form (04)

 Tr   exp  1  Tr 1  
C 1 2

 1  C1  
08
 Tr   TrC exp C1 1  TrC 
3 2 Alternative for form (06)
 Tr   1  C1 1  Tr0.5   C2 1  Tr0.5   C3 1  Tr0.5  

09 2 3 2 Mathias-Copeman (1983)
 
 Tr   1  C1 1  Tr0.5   C2 1  Tr  0.7  Tr  

10 2 Mathias (1983)
 Tr   exp C1 1  Tr   C2 1  Tr0.5  

11 2 Melhem-Saini-Goodwin (1989)
 
15

 Tr ,      0    1    0  Twu-Coon-Cunningham (1995)
  0  Tr0.201158 exp 0.141590 1  Tr2.29528 
 1  Tr0.660145 exp 0.500315 1  Tr2.63165 
Version 4.3 19
Form Equation Reference
16

 Tr ,      0    1    0  Twu-Coon-Cunningham (1995)
  0  Tr0.171813 exp 0.125283 1  Tr1.77634 
 1  Tr0.607352 exp 0.511610 1  Tr2.20517 
For all alpha formulations:
T
Tr 
Tc
where
 is the acentric factor
C1 , C2 , and C3 are constants
Tc is the critical temperature
References
1. Soave, G., "Equilibrium Constants from a Modified Redlich-K wong Equation of State", Chem. Eng.
Sci., 1972, 35, 1197.
2. Peng, D. Y. and Robinson, D. B., "Two- and Three-Phase Equilibrium Calculations for Coal
Gasification and Related Processes", Thermodynamics of Aqueous Systems with Industrial
Applications, 1980, 393-414.
3. Soave, G, "Application of a Cubic Equation of State to V apor-Liquid Equilibria of Systems Containing
Polar Components", Inst. Chem. Eng. Symp. Ser., 1979, No. 56, 1
4. Boston, J. F. and Mathias, P. M., "Phase Equilibria in a Third Generation Process Simulation", Proc.
of the 2nd Inter. Conf. on Phase Equil. & Fluid Properties in the Chemical Process Industries, Berlin
(West), 1980, March 17-21.
5. Twu, C. H, "A Modified Redlich-K wong Equation of State for Highly Polar, Super-critical Systems",
Inter. Symp. on Thermodynamics in Chemical Engineering and Industry, 1988, May 30-June 2.
6. Twu, C. H., Bluck, D., Cunningham, J. R., and Coon, J. E., "A Cubic Equation of State with a New
Alpha Function and New Mixing Rule", Fluid Phase Equil., 1991, 69, 33-50.
7. Mathias, P. M. and Copeman, T. W., "Extension of the Peng -Robins on Equation of State to Complex
Mixtures", Fluid Phase Equil., 1983, 13, 91-108.
8. Mathias, P. M., "A Versatile Phase Equilibrium Equation of State", Ind. Eng. Chem. Proc. Des. Dev.,
1983, 22, 358-391.
9. Melhem, G. A., Saini, R., and Goodwin, B. M., "A Modified Peng-Robinson Equation of State", Fluid
Phase Equil., 1989, 47, 189-237.
10. Twu, C. H., Coon, J. E., Cunningham, J. R., "A New Generalized Alpha Function for a Cubic
Equation of State; part 1: Peng-Robinson equation; part 2: Redlich-K wong equation", Fluid Phase
Equil., 1995, 105, 49-69.
20 Version 4.3
COSTALD Databank Type

The Corresponding States Liquid Density method (COS TALD) accurately predicts the liquid densities of
light hydrocarbon mixtures. The method uses two correlating parameters for each component in the
mixture, a characteristic volume and a tuned acentric factor, bot h chosen so that the SRK equation best
matches the vapor pressure data.
The PRO/II Reference Manual gives more information on this method and its applicability.
The COS TALD databank type consists of parameters for critical temperature, acentric factor and critical
volume. The user may override all the COS TALD parameters here for a specific method set. COSTA LD
uses the parameter Vc as a characteristic volume, not as a critical volume, and retrieves it from the
COS TALD Databank. However, the equations use pure component critical volumes when the
characteristic volume is not supplied or is missing from the COS TA LD databank.
The user can also view the pure component properties for all the checked components in that selected
databank.
Rackett Databank Type

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

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

Equations of state for phase-equilibrium calculations apply to wide ranges of temperature and pressure
conditions. They can als o calculate all the related thermodynamic properties, such as enthalpy and
entropy. The reference state for bot h the vapor and liquid phase is the ideal gas, and deviations from th e
ideal-gas state are determined by calculating fugacity coefficients for both phases. Cubic equations of
state in particular can predict critical and supercritical conditions quite accurat ely. The PRO/II Reference
Manual gives more details.
For systems that have two or more components, the binary interaction parameters are available for the
following equation of state models:
 SRKO – Soave-Redlich-Kwong Equation of State
 SRKM – Modified SRK
 PRO – Peng-Robinson
 PRM – Modified PR
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.
Version 4.3 21
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 us e this approach when the liquid phase is a mixture of components
which do not differ greatly in volatility. It is also often easier to describe strongly nonideal systems with a
liquid activity coefficient model than with an equation of state. The PRO/II Reference Manual gives more
details.
For systems that have two or more components, the binary interaction parameters are available for the
following equation of Liquid Activity Coefficient models:
 NRTL – Non Random Two Liquid model
 NRTLLL – Non Random Two Liquid model for Liquid -Liquid
 UNIQ – UNIQUA C model
 UNIQLL – UNIQUA C model for Liquid-Liquid
 UNIFAC – UNIFA C model
 WILSON – WILSON model
TDM treats each model as a distinct Databank type. The dat a available in TDM appears when the user
opens the corresponding component.
Interaction Parameters for Azeotropes

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

Henry's Law
When liquid activity methods are used, the standard state fugacity for a component is the fugacity of the
component as a pure liquid. This basis is not very useful for dissolved gases, especially when they are
above their critical temperature. Therefore, it is more convenient to use a standard state defined at
infinit e dilution. Henry’s Law may be used to accomplish this. The Henry’s Law approach is also useful
for repres enting trace solutes such as organic pollutants in water.
Thermodynamically, the Henry's constant of a light gas (solute) i in a solvent j is defined as the
infinit e-dilution limit of the ratio of fugacity to mole fraction:
fi
H ij  lim
x j 1 x
x 0 i
i
Unless the pressure is high or there is vapor phase association, the fugacity may be replaced by the
component partial pressure, yi P, where yi is the component vapor mole fraction and P is the system
pressure.
SIM4ME Thermo correlates Henry's constants to the following functional form:
ln H ij   C1   C3 ln T   C4 P
C2
T
where,
22 Version 4.3
T = temperature, in Kelvin
P = pressure, in kPa
Hij = Henry’s constant, in kPa/mole fraction
The correlation coefficients may be read from the Henry databanks.
Units of Measure Considerations for Henry's Law

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

C2
Tuom
Here Tuom and Puom represent temperature and pressure expressed in units of measure possibly different
from Kelvin and kPa. Moreover, we assume that Hij,uom has the same pressure units of measure as Puom.
Further, suppose that Tuom and Puom can be converted to Kelvin and kPa, respectively, with the formulas
TKelvin  T Tuom
PkPa   P Puom
where  T and  P represent conversion factors. Then the Henry correlation can be rewritten as
ln H ij ,kPa   C1, Bank 

C2, Bank
 C3, Bank ln TKelvin   C4, Bank PkPa
TKelvin
The coefficients C1,Bank, ,…, C4,Bank repres ent the values to be stored in the Henry bank. They are
obtained from the original coefficients as follows:
C1, Bank  C1  ln  P   C3 ln  T 
C2, Bank   T C2
C3, Bank  C3
C4
C4, Bank 
P
The conversion factors  T and  P for various units are given next:
Tuom K R
T 1 0.55555556
2 2
Puom kPa psia atm kg/cm bar mbar dyne/cm in Hg
P 1 6.89476 101.325 98.0665 100 0.1 0.0001 3.38639
Version 4.3 23
2
Puom MPa N/m Pa psf torr in H2O mm H2O ft H2O
P 1000 0.001 0.001 0.0478803 0.13332237 0.24884327 0.00979698 2.98611
Example
Conv. Factor
Tuom R 0.55555556
Puom psia 6.89476
Original UOM Ci,Bank

C1 152.4 142.575028
C2 -8000.0 -4444.44444
C3 -20.0 -20
C4 1.00E-03 1.45038E -04
Reference
1. Prausnitz, J.M., Lichtenthaler, R.N., and Gomes de Azevedo, E., 1986, Molecular Thermodynamics
of Fluid Phase Equilibria, 2nd edition, Prentice Hall, Englewood Cliffs, NJ, Chapter 8.
24 Version 4.3
C HAPTER 4
User Libraries and Components
With TDM, the user can build a customized library that contains pure component data, along with unary
and binary thermodynamic parameters.
The system libraries cover most physical property and thermodynamic data requirements. However, the
user may want to create a component user library for any of thes e reasons:
 The user needs certain properties that the system libraries lack.
 The user wants to modify data for components found in the protected system libraries.
 The user wishes to avoid having to enter the same component and thermodynamic data for several
simulations.
 The user wants to make specific property data mandatory for a given project.
Note: A User Library may contain more t han one databank. By default, user libraries have read and write
permissions. User library names appear in blue.
In This Chapter
Create a User Library .................................................................................................................... 25
Add a New Databank to a User Library........................................................................................... 25
Delet e a Dat abank from a User Library........................................................................................... 27
Component Identification............................................................................................................... 27
Component Names and Color Codes ............................................................................................. 28
Add a Known Component to a Unary Databank .............................................................................. 28
Add a New Component to a Unary Databank .................................................................................. 30
Copy an Existing Component to a New One ................................................................................... 32
Add a Component Pair to a Binary Databank .................................................................................. 40
Modify Component Data in the User Library ................................................................................... 43
Delet e a Component ..................................................................................................................... 43
Create a User Library

To create a user library:
1. In the TDM GUI, on the File menu, click New.
2. TDM displays a window, into which you enter the name of the new user library. TDM offers to store
the new library in the default folder, but you can store the library in any other loc ation. If you want
SimCent ral to use the user library, you should store it in the default folder only. The default folder for
the single-user edition of SimCent ral TDM is %LocalAppData%\SimSci\SimCentral\ Thermo\User.
3. The new library appears in the library browser control.
Add a New Databank to a User Library

Before adding a new databank to a user library, the user must select a databank type and databank. The
user can add a databank to any library to which the user has writ e access.
1. The user selects a User Library.
Version 4.3 25
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide User Libraries and Components
2. From the Tool s menu, the user s elects Add and t hen the Databank menu item, or right-clicks on the
User Library and selects the Add New Databank menu item, as shown in Figure 5.
Figure 5 User Library Right-Click Menu
3. One of the following Databank Name windows appears depending on whether a single bank, or
multiple bank, format is used.
a. The window shown in Figure 6a appears for banks supporting the single bank format.
Figure 6a Databank Window – Single Bank
b. The window shown in Figure 6b appears for banks supporting the multiple bank formats.
Figure 6b Databank Window – Multiple Bank
4. Depending on the bank format used, the user does one of the following:
 If single bank format is used, the user enters a name for the new Databank and clicks the OK
button.
 If multiple bank format is used, the user enters a name for the new Databank, selects the bank
format* (if applicable for a databank-type) and clicks the OK button.
The databank name can be up to eight characters long.
5. The new Databank appears in the user library.
You may find the following information useful:
 Bank format* refers to the different number of parameters that are s upported for a dat abank type. For
example, for NRTL/NRTLLL databank-type, there are two formats supported: 8 parameters and 14
parameters.
 New BWRS databanks created in TH3.5p and earlier versions are usable in TH3.6dev.
26 Version 4.3
User Libraries and Components SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
 New BWRS databanks created in TH3.6dev are visible in TH3.5p, but the second binary interaction
parameter (bij) will not be visible.
 New NRTL/ NRTLLL databanks created in TH3.5p are visible in TH3.6dev.
 New NRTL/NRTLLL databanks created with 14-parameter bank format in TH3.6dev are not visible in
TH3.5p.
Refer to the Plots section for information on importing and exporting a databank to a user library.
Delete a Databank from a User Library

The user can delete bot h Unary and Binary Databanks from a user library.
1. The user selects the databank to delet e from the library.
2. The user right-clicks on the databank and selects the Delete Databank menu item.
TDM prompts for confirmation, as shown in Figure 7.
Figure 7 Deleting a Databank
3. The user clicks the Ye s button to delete the Databank from the library.
Component Identification
The user must be aware of how TDM identifies components in the databanks.
1. The Name is simply a descriptive name for the component that appears to the user. TDM does not
use the Name internally to identify or locat e the component.
2. The Library ID are short names with which the user can identify and look up components in the
library. Therefore, every Library ID must be unique. The user can provide each component with up
to twelve Library ID, of eight characters each.
3. The CAS number also serves to look up components, so it also must be unique.
When managing databases, it is standard practice to assign a unique object identifier to each object in
the database. This prevents any ambiguity in the identities of objects. In the component databanks, the
SIMSCI ID serves as this unique object identifier.
If the user adds Water as a known component to a user databank, this Water component shares the
same SimSci ID as the instances of Water in the P ROCESS and S IMSCI databanks. TDM recognizes
the component as Water when the user dat abank is included in the component search order in any
application, and the component inherits any interaction data supplied for Water in any binary databank.
If the us er adds a new component, based on Water, to a user databank, TDM gives the new component
a different SIMSCI ID, and therefore considers it to be a different component. The user must give this
new component one or more different Library ID names, which must all be different from any other
Library ID names in the databank, including those for Water. The new component cannot use the CAS
number for Water, because this would result in a conflict. The new component does not inherit any of
Water’s interaction data, so the user must enter any such data for the new component.
Version 4.3 27
When a user creates new components in a user databank, TDM assigns SIMSCI ID numbers to the new
components sequentially, so that each one gets a unique value. If the us er creates more than one user
library, and plans to employ the libraries toget her in the same simulation, the user must manually
manage the SIMSCI ID numbers. TDM cannot know every user library in use, or which ones the user
may want to use together.
If two components in two user libraries represent the same actual compound, the user must assign the
components the same SIMSCI ID. Conversely, two different components must have different SIMSCI
IDs, even if the components are in different libraries. This restriction does not apply as long as the user
never tries to employ two user libraries with user components in a single simulation.
When the user creat es a brand new component, or creates a new component based on an existing
component, TDM gives the component the next sequential SIMSCI ID. The user can change the value of
the SIMSCI ID. However, the user must make any such change before leaving the Add User
Component dialog. Once the user has clicked the OK button, the SIMSCI ID for that component is
permanent.
Component Names and Color Codes

In the library, the component names appear in black, green or magenta colors.
The color black indicates that pure component dat a is available in both unary and binary databanks.
The color green indicates pure component dat a is available only in the unary dat abank of a
system-defined library.
The color magenta indicates that pure component data of unary data type is available in a databank
other than its own databank but wit hin the same library.
Note: When the component name appears in green or magenta, the pure component information does
not appear.
Add a Known Component to a Unary Databank

The user can add known components to a unary databank, keeping in mind the rules for unique
component identifiers, given in the section on Component Identification.
Before adding a known component to a databank, the user selects a databank type.
1. The user selects a Databank from the user library.
2. From the Tool s menu, the user selects Add and then the Known Component menu item, or
right-clicks on the Databank and selects the Add a Known Component menu item. The right-click
menu appears in Figure 8.
Figure 8 Work with Databanks
28 Version 4.3
3. The Add Known Component window appears, as shown in Figure 9.
Figure 9 Add Known Component
4. The user selects the databank into which to add the component.
5. The user types the Alias or browses for the component to add. If the user clicks the browse button,
TDM opens the Select Component dialog shown in Figure 10.
Figure 10 Selecting a Component
6. The Select Component dialog lists each component with its Full Name, its Alias, and its Formula.
The user double-clicks on the desired component.
Version 4.3 29
7. To narrow the search, the user can type text into the Full Name Filter, the Alias Filter, or the
Formula Filter, located above the column of the same name. TDM shows only the components that
have matching initial letters. Figure 11 shows the Formula Filter reducing the number of
components displayed to only those that have an alias that contains the letter Q.
Figure 11 Filter Component Names, Formulas or Aliases
By this method, the user can add only one component at a time to the Databank. To add several
components at one time, the us er can select one or more 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 page 49 on importing and exporting a component to a databank.
Add a New Component to a Unary Databank

The user can add new components to a unary databank, keeping in mind the rules for unique c omponent
identifiers, given in the section on Component Identification.
Before adding a new component to a unary databank, the user must select the unary databank type.
2. From the Tool s menu, the user selects Add and then the New Component menu item, or
right-clicks on the Databank and selects the Add a New Component menu item.
30 Version 4.3
3. The Add User Component window appears, as shown in Figure 12.
Figure 12 Add User Component Window
TDM aut omatically generates the SIMSCI ID for the component. The user can edit the SIMSCI ID,
keeping in mind the rules for unique component identifiers given in the section on Component
Identification.
1. To revert to the standard SIMSCI ID for this component, the user clicks the Reset button. Onc e the
user clicks the OK button, the SIMSCI ID for this component becomes permanent.
2. The user enters the new component’s Alia s, its Name, its Formula and its CAS Number. The result
should look like Figure 13.
Figure 13 Automatically Generated SIMSCI ID
3. The user can ent er a maximum of twelve alias es, separat ed by commas. An alias name should not
be longer than eight characters.
Version 4.3 31
4. The user clicks the OK button to save the new component in the unary databank.
5. If the user does not know the CAS Number, this field can be left blank, but TDM shows the error
message of Figure 14.
Figure 14 Invalid CAS Number
The user needs to click the Yes button to continue.

The section on Advanced Topics on page 49 gives more information on importing a component from a
databank and exporting a component to a databank.
Copy an Existing Component to a New One

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

2. From the Tool s menu, the user selects Add and then the New Component Ba sed On menu item,
or right-clicks on the Databank and select the Add New Component Ba sed On menu item.
3. TDM opens the Select Known Component dialog shown in Figure 15.
Figure 15 Add Component by Copy
32 Version 4.3
4. The user selects the Databank and browses for the component Alias, then clicks the OK button.
5. TDM copies the Name, the Formula and the SIMSCI ID of the selected component, as shown in
Figure 16. TDM prefixes the string Copy_of_ to the component name.
Figure 16 Copy of Component
6. The user must specify a unique alias name for this copied component, to differentiate it from the
parent components in the databank.
7. If the user does not know the CAS Number, this field can be left blank, but TDM shows the error
message of Figure 14.
The user can edit the SIMSCI ID, keeping in mind the rules for unique component identifiers given in
the section on Component Identification.
8. To revert to the standard SIMSCI ID for this component, the user clicks the Reset button.
Version 4.3 33
Add More Components

The user can copy components from one databank into another. The source databank can be any kind,
but the target databank can only be a user library. Figure 17 shows a user library that has one dat abank
with two components.
Figure 17 User Databank Before Dragging and Dropping Components
34 Version 4.3
Figure 18 shows the user having opened a system databank and selected several components, then
dragging them to the us er databank.
Figure 18 User Databank While Dragging and Dropping Components
Version 4.3 35
Figure 19 shows the user databank after the user dragged and dropped five components in it.
Figure 19 User Databank after Dragging and Dropping Components
The user opens the source databank and selects one or more components, using the <Control> or
<Shift> keys as needed, and then drags the components to the user databank. When the us er lets go the
mouse button, TDM opens the user databank and shows the list of components, which now includes
those that the user dragged and dropped.
If the user databank already contains the component that the user drops, TDM displays the Component
Override window as shown in Figure 20.
Figure 20 Component Override Window
The user clicks the OK button or the Cancel button as needed.
36 Version 4.3
Update Component Details

The user can update some of the details of a component in a user databank. Figure 21 shows the user
opening a user databank, selecting a component, and right -clicking on it. Then the user selects the
Update Component Details item from the right-click menu.
Figure 21 Select Component and Update Details
Version 4.3 37
TDM opens the Update Component Details window, as shown in Figure 22.
Figure 22 Update Component Details Window
The user can change the component Name, Formula and CAS number. When finished, the user clicks
the OK button.
Add Petro Components

The user can add petro component to a databank. Before adding a known component to a databank, the
user selects a databank type.
2. The us er right-clicks on the Dat abank and selects the Add Petro Component (s) menu item as shown
in Figure 23.
Figure 23 Add Petro Components (s)
38 Version 4.3
3. The Add Pet ro component window appears, as shown in Figure 24. Create Petro Components and
click OK. The first two components (PETRO1 and PETRO2) are complete and the third one
(PETRO3) is incomplete.
Figure 24 Selected Components
4. When the user clicks OK, the Invalid petro components window appears, as shown in Figure 25.
Figure 25 Invalid Petro Components
If the user clicks Cancel, the pet ro components created in MTGUI will be displayed as shown in
Figure 26.
Figure 26 Selected Components
Version 4.3 39
If the user clicks OK, only the components, which are complete, will be displayed as shown in Figure
27.
Figure 27 Petro Component Import
The user can also modify the Library ID (alias name) this is useful when the generated Library ID
already exists in the user library.
5. If the user selects OK the petro component data is persisted into the user library as shown in Figure
28.
Figure 28 Petro Component Import
Add a Component Pair to a Binary Databank

Before adding a new component pair and its data to the databank, the user must select a binary library
type and its corresponding databank.
1. The user selects the Databank from the user library to which to add a compone nt pair.
2. The user right-clicks on the databank and selects Add New Component Pair.
40 Version 4.3
3. The QuickEntry tab for the binary interaction parameters appears, as shown in Figure 29.
Figure 29 Selecting Components
4. The user selects either Alia s or SimSciID.

5. The user browses for component i and component j in the desired databank.
Version 4.3 41
6. The user selects the components and clicks the Get Data button. TDM fills the Edit Data grid with
information about the component, as shown in Figure 30.
Figure 30 Displaying Components
7. The user must enter at least one value in any field in the Data form to save the component pair
information.
8. To save the data, the us er clicks the Save Data button.
9. If the user exits the library without saving, TDM prompts to either Save or Di scard the changes
appears.
10. The user can view the saved component pairs and their properties in the Summary tab.
11. The user clicks the Ye s button to change the reference component.
Add More Pairs

The user can copy component pairs from one databank into another. The source databank can be any
kind, but the target databank can only be a user library.
42 Version 4.3
The user opens the source databank and selects two components, using the Control or Shift keys as
needed, then drags the components to the user databank. When the user lets go the mouse button, TDM
opens the user databank and shows the list of components, which now includes those that the user
dragged and dropped. The first component the user selects in the source databank is the reference, or i
component, and the second is the j component.
Modify Component Data in the User Library

The user can modify component data only in a user library, not in a read-only system library.
1. The user selects the Databank and the component to modify. The existing component data for the
corresponding databank appears in the property grid of the property form.
2. The user changes the property values in the grid, and then saves the change using the File menu.
3. If the user tries to close the library without saving the data, TDM prompts for confirmation, as shown
in Figure 31.
Figure 31 Saving a Databank
4. The user clicks the Ye s button to save the data.
Delete a Component
The user can delete a component from the user library.
1. The user selects the component to delete from a databank.
2. The user right-clicks on the component. TDM displays the delete dialog.
3. The user clicks the Delete this Component button.
4. TDM deletes the component from the databank of the user library.
Note: If the user delet es the last component from the component list of a databank, the name of the
component appears struck through. TDM removes this component from the list the next time it
refres hes the dat abase.
Version 4.3 43
C HAPTER 5
Plots
In This Chapter
Overview...................................................................................................................................... 45
Plot a Single Component Property ................................................................................................. 45
Change the Temperature Range.................................................................................................... 46
Add a Component to a Plot............................................................................................................ 46
View Plots for Two or More Properties ........................................................................................... 47
Estimate Property Values .............................................................................................................. 47
Export the Plot Values to Excel ...................................................................................................... 48
Overview
TDM has functions that generat e and display a variety of temperature -dependent graphical plots of
tabulated data results. These plots appear in the Plot Viewer. The user can view a plot, add components
to a plot, export a plot to Excel, and print a plot. The user can also modify plot attributes and customize
the appearance of plots. The user can also c hange the color of the plot line, by right -clicking on the check
box in front the component name.
When the user hovers the cursor over the name of the component in a plot, the tool tip displays the
component name and the correlation used for plotting the property. TDM generates only one plot per
property, but the user can add other component information to the same plot.
TDM’s plotting feature lets the user estimate the value of a specific property between the minimum and
maximum temperat ure ranges.
Plot a Single Component Property

To plot a temperature-dependent property of a single component, TDM assumes that the user has
already selected the databank type and the respective databank.
In the Component Viewer, the user selects a Database and then a component for which to plot a grap h.
1. In the Property Form, the user opens to TempDep tab.
2. The user selects the temperature-dependent property for which to plot the graph for the selected
component.
3. The user clicks the Plot button to view the plot.
Version 4.3 45
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Plots
4. TDM produces the plot. The ex ample plot shown in Figure 32 shows how the vapor pressure of the
component Methane rises as the temperature rises.
Figure 32 Plotting a Component Property
Change the Temperature Range

The user can change the temperature range and plot intervals in the plot window 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.
2. When the user clicks the Update button, the new, modified and customized plot appears.
Add a Component to a Plot

The user can compare the values of a particular temperature -dependent property for different
components in the same plot.
1. The user performs steps 1 to 4 as described in the Plot a Single Component Propert y section.
2. The user returns to the main TDM GUI and unchecks the existing plotted component, then checks a
new component to compare to the plotted component.
3. From the TempDep tab, the user clicks the Plot button.
46 Version 4.3
Plots SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
4. The plot viewer displays the plots for all the selected components in a single plot. The example plot
of Figure 33 shows the components Ethane and Toluene added to the plot of Figure 32.
Figure 33 Add Components to Plot
View Plots for Two or More Properties

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

The user can estimate a property value between the minimum and maximum temperatures of a selected
component.
1. The user selects a component from the databank of a library.
2. The user opens the TempDep tab.
3. The user selects the temperature-dependent property for which to estimate the value, and clicks the
Evaluate button.
Version 4.3 47
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Plots
4. TDM displays the value for the property, as shown in the example of Figure 34.
Figure 34 Estimating Property Values
The user can estimate property values only for a valid temperature range.
Export the Plot Values to Excel

The user can export the plot to an Excel spreadsheet to view the property values of the corres ponding
X-axis and Y-axis.
5. With the plot open and visible, the user clicks the button, located in the upper corner of the Plot
Viewer window.
6. The user saves the Excel spreadsheet on the hard drive.
48 Version 4.3
C HAPTER 6
Advanced Topics
In This Chapter
Global Settings ............................................................................................................................. 49
Component Filter .......................................................................................................................... 50
Export Libraries, Databanks and Components ................................................................................ 50
Import Libraries ............................................................................................................................ 51
Import Databanks and Components ............................................................................................... 57
Validate Input Specifications .......................................................................................................... 58
Customize the Property Table........................................................................................................ 59
TDM App Log ............................................................................................................................... 61
Global Settings
TDM can display several engineering unit bases. Although TDM stores all data and performs internal
calculations in International System (SI) units, the user can choose to display outputs in a standard unit
base such as English Engineering (E NG) units or Metric Engineering (MKS) units. This facility serves
only to convert the data or change the unit of measure for the required unit type; it does not sa ve the data.
1. The user can view the units of measure for any specific property by clicking the units for that
property. TDM opens the Convert Units of Measure dialog shown in Figure 35.
Figure 35 Converting Units of Measure
2. In the left-hand column of the dialog, the user clicks on the current units of a property.
3. In the right-hand column, the user clicks on the desired units, and then clicks the Convert Value
button.
4. The new value appears in the property field for the corres ponding component.
Version 4.3 49
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Ad vanced Topics
Component Filter
TDM allows users to searc h and retrieve component information based on the component’s name,
formula, SIMSCI ID, alias and family group. The user can search in the system libraries as well as the
user libraries. The user can double-click on the column header in the component list viewer, shown in
Figure 19, to populate the viewer with the entire list of component names and aliases.
Search on Component Name

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

The user can ent er a molecular formula or partial formula, and search for components with matching
formulas. For example, to find sodium chloride, the user enters NaCl. This input is case sensitive if the
Case option is checked.
Search on Alias
The user can ent er an alias for the component in full or partial to find all matches to this string. A
component has only one name, but it may have up to twelve aliases.
For example, water has an ID name H2O and the four aliases WATER, H20, Hydroxic Acid and
Hydrogen Hydroxide.
Search on Family Group

The user can select a group from the family drop -down list to narrow t he search options and then use the
one of the ot her search options.
Sort Components
The user can sort the components based on their full name, alias, or formula by clicking on the header of
the respective options.
Export Libraries, Databanks and Components

The user can export a component library, a component databank and the components themselves to a
text file or an XML file. This applies to bot h the components and databanks of both the Unary and Binary
types.
1. The user selects the library, dat abank or component to export.
2. On the File menu, on the Export submenu, click Export Library, Export Databank, or Export
Components depending on the items that you selected in Step 1.
50 Version 4.3
Ad vanced Topics SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
3. TDM opens the dialog shown in Figure 36.
Figure 36 Exporting Components
4. The user saves the data as a *.txt or *.xml file.

5. By default, TDM saves the file onto disk in the location %userprofile% \Documents. The user can
select any other location.
Import Libraries
The user can import component data from third-party libraries into user libraries and databanks. After
loading, these libraries appear in the Reference Library branch of the library tree. The user cannot edit,
add or delete a reference library or any of its components.
TDM supports these third party databases:
 Library database files that are published by DIPP R, the Design Institute for Physical Properties.
These files can contain one or more components. These files have the extension .MDB.
 Thermodynamic data files that are published by DECHEMA, the Gesellschaft für Chemische
Technik und Biotechnologie. These files usually contain one component. These files have the
extension .IK C.
 Thermodynamic Dat a Engine files, also called ThermoML files, that follow the standard set by
IUPA C, the International Union of Pure and Applied Chemistry. Thes e files usually contain one
component. These files have the extension . XML.
Version 4.3 51
To import any third-party file, the user opens the file menu and selects the Import menu item, as shown
in Figure 37.
Figure 37 Import Menu
Importing PPDX Files

If you have thermodynamic data in a PPDX neutral data file, you can import this data into SimCent ral
TDM. The PPDX data exists as an .ikc file. When you import the data from this .ikc file, the software
creates the following:
 A corresponding .lib1 file in the %userprofile %\My Thermo Data folder.
The .lib1 file has the same name as the .ikc file. If an existing .lib1 file has the same name as the .ikc
file, you can choose to overwrit e that .lib1 file with the data in the .ikc file. You can immediately use
the data in this custom library in SimCentral Simulation Plat form.
 A detailed .rpt file in the same folder as the .ikc file.
The .rpt file contains detailed information on the data banks in the new .lib1 file and the exact data
that those data banks contain. You can open the .rpt file in any text editor, such as Notepad or
Notepad++.
Note: You can produce PPDX files from the DE THERM software produced and distributed by
DECHEMA, the Aspen Plus soft ware produced and distributed by AspenTec h, or the DDB soft ware
produced and distributed by DDBS T. The PPDX file format was developed by members of the IK-CAPE
Cons ortium and is currently maintained by DE CHEMA.
To import a PPDX file:

1. On the File menu, on the Import submenu, select Import PPDX. The Select the PPDX (.ikc) File
dialog box appears.
2. In the Directorie s pane, brows e to and select the folder that cont ains the .ikc file that you want to
import. The File s pane updates wit h the files in that folder.
3. In the Files pane, select the .ikc file that you want to import, and then click OK.
SimCent ral TDM creates a new custom library with the same name as the .ikc file. If this custom
library already exists, you can choose to overwrite the custom library with the data in the .ikc file.
52 Version 4.3
Import ThermoML Files

To import a ThermoML file, the us er selects the Import ThermoML item from the Import menu item.
TDM opens the Select the ThermoML (.xml) File window, as shown in Figure 40.
Figure 40 Select a ThermoML File
Version 4.3 53
After the user selects a file and clicks the OK button, the cont ents of the file appear in the ThermoML
user library. Each ThermoML file imported creates one databank in this library, as shown in Figure 41.
Figure 41 ThermoML File in the User Library
54 Version 4.3
If the newly-imported component is not complete, TDM opens the ThermoML Data Import window,
shown in Figure 42. The lower part of this window displays all the known properties of the component.
The upper part displays a grid that displays the identifying properties of the component.
Figure 42 ThermoML Data Import Window
If any of the identifying properties is missing, TDM displays that property's grid box in red. To enter the
required missing dat a, the user clicks the ellipsis button on the far right side of the grid. TDM opens the
Add User Component window, as shown in Figure 43.
Figure 43 Add User Component
Version 4.3 55
The user must give the alias, the name, the formula, or the CAS number of the new component if it lacks
any of these. Then the user clicks the OK button.
Import DIPPR Files

To import a DIPPR file, the user selects the Import DIPPR item from the Import menu. TDM opens the
Select the Library File window, as shown in Figure 44.
Figure 44 Select a DIPPR File
56 Version 4.3
After the user selects a file and clicks the OK button, the cont ents of the file appear in the DIPPR.lib
reference library. Each DIPP R file import ed creates one databank in this library, as shown in Figure 45.
Figure 45 DIPPR Files in the Reference Library
Import Databanks and Components

The user can import a databank into a user library and can import components to a databank in the user
library. This applies to both the components and databanks of both the Unary and Binary types.
However, TDM can import only components and databanks of type *.xml, not *.txt.
1. The user selects the library or a dat abank into which a databank or a component is to be imported.
2. From the Tool s menu, the user selects the Import menu item.
3. The user browses and selects the desired databanks or components to import, then clicks the Open
button.
4. If the user imports a dat abank, TDM displays the message shown in Figure 46.
Figure 46 Saving an Imported Databank
5. The user clicks the OK button after successfully importing the databank.
Version 4.3 57
Validate Input Specifications

When it creates a user library or modifies existing data, TDM indicates the validity of the data the user
enters.
Consider the example shown in Figure 47, where the user tried to modify the component data of a user
library.
Figure 47 Validate Input Specifications
Table 2 shows the color codes that TDM uses to validate the input data.
Table 2 Color Codes for Validating Input Data
Green The color green indicates that the value is system-supplied;

TDM displays it by default.
Blue The color blue indicates that the user-modified data is valid and
saved.
Yellow The color yellow indicates that the user-modified data is still
valid and saved, but that the user should change the input
value.
Red The color red indicates that the use r-modified data is invalid
input dat a. TDM displays an error message. The user must
enter valid data.
If any of the input data is invalid, so that it appears in red, and the us er tries to save the dat abank or
library, TDM displays an error message similar to that of Figure 48. The user can save a databank or
library only if no data field is colored red. The example in Figure 47 shows a blue item in the second
column and a red item in the fourth column.
Figure 48 Error Window
58 Version 4.3
Customize the Property Table

The user can customize the property data of pure components in a spreads heet format, using the
controls on the Custom tab. To customize property data:
1. The user clicks the Custom tab. TDM displays the Custom Property Table, as shown in Figure 49.
Figure 49 Customizing the Property Table
2. In the Custom Property Table grid, the user right-clicks on the component cell. TDM opens a menu
of property types (Fixed, Critical, Molecular Construction, Heat Formation and Other), eac h with
submenus of properties, as shown in Figure 50.
Figure 50 Assign One Custom Property
3. The user right-clicks on any property to assign it to the component.
Version 4.3 59
4. To assign more than one custom property at a time to a component, the user clicks the
Define Custom Property View button. TDM opens the Custom Property Definition dialog shown
in Figure 51.
Figure 51 Custom Property Definition
5. The user checks the checkboxes of the custom properties to assign to the component, and then
clicks the OK button.
60 Version 4.3
6. To reorder the component property data, the user drags and drops the property cells in the desired
order, as shown in Figure 52.
Figure 52 Reordering the Component Property Data
7. The user clicks the button to export the component data to an Excel spreadsheet on the hard
drive.
TDM App Log

TDM’s App Log utility offers the us er tracing and logging features to diagnose TDM runtime problems.
This is a diagnostics tool, with which the user can report a malfunction to SimCentral Support. The TDM
Diagnostics utility is installed when the user installs SimCentral, and no additional installation efforts are
necessary.
Whenever the user comes ac ross an error, TDM displays the dialog shown in Figure 53 before the actual
error pops up.
Figure 53 TDM Diagnostics Error
You can send the TDM Diagnostics file directly to SimCentral Support. The file is located in the
%userprofile%\Documents\SimSci\InstallationDiagnostics folder, and it has a filename of the form
SimCent ral_TDM_yyyy_mm_dd. For example, a TDM diagnostics file created on 04 November 2017 will
have the name SimCent ral_TDM_2017_11_04.
Version 4.3 61
C HAPTER 7
Property Synthesis
The Property Synthesis utility predicts a component’s functional properties, such as vapor pressure,
density, viscosity and others, based on the molecular structure for a wide range of temperatures.
In This Chapter
Open the Property Synthesis Utility ................................................................................................ 63
Print Results ................................................................................................................................. 68
Draw a Molecular Structure ........................................................................................................... 68
SMILES ....................................................................................................................................... 69
Info about Property ....................................................................................................................... 71
Select Units .................................................................................................................................. 71
Experimental Data and Calc ulation Options .................................................................................... 72
Component Property Mapping ....................................................................................................... 73
Open the Property Synthesis Utility

To use Property Synthesis, you must first create a User Library and add a new databank. The Property
Synthesis utility does not work on System Libraries and databanks.
There are three ways to open the Property Synthe si s window.
 Right -click the component in the Component Data window and select Property Synthe si s.
 Select the component, and then select the Tools menu and then Property Synthe si s from the
menu bar.
 Click the Property Synthe si s button on the Toolbar.
Version 4.3 63
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Property Synthesis
Figure 54 shows the Property Synthe si s window. If the component is a known component, its structure
appears in the Drawing Area on the right-hand side of the Property Synthe si s window.
Figure 54 Property Synthesis Window, Summary Tab
The Property Area on the left side has five tabs. The first tab summarizes the data and calculations from
the four estimation methods shown on the other tabs. These remaining four tabs all estimate the
properties of the component, each according to a different group-contribution estimation method:
Marrero and Gani (2001), Constantinou and Gani (1994), Joback and Reid (1987), and finally
Wilson and Jasperson (1996).
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Property Synthesis SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
Figure 55 shows the page of the Marrero and Gani method.
Figure 55 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. You ent er the CAS number, or retrieve it from a TDM database, and
retrieve the name from a TDM dat abas e.
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 t his value is available, you can enter it or retrieve it from an internal data base
 Relative error, in percentage of units - If the experimental value is available, TDM calculat es this
error as Rel. Error = Abs Error/Exp. Value*100
 Absolute error - If the ex perimental value is available, TDM calculates this error as: Abs. Error =
ABS(Exp. Value – Est. Value)
The next section lists the Secondary Properties, which are those that depend on both the molecular
structure and primary property values. TDM calculates secondary property values using as input data the
estimated primary property values or user-supplied values. The information offered for each secondary
property is the same as that offered for primary properties.
Version 4.3 65
Figure 56 shows the Functional Properties, which depend mainly on temperatures, but can also
depend on molecular structure, primary or secondary properties, or even other functional properties.
Figure 56 MG Tab, Functional Properties
Figure 57 shows the final section of the page, which lists the group description of the drawn chemical
structure according to the current active method.
Figure 57 MG Tab Group Properties
66 Version 4.3
The Summary page differs from the other pages in the way it displays the results. Figure 57 and Figure
58 show that the first section of the Summary page is similar to those of the other pages, but it also
shows the SMILES string of the drawn molecular structure.
The next section shows the best results for each property obtained from the different methods. The
criteria to select the best results are as follows:
 If the experimental value is available, Property Synthesis chooses the results by comparing the
relative errors obtained from each method and selecting the lowest one.
 Otherwise, the selected results are those calculated by the Marrero and Gani method. If this
method cannot provide an estimate for a given property, the utility uses the results from the
Constantinou and Gani method. If this does not give the estimate either, the selection goes to the
Joback and Reid method, and as a last resort, the utility uses the Wilson and Jasperson method.
The summary data can be lengthy, and you might have to scroll down to see all of it, as shown in Figure
58.
Figure 58 Property Synthesis Window, Summary Tab Scrolled
If a method cannot estimate results for a given component, the Property Synthesis utility displays the
error message shown in Figure 59.
Figure 59 Unable to Estimate
The complete references to the four property estimation methods are:

1. Marrero, J. and Gani R. (2001). Group-cont ribution based estimation of pure component properties.
Fluid Phase Equilibria 183-184, 183-208.
Version 4.3 67
2. Constantinou, L. and Gani, R. (1994). New Group-Contribution Method for the Estimation of
Properties of Pure Compounds. AIChE. J., 10, 1697-1710
3. Joback, K. G. and Reid, R. C. (1987). Estimation of Pure-Component Properties from Group
Cont ributions. Chem. Engng. Commun., 57, 233-243
4. Wilson, G. M. and Jasperson L. V. - Critical Constants Tc, Pc - Estimation Based on Zero, First,
Second-Order Methods. AIChE Meeting, New Orleans, LA, 1996.
Print Results
You can click the Print Results button in the lower right corner to open the Print/ Export screen, as
shown in Figure 60.
Figure 60 Print/Export Screen
On this screen, you can click the Save to Word File Format button to save the results to a file, or click
the Print button to send the results to a printer.
Draw a Molecular Structure

o draw a molecular structure, you can choose any of the drawing tools shown on the t oolbar in Figure 61.
Figure 61 Tools for Drawing Molecular Structures
This example starts when you click the aromatic ring button on the toolbar.
68 Version 4.3
Select the aromatic ring and double-click the connection

circle
For this structure, note the properties in the property area
To add the atom type on the connecting bond, right-click the

connection circle and then select the atom type
SMILES
The Property Synthesis utility can use a molecule’s SMILES description to draw the molec ular structure.
You right-click in the drawing area, select Import, and then select SMILES.
Figure 62 Importing a SMILES Description
Version 4.3 69
The utility opens the window shown in Figure 63, into which you write or paste the SMILES description.
When you click the OK button, Property Synthesis draws the molecule and shows the calculat ed
properties.
Figure 63 Enter a SMILES Description
If you enter a SMILES string that is not valid, or that contains a molecule that the Property Synthesis
utility does not support, the Property Synthesis utility displays the error message shown in Figure 64.
Figure 64 Invalid SMILES String
70 Version 4.3
Info about Property

In the Summary window, you can double-click on any property in the Property Area to open the Info
about Property window, as shown in Figure 65. This window displays the information about the given
property.
Figure 65 Property Information
At the bottom of the window is the Go to Input Data button, which you can click to open the
Experimental Data and Calculation Options window.
Select Units
Click the Select Units button at the bottom of the drawing area. The Property Synthesis utility opens the
Select Units window, as shown in Figure 66.
Version 4.3 71
Figure 66 Select Units
Click on a property in the Properties list, then click on a unit of measure in the Uni ts list. When all the
desired units of measure are correct, click the OK button. The Property Synthesis utility uses the
selected units of measure to display the information in the Summary report and the estimation method
tabs.
Experimental Data and Calculation Options

In the Experimental Data and Calculation Options window, shown in Figure 67, you can enter the
experimental values for all the primary and secondary properties that the Property Synthesis utility
estimates. Primary and secondary properties are specific to each method.
Figure 67 Property Synthesis Input Data Window
Property Synthesis uses the experimental values in the Experimental Data and Calculation Options
window to compare relative errors of the four methods. The met hod that comes closest to the
experimental value for each property is the method the program selects as best suited for that specific
property. The utility normally passes back to TDM only the predicted values for eac h property. However,
If you select 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 you to specify the temperatures at which the functional
properties are calculated. The Re set button clears all values.
The Use Exp. Values checkbox, when checked, sends the experimental values as input data to the
different estimation methods implemented in Property Synthesis. The experimental values serve to
estimate the non-primary properties, and the utility overwrites the real data.
72 Version 4.3
When you finish ent ering experimental dat a and click the OK button, the Experimental Data and
Calculation Options window closes and you ret urn to the Property Synthe si s window.
Component Property Mapping

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

 Critical Temperature (Tc)
 Critical pressure (Pc)
 Critical Volume (Vc)
 Critical Compressibility factor (Zc)
 Gibb’s free energy formation
 Heat of Formation
 Heat of Fusion
 Molecular Weight (MW)
 Normal Melting Point (NMP)
 Normal Boiling Point (NBP)
 Acentric Factor (ω)
 Chemical Abstract Number (CAS number)
 Solubility Parameter
 Dipole Moment
Temperature-Dependent Properties
Table 14 shows the temperature dependent property data from Property Synthesis and the correlation
numbers that map the properties into TDM:
Table 14 Temperature-Dependent Property Correlation Data
Temperature-Dependent Property Mapped TDM Correlation Number
Liquid Density 16
Thermal Conductivity 4
Liquid Viscosity 20
Ideal Gas Heat capacity 1
Heat of Vaporization 53
Liquid Enthalpy 54
Version 4.3 73
Fill from Structure

You can creat e a new component, as in Figure 68, and have TDM calculate the component's properties
using UNIFAC structures.
Figure 68 Create New Component
Figure 69 shows the user entering information for the new component. TDM assigns the SIMSCI ID.
Figure 69 New Component with No Formula or CAS Number
If you do not know the CAS number, you can leave this field blank. TDM does not allow the FORMULA
field to be blank, so you can enter just the letter x.
Figure 70 shows two new components, once created from scratch, and the other created as a copy of
Acetic Acid, then given its own name. The one created from scratch has no formula, and the other has
the same formula as Acetic Acid.
Figure 70 Two New Components
You select the checkboxes for both the new components to select them, and then select the Ba sic tab on
the right side of the window.
Figure 71 Basic Properties of the New Components
Version 4.3 75
SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide Fill from Structure
In Figure 71, the grid in the Ba sic tab shows that the first new component has no properties defined. The
second new component has the same defined properties as Acetic Acid, the component on which it was
based.
The TempDep tab, as shown in Figure 72, displays the temperature -dependent properties for the
selected component, which in this case is the new component that has no properties defined. You can
select any of the properties on this tab, and they will all show values of zero.
Figure 72 Temperature-Dependent Properties of a New Component
76 Version 4.3
Fill from Structure SimSci™ SimCentral™ Simulation Platform Thermo Data Manager User Guide
Figure 73 shows the Ba sic Properties on the Fixed tab. Again, the completely new component has
values of zero for all properties, and the new component based on the existing component Acetic Acid
has the properties of that existing component.
Figure 73 Fixed Basic Properties of New Components
Figure 74 shows the Critical Properties on the Fixed tab.
Figure 74 Fixed Critical Properties of New Components
Version 4.3 77
Figure 75 shows the Molecular Constants on the Fixed tab.
Figure 75 Fixed Molecular Constants of New Components
Figure 76 shows the Fixed Heat and Energy Data on the Fixed tab.
Figure 76 Fixed Heat and Energy Data of New Components
Figure 77 shows some of the Mi scellaneous Propertie s on the Fixed tab.
Figure 77 Fixed Miscellaneous Properties of New Components
78 Version 4.3
Figure 78 shows more of the Mi scellaneous Propertie s on the Fixed tab.
Figure 78 More Fixed Miscellaneous Properties of New Components
To build the molecule of the new component, you select the UNIFAC tab, as shown in Figure 79. The
Category drop-down list offers several categories of molecular structures, and the Group drop-down list
shows the individual types. The category names and group numbers mostly conform to the UNIFA C
standard, with a few additional items developed by SimSci. The Structure field shows a representation
of the molecular structure.
Figure 79 shows the user selecting Amide group 421 to insert into the new component. When you click
the Insert Group button, the structure appears in the lower grid.
Figure 79 UNIFAC Tab Selecting an Amide Group
Version 4.3 79
Figure 80 shows the grid after you select and ins ert Amide group 421, seven copies of Naphthene group
1001, and Acid group 100. To insert more than one copy of a given group, you click the Insert Group
button once, then click the up and down arrows in the Group Count column of the grid.
Figure 80 UNIFAC Tab Selecting Several Groups
After selecting all the groups and the quantities of each group that will form the structure of the new
component, you click the Fill from Structure button.
80 Version 4.3
To verify that TDM calculated the properties of the new component, you can select the TempDep tab
again. Figure 81 shows that the properties of the new component now have values, where Figure 72
showed them empty.
Figure 81 TempDep Properties After Filling from Structure
Version 4.3 81
Figure 82 shows some of the miscellaneous properties of the new component, compared to Figure 77,
which shows the properties without values.
Figure 82 Miscellaneous Properties After Filling from Structure
Figure 83 shows some of the critical properties of the new component, compared to Figure 74, which
shows the properties wit hout values.
Figure 83 Critical Properties After Filling from Structure
82 Version 4.3
When you select the other new component, the one creat ed from an existing component, the UNIFAC
tab shows the structure of the original component already loaded into the grid, as shown in Figure 84.
Figure 84 Structure of Component Created from Existing Component
Figure 85 shows the grid after you select and insert Aromatic group 1223 and three copies of Ketone
group 1322. To insert more than one copy of a given group, click the Insert Group button onc e, then
click the up and down arrows in the Group Count column of the grid.
Figure 85 Add Molecular Structures to a New Component
Version 4.3 83
After you click the Fill from Structure button, TDM calculates the properties that are not already
calculated. Figure 86 shows that TDM calculated the Rackett property for the new component, even
though Figure 82 shows that this component did not have the Rackett property defined before.
Figure 86 Fixed Properties Calculated from Structure
TDM does not change the other properties to match the new molec ular structure, but rather keeps the
existing values. To have the Fill from Structure function recalculate any of the existing properties, you
must clear the properties in the grids before clicking the Fill from Structure button.
84 Version 4.3
Glossary
Checked Components are components checked in the component viewer. The data for all the checked
components appears in the Property form. The user can check more than one component. The user can
view and modify the dat a for checked components.
Databanks are a collection of components for which all necessary data are available, either by TDM or
by the user.
Data Types The dat a types are a collection of different databank types. There are two data types
available - Unary and Binary.
Databank Types A databank type is useful in predicting or estimating property data for the components.
For example, a pure component databank type of Unary data type predicts the physical and temperat ure
dependent properties of the component.
The other data types are us eful in predicting the liquid densities, liquid activity coefficients and equation
of states of the components.
Libraries A collection of databanks. The libraries can be either system or user libraries. TDM native
libraries include the SimSci databank (SIMS CI), the Process databank (P ROCESS), and the Electrolyte
databank (OLILIB).
Primary File/Library A primary library is the reference library, which TDM refers for component names
and properties. Only a system library can be set as a Primary File.
Selected Component A component selected in the component viewer. A selected component is
highlighted. The data for the selected c omponent appears in the Property form. The user c an select only
one component at a time, and can view the data only for a selected component.
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SimCentral TDM User Guide

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SimSci™

SimCentral™ Simulation Platform

Thermo Data Manager User Guide

Chapter 1 User Interface ...................................................................................................... 9

Chapter 2 TDM Basics ........................................................................................................ 13

Chapter 3 Data Organization ............................................................................................. 17

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

Chapter 6 Advanced Topics ............................................................................................... 49

TDM App Log ......................................................................................................................... 61

Chapter 7 Property Synthesis ............................................................................................ 63

Fill from Structure ................................................................................................................... 75

Introduction to Thermo Data Manager

About This Manual

Who Should Use TDM?

Color Status Indication

Red Data or action is required

Figure 1 TDM Graphical User Interface

Pure Component Databanks

Opening SimCentral TDM

The SimCentral TDM UI appears.

Open a Saved User Library

Figure 2 Opening an Existing Library

3. Select the desired library, and then click OK.

Figure 3 Databank Information in a Library

Figure 4 Right-Click Menu

3. The Library closes.

Unary Databank Type

Alpha Databank Type

Managing Alpha Formulations for Components

Form Equation Reference

 Tr   1  C1 1  Tr0.5  

 Tr   C1  C2 1  TrC  

07  2C1  Alternative for form (04)

 Tr   1  C1 1  Tr0.5   C2 1  Tr0.5   C3 1  Tr0.5  

 Tr   1  C1 1  Tr0.5   C2 1  Tr  0.7  Tr  

 Tr   exp C1 1  Tr   C2 1  Tr0.5  

  0  Tr0.201158 exp 0.141590 1  Tr2.29528 

 1  Tr0.660145 exp 0.500315 1  Tr2.63165 

Form Equation Reference

  0  Tr0.171813 exp 0.125283 1  Tr1.77634 

 1  Tr0.607352 exp 0.511610 1  Tr2.20517 

For all alpha formulations:

COSTALD Databank Type

Rackett Databank Type

Binary Databank Type

Interaction Parameters for Equations of State

Interaction Parameters for Liquid Activity Coefficient Models

Interaction Parameters for Azeotropes

Interaction Parameters for Henry’s Law

Units of Measure Considerations for Henry's Law

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

ln H ij ,kPa   C1, Bank 

P 1 6.89476 101.325 98.0665 100 0.1 0.0001 3.38639

P 1000 0.001 0.001 0.0478803 0.13332237 0.24884327 0.00979698 2.98611

Original UOM Ci,Bank

Create a User Library

Add a New Databank to a User Library

Figure 5 User Library Right-Click Menu

Figure 6a Databank Window – Single Bank

Figure 6b Databank Window – Multiple Bank

Delete a Databank from a User Library

Figure 7 Deleting a Databank

Component Names and Color Codes

Add a Known Component to a Unary Databank

Figure 8 Work with Databanks

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

Figure 9 Add Known Component

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