SS TSS-03 Important Thermodynamic Considerations for Predicting Pure Component Properties

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2 SS TSS-03 Important Thermodynamic Considerations for Predicting Pure Component Properties / #SoftwareRevolution John Cunningham NA Technical Support /InvensysVideos /InvensysOpsMgmt /Group/SimSci 2013 Invensys. All Rights Reserved. The names, logos, and taglines identifying the products and services of Invensys are proprietary marks of Invensys or its subsidiaries. All third party trademarks and service marks are the proprietary marks of their respective owners.

3 Adding New Component Property Data: Some Nomenclature All Pure and Mixture Property data are stored in a system Library containing multiple Databanks consisting of either unary or binary parameters The current system PRO/II Libraries default installation is in the file: C:\SIMSCI\TDM\CFG\Data\EDLIB_PROII_9.2.lb1 Contents can be reviewed using the THERMODYNAMIC DATA MANAGER (TDM) which is called from either PRO/II or other SimSci Products We will talk about creating and filling your own user *.LB1 library files with a pure component databank today Slide 3

4 Adding New Component Property Data Slide 4

5 Why Add a New Component? SimSci system libraries contain data for components Characterization methods provide physical property data for Assays and petroleum components (hydrocarbons) Occasionally with feedstock changes or new processes it becomes necessary to develop properties for a new defined or library component, that can be stored in a user library for use by multiple runs/users. Slide 5

6 Adding New Components Two Approaches: Use Thermo Data Manager (TDM) to Create and fill a library which allows all SimSci Products and all corporate users to access the same information, add defined components to a pure component databank in this user library Alternatively, add a component to a single PRO/II simulation for a single use Slide 6

7 Adding New Components: Necessary Property Data Sufficient Property Data must be provided to make the component Simulator Ready Data must be sufficient to meet the requirements of the Thermodynamic/Transport Properties selected for use within the simulation Simulator input data checking must be satisfied Slide 7

8 Adding New Components: Necessary Property Data Sources Measured Property Data Estimated from correlations; structural groups, QSPRs or QSARs, a priori methods Estimated from family plots Slide 8

9 Property Interconnectivity Slide 9

10 Adding New Components: Data Sources Readily Available Sources for Component Data Copy, then modify, a base component from system Library External Sources AIChE DIPPR Project 801: Simulator Ready Data October Components in Sponsor Database Dechema/DDbst: Full/Partial Data Available NIST: TDE 103b: Full/Partial Data Available Corporate Bulletins Published Data Collections, articles and Handbooks Slide 10

11 Adding New Components: Data Sources Further alternatives and property checking methodologies: You can estimate component properties using the PROPRED option of TDM PROPRED has multiple estimation methods for each property, as well as a best set Use limited data (i.e. NBP, SpGr) to improve estimated vapor pressures or densities Use Family plots to confirm estimation method selected Slide 11

12 Adding a new component: Procedure Create User Library Add Pure Component User Databank Add Components to User Databank Move library into the SimSci application Current Search Order New component now available for use in a Simulation Slide 12

13 TDM SimSci databanks are full of information that cannot be changed but can be used to create user databanks that can be changed permanently not just for simulation Slide 13

14 The Simplest Approach to a new Component Get a DIPPR license, or become a DIPPR Project 801 Sponsor (SimSci is working on a distributor agreement) Slide 14

15 Copy Component from DIPPR 801 Use of measured and estimated data Slide 15

16 Using Estimated Properties Using PRO/II or TDM (PROPRED) Slide 16

17 Use PROPRED to create components (these will be estimated properties) Lets add: 3-METHOXYISOPROPYLAMINE With the following Structure: It s SMILES formula: COCC(N)C SMILES is widely used as a general-purpose chemical nomenclature and data exchange format. Slide 17

18 Use PROPRED to create components Slide 18

19 Lets add a New Heat Transfer Fluid (from manual, unknown but probably measured) Therminol 72 from Solutia Mixture of synthetic aromatics diphenyl ether terphenyl biphenyl phenanthrene other ,0 % 32,0 % 16,0 % 3,0 % 4.0 % MW 190 Daltons NBP 271 C Density@15 C 1084 Kg/m3 Some aromatics with similar properties: 1-n-BUTYLNAPHTHALENE n-octylbenzene Slide 19

20 T72 Fixed and T Dependent Properties Slide 20

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22 What data will we need? Depends on our Thermo Selection s input Checking! Accurate reproduction of VP and Liq. Cp or Enthalpy is important The Ideal (Raoult s Law) Method will use those important Bulletin Properties Transport properties are needed for some unit operations Slide 22

23 T72 Fixed and T Dependent Properties Slide 23

24 Adding a component to a User Library via TDM Can be Shared Multiple property generator methods in PROPRED. Data Security Component Structure needed for property prediction Slide 24

25 Adding a component Slide 25

26 First Add Fixed Properties Slide 26

27 Next: Temperature Dependent Properties Note T in C, can cause singularities, use absolute T where possible Refit data if appropriate equation not available Slide 27

28 Multiple Approaches for T Dependent Properties Liquid Density Added Unchanged from Bulletin: Slide 28

29 Multiple Approaches for T Dependent Properties Liquid Heat Capacity Integrated to get Liquid Enthalpy: Slide 29

30 Multiple Approaches for T Dependent Properties Vapor Pressure Regressed from Tabular data: Slide 30

31 Multiple Approaches for T Dependent Properties Vapor Pressure Regressed from Tabular data: Slide 31

32 Multiple Approaches for T Dependent Properties Vapor Pressure Regressed from Tabular data: Phase Envelope Curve for 'Therminol 72' Pressure, kpa 1000 Full Envelope 100 Cricondentherm Bull VP Temperature, C Slide

33 Multiple Approaches for T Dependent Properties Heat of Vaporization copied from Similar component: Slide 33

34 Make the Library Available to PRO/II Slide 34

35 Adding a component to a single PRO/II Simulation file Can be Shared Single property generator method. (Joback) No Data Security Component Structure Necessary Slide 35

36 First Add Fixed Properties Slide 36

37 Next: Temperature Dependent Properties Note T in C, can cause singularities, use absolute T where possible Refit data if appropriate equation not available Slide 37

38 Multiple Approaches for T Dependent Properties Liquid Density Added Unchanged from Bulletin: Slide 38

39 Multiple Approaches for T Dependent Properties Liquid Heat Capacity Integrated to get Liquid Enthalpy: Slide 39

40 Multiple Approaches for T Dependent Properties Vapor Pressure Regressed from Tabular data: Slide 40

41 Multiple Approaches for T Dependent Properties Vapor Pressure Regressed from Tabular data: Slide 41

42 Multiple Approaches for T Dependent Properties Heat of Vaporization copied from Similar component: Slide 42

43 Once your new component has been added! Additional needed properties: For a Heat Transfer Fluid like T72 which is used as a pure fluid: Any missing Transport Properties Components for use in mixtures: Interaction parameters for the appropriate Thermo Method Slide 43

44 Conclusion User Libraries provide capabilities to model nearly all components Properties can be measured, found in literature, estimated or calculated User Libraries can be shared or protected Components can also be added to a single run Slide 44

45 Thank You, Questions? Contact Information: NA Tech Support Number: 1 (800) SIMSCI1 or john.cunningham@invensys.com 2013 Invensys. All Rights Reserved. The names, logos, and taglines identifying the products and services of Invensys are proprietary marks of Invensys or its subsidiaries. All third party trademarks and service marks are the proprietary marks of their respective owners.

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