1. Computer Aided Modeling Tool - ModDev Rafiqul Gani CAPEC Department of Chemical Engineering, Technical University of Denmark, DK-2800 Lyngby, Denmark. C A P E C

2. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 2 Purpose of ModDev Derive the model equations Analyze model equations Implement the model equations and integrate them to an existing simulator A computer aided system assists the user in performing the above tasks

3. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 3 Modelling Steps Decomposition, creation, aggregation * Balance Equations *Constraint Equations *Constitutive Equations

4. 4 Model Objects (Building Blocks)

5. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 5 Process-Model Relation Each process building block is represented by a set of control shells (with defined boundaries) and connections AccumulationIn Out Control Shell Stream

6. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 6 Model Generation Each control shell & connection is associated to a set of model (fundamental) building blocks Each model building block is either represented by a Reference Model or a generic (Created Model) building block Model equations available in the knowledge base Model equations not available in the knowledge base

7. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 7 Control shells To model the various type of processes, the control shell must be defined such that the partial gradients (with respect to T, P and f I ) within the boundaries are either: Negligible Incorporated in an interface or overall flux model Dependent on some product specification (design)

9. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 9 Integrated Computer Aided System - ICAS ICAS is a collection of tools which have been integrated to solve various CAPE problems in an integrated manner ModDev is a toolbox within ICAS

10. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 10 Balance Equations Constraint Equations Constitutive relations Linearization Reduction Identification MANAGER Model EquationsAdaptation AE / ODE / DAE PDE LP / NLP MILP / MINLP Solvers Degrees of Freedom Index / Sparse Pattern Partitioning / Ordering Analysis Flowsheet Components / Reactions Units of Measure Constitutive Models What to Solve Method of Solution Set/Initialize Variables Output (Detail/Form) PROBLEM DEFINITION ADD TO THE SYSTEM TOOL BOXES ICAS DATABANKS New Models (Model Generation) New Components (Property Prediction) New Reactions Property Solvent/Fluid Equipment Flowsheet Control Phase Diagrams Design / Synthesis Thermodynamic Energy Environmental Control Analysis INFORMATION STORAGE RHS for the units that are solved together RHS X SIMULATOR Expert System Parameter Estimation Thermo-model Kinetic Model

11. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 11 Model Generation with ModDev Draw Objects Describe Objects Screen equations Analyze/Modify model equations Translate model equations into a language that is integrated to the numerical routines

12. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 12 Tools & options in ModDev (ModGen)

13. 13 Tools & options in ModDev (ModGen)

14. 14 Tools & options in ModDev (ModGen)

15. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 15 Tools & options in ModDev (ModGen)

16. 16 Tools & options in ModDev (ModGen)

17. Example - Steady state flash - I SHELL OBJECT Name: flash Assumed phase condition: Calculate (VL) Equilibrium model: 0= f 2i / ft 2 - K flash * f 3i /ft 3i, @KEQ(T flash, P flash, f 2[], f 3[], #K flash ) STREAM CONNECTION OBJECT Name: 3 Models for quantities: Energy (enthalpy): H 3 =@FUNC_E(2,f 3[],T 3,P 3 ) Models for the “from”-connection: (equilibrium) Energy connection: T 3 =T flash Momentum connection: P 3 =P flash SHELL CONNECTION OBJECT Name: heater Connection models: Energy connection: Q heater =Q flash

18. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 18 Example - Steady state flash - II

19. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 19 Example - Steady state flash - III

20. EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 1999 20 Tutorial Exercises Part-I: Model generation (steady state tank mixer, dynamic tank mixer, CSTR with different kinetics) Part-II: Model analysis & translation (for each generated model check degrees of freedom, incidence matrix, generate code, …..)