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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

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

4 Model Objects (Building Blocks)

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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)

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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

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

13 Tools & options in ModDev (ModGen)

14 Tools & options in ModDev (ModGen)

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

16 Tools & options in ModDev (ModGen)

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 flash, P flash, f 2[], f 3[], #K flash ) STREAM CONNECTION OBJECT Name: 3 Models for quantities: Energy (enthalpy): H 3 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

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

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

EURECHA Workshop on Computer Aided Modeling, Vezsprem, Hungary, June 3-4, 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, …..)