A phenomena-based modeling laboratory for synthesis, modeling and analysis in chemical engineering

Jerry Bieszczad Ph.D. Thesis

The research concepts behind MODEL.LA are described in Jerry Bieszczad's Ph.D. thesis (Department of Chemical Engineering, Masssachusetts Institute of Technology, February 2000). This thesis also describes the architecture of the MODEL.LA Modeling Laboratory and provides several phenomena-based modeling examples that illustrate its use.

The entire thesis (in PDF form) may be downloaded here.

Alternatively, individual sections may be downloaded from the following table of contents:

A Framework for the Language and Logic of Computer-Aided Phenomena-Based Process Modeling

by

Jerry Bieszczad

© 2000 Massachusetts Institute of Technology

All rights reserved.

• Title Page
• Acknowledgements
• Table of Contents
• List of Figures
• List of Tables
• Chapter 1 Introduction
  • 1.1 Chemical Process Modeling Needs in Engineering Practice
  • 1.2 Chemical Process Modeling Needs in Undergraduate Education
  • 1.3 Potential Role of the Computer in Process Modeling
  • 1.4 Existing Computer-Aided Process Modeling Tools
    • 1.4.1 Sequential Modular Flowsheet Simulators
    • 1.4.2 Programming Languages
    • 1.4.3 Spreadsheets
    • 1.4.4 Equation-Based Process Modeling Tools
    • 1.4.5 Summary of Existing Computer-Aided Process Modeling Tools
  • 1.5 Physicochemical Phenomena-Based Process Modeling
    • 1.5.1 Proposed Phenomena-Based Modeling Approaches
    • 1.5.2 Summary of Proposed Phenomena-Based Modeling Approaches
      
  • 1.6 Research Objectives
  • 1.6.1 Development of a Formalized Phenomena-Based Modeling Language
  • 1.6.2 Systematization of Modeling Activity through Modeling Logic
  • 1.6.3 Implementation and Evaluation of Modeling Language and Logic through a Computer-Aided Modeling Environment
  • 1.7 Thesis Outline
• Chapter 2 Requirements for High-Level Process Modeling
  • 2.1 Requirements for the Representation of Process Models
    • 2.1.1 Declarative Model Representation
    • 2.1.2 Chemical Engineering Science Basis of Models
    • 2.1.3 Explicit Documentation of Assumptions
    • 2.1.4 Hierarchical Nature of Models
    • 2.1.5 Contextual Nature of Models
  • 2.2 Requirements for Systematization of the Process Modeling Activity
    • 2.2.1 Procedural Nature of Modeling Activity
    • 2.2.2 Contextual Nature of Modeling Activity
    • 2.2.3 Science and Art of Modeling
    • 2.2.4 Documentation of Modeling Activity
  • 2.3 Implementation of High-Level Computer-Aided Modeling Support
    • 2.3.1 Phenomena-Based Modeling Language
    • 2.3.2 Modeling Logic
    • 2.3.3 Computer-Aided Modeling Environment
• Chapter 3 Modeling Language Framework
  • 3.1 Formal Modeling Language Representation
  • 3.2 Hierarchy of Model Equations
  • 3.3 Phenomena-Based Model Characterization
    • 3.3.1 Structural Characterization
    • 3.3.2 Chemical Characterization
    • 3.3.3 Derivation Context
  • 3.4 Characterization of Modeling Elements
    • 3.4.1 Modeled-Unit Characterization
    • 3.4.2 Flux Characterization
    • 3.4.3 Material-Content Characterization
    • 3.4.4 Phase Characterization
    • 3.4.5 Chemical Species Characterization
    • 3.4.6 Chemical Reaction Characterization
  • 3.5 Semantic Relationships
  • 3.6 Model Digraph
  • 3.7 Model Derivation Tree
  • 3.8 Complete Context-Free Grammar Description
• Chapter 4 Modeling Logic Framework
  • 4.1 Computational Logic
  • 4.2 Formal Description of Modeling Logic Operators
    • 4.2.1 Modeling Logic Operators
    • 4.2.2 Elementary Graph Operators
  • 4.3 Model Analysis Operators
    • 4.3.1 Modeling Element Identification
    • 4.3.2 Hierarchical Structure
    • 4.3.3 Topological Structure
    • 4.3.4 Material Characterization
    • 4.3.5 Chemical Content
    • 4.3.6 Mechanistic Characterization
  • 4.4 Model Construction Operators
    • 4.4.1 Modeling Elements
    • 4.4.2 Topological Characterization
    • 4.4.3 Chemical Content
    • 4.4.4 Hierarchical Characterization
    • 4.4.5 Material Characterization
    • 4.4.6 Mechanistic Characterization
    • 4.4.7 Behavioral Characterization
  • 4.5 Model Consistency Operators
    • 4.5.1 Hierarchical Consistency
    • 4.5.2 Material Characterization Consistency
    • 4.5.3 Species Topology Rules
  • 4.6 Model Completeness Operators
  • 4.7 Model Derivation Operators
    • 4.7.1 Chemical Species Conservation Equation Derivation
    • 4.7.2 Energy Conservation Equation Derivation
    • 4.7.3 Chemical Reaction Rate Equation Derivation
    • 4.7.4 Material-Content Characterization Equation Derivation
    • 4.7.5 Phase Characterization Equation Derivation
    • 4.7.6 Mechanistic Characterization Equation Derivation
    • 4.7.7 Thermodynamic and Physical Properties of Phases Equation Derivation
    • 4.7.8 Thermodynamic and Physical Properties of Fluxes Equation Derivation
  • 4.8 Model Explanation
  • 4.9 Extensions to Modeling Logic Operators
  • 4.10 Supervisory Logic Operators
• Chapter 5 The MODEL.LA Modeling Environment
  • 5.1 Software Structure
  • 5.2 Model Generator
    • 5.2.1 Topological Structure
    • 5.2.2 Hierarchical Structure
    • 5.2.3 Chemical Characterization
    • 5.2.4 Phenomena-Based Mechanistic Characterization
    • 5.2.5 Phenomena-Based Model Summary
    • 5.2.6 Mathematical Model Derivation
  • 5.3 Properties Manager
    • 5.3.1 Pure Species Properties
    • 5.3.2 Binary Interaction Parameters
    • 5.3.3 Material Behavior Analysis
  • 5.4 Operations Manager
    • 5.4.1 User Equations
    • 5.4.2 Process Controllers
    • 5.4.3 External Models
    • 5.4.4 Operational Schedules
  • 5.5 Numerical Engine
    • 5.5.1 Display of Model Equations
    • 5.5.2 Design Variable Specification
    • 5.5.3 Index Analysis
    • 5.5.4 Initial Conditions
    • 5.5.5 Initial Guess Specification
    • 5.5.6 Solution of Model Equations
    • 5.5.7 DAE Systems Numerical Solution Methods
    • 5.5.8 IPDAE Systems Numerical Solution Methods
    • 5.5.9 Display of Numerical Results
  • 5.6 Summary of MODEL.LA Modeling Environment
• Chapter 6 Software Design of the MODEL.LA Modeling Environment
  • 6.1 The Object Modeling Technique
  • 6.2 MODEL.LA Modeling Element Object Models
  • 6.3 MODEL.LA Modeling Environment Object Models
  • 6.4 Functional Model of the MODEL.LA Modeling Environment
  • 6.5 Summary of MODEL.LA Modeling Environment Software Design
• Chapter 7 Phenomena-Based Modeling Examples
  • 7.1 HDA Plant
  • 7.2 Acetic Anhydride Plant
  • 7.3 Dynamic Distillation Column Example
  • 7.4 1-D Spatially Distributed Reaction and Separation Processes
  • 7.5 2-D Tubular Reactor
  • 7.6 Summary of Model Examples
• Chapter 8 Conclusions and Recommendations
  • 8.1 Research Contributions
    • 8.1.1 Phenomena-Based Modeling Language
    • 8.1.2 Formalized Modeling Logic
    • 8.1.3 Computer-Aided Modeling Environment
  • 8.2 Potential Impact on Modeling in Engineering Practice
  • 8.3 Potential Impact on Undergraduate Chemical Engineering Education
    • 8.3.1 Structuring of Modeling Activities
    • 8.3.2 Classroom Deployment of MODEL.LA
    • 8.3.3 Pedagogical Use of MODEL.LA
    • 8.3.4 Unique Impact on Undergraduate Education
  • 8.4 Directions for Future Research
    • 8.4.1 Phenomena-Based Modeling Language Extensions
    • 8.4.2 Integration with Molecular Modeling Tools
    • 8.4.3 Implementation of Supervisory Logic
    • 8.4.4 Standardization and Integration with External Modeling Tools
  • 8.5 Conclusions
• Bibliography
• Appendix A MODEL.LA Context-Free Grammar
• Appendix B Properties Manager
• Appendix C Operational Schedules
• Appendix D Jacketed-CSTR Model Equations
• Appendix E 2-D Spatially Distributed Tubular Reactor Model Equations