Modeling and Simulation in Polymer Reaction Engineering

Klaus-Dieter Hungenberg has been Vice President Polymer Reaction Engineering at BASF SE until his retirement in 2013. In 2012 he received an Honorary Professorship at the University of Paderborn. He is (co-)author of more than 100 scientific articles and patents. Michael Wulkow founded the company Computing in Technology (CiT) in 1992 and since then has been involved in projects, research and numerous publications on the modeling and numerical treatment of processes in technical chemistry, biology, particle technology and pharmacokinetics.

Preface

INTRODUCTION
Special Features of Polymers
Structures in Polymers and their Influence on Processing and Application Properties
Some Analytical Methods for Model Validation
Description of Polymer Properties

POLYMER REACTIONS
Module Concept
Rate Coefficients in Polymerization Reactions
Building Macromolecules
Only Chain Forming Reactions Take Place, Step Growth Polymerization
Chain Growth Polymerization - Initiation Required
Copolymerization
Non-Linear Polymerization
List of Modules

REACTORS FOR POLYMERIZATION PROCESSES
Introduction
Well-Mixed (Ideal) Batch Reactor (BR)
Semi-Batch Reactor (Semi-BR)
The Continuous Stirred Tank Reactor (CSTR)
Tubular Reactors
Non-Ideal Reactor Models with Partial Backmixing

PHASES AND PHASE TRANSITIONS
Treatment of Volumes and Concentrations
Phase Transfer Modules
Multi-Phase Polymerization Systems

NUMERICAL METHODS
Introduction
Ordinary Differential Equations
Countable Systems of Ordinary Differential Equations - CODEs
Estimating the Numerical Error
Monte-Carlo Methods
The Modeling Cycle: Dealing with Different Errors

PARAMETER ESTIMATION
Introduction: Forward and Inverse Problems
General Theory
Correlated Parameters
Example: Parameter Dependencies and Conditions

STYRENE BUTADIENE COPOLYMERS
Model Description
Components of the Model
Reaction Modules
Exemplary Simulations
Exemplification of the Modeling Cycle for the Styrene-Butadiene Example

APPENDIX: Nomenclature