Modeling and Simulation in Polymer Reaction Engineering
A Modular Approach
1. Edition April 2018
320 Pages, Hardcover
11 tables
Practical Approach Book
Short Description
Introducing a modular approach to modeling polymerization reactions, this book is enabling practitioners to set up their own models for simulation tools like Predici®, C++, MatLab® or others. A highly useful reference for polymer engineers and researchers alike.
Further versions
Introducing a unique, modular approach to modeling polymerization reactions, this useful book will enable practitioners - chemists and engineers alike - to set up and structure their own models for simulation software like Predici®, C++, MatLab® or others. The generic modules are exemplified for concrete situations for various reactor types and reaction mechanisms and allow readers to quickly find their own point of interest - a highly useful information source for polymer engineers and researchers in industry and academia.
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
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.
