Modeling and Simulation of Polymer Reaction Engineering. A Modular Approach

  • ID: 4380005
  • Book
  • 320 Pages
  • John Wiley and Sons Ltd
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Introducing a unique, modular approach to modeling polymerization reactions, this practical book presents examples that are readily applicable in Predici®, C++, MatLab and others. In addition, numerous real–life problems taken from various reactor types and reaction mechanisms allow readers to quickly find their own point of interest.

A highly useful information source for polymer engineers and researchers in industry and academia.
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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
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Professor Hungenberg was Vice President Polymer Reaction Engineering at the BASF company until his retirement in 2013. In 2012 Hungenberg received a Honorary Professorship at the University of Paderborn.He is (co–)author of about 100 scientific articles and patents.

Michael Wulkow is founder of the company Computing in Technology (CiT) in 1992 and since then is involved in projects on the modelling and numerical treatment of processes in technical chemistry, biology, particle technology, and pharmacokinetics.

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