Heterophase Polymerization Basic Concepts and Principles 1st Edition by Hugo Hernandez, Klaus Tauer ISBN 9789814877329 9814877328

1. Molecular Description of Heterophase Polymerization

1.1 Introduction to Heterophase Polymerization

1.2 Molecular Forces

1.3 Molecular Diffusion

1.3.1 Brownian Motion and the Laws of Diffusion

1.3.2 Brownian Dynamics (BD) Simulation

1.3.3 Macromolecular Diffusion

1.3.4 Molecular Diffusion by Molecular Dynamics Simulation

1.4 Molecular Phases

1.5 Molecular Behavior at Interfaces

1.6 Polymerization

1.7 Heterophase Polymerization

2. Mechanisms of Heterophase Polymerization

2.1 Particle Formation

2.1.1 Precipitation Nucleation

2.1.2 Aggregative Nucleation

2.1.3 Heterogeneous Nucleation

2.2 Molecular Transfer

2.2.1 Capture

2.2.2 Desorption

2.2.3 Equilibrium

2.3 Kinetics of Polymerization

2.3.1 Step-Growth Polymerization Kinetics

2.3.2 Chain-Growth Polymerization Kinetics

2.3.3 Diffusion-Controlled Polymerization Kinetics

2.3.4 Heterophase Polymerization Kinetics

2.4 Particle Dynamics

3. Multiscale Modeling of Heterophase Polymerization

3.1 Atomistic Scale

3.2 Molecular Scale

3.2.1 Monte Carlo Simulation

3.2.2 Molecular Dynamics Simulation

3.3 Macromolecular Scale

3.4 Supramolecular and Colloidal Scale

3.5 Microscopic Scale

3.6 Mesoscopic Scale

3.7 Macroscopic Scale

3.7.1 First-Principles Modeling

3.7.2 Semi-empirical Modeling

3.7.3 Equilibrium Thermodynamics Modeling

3.7.4 Empirical Modeling

3.8 Multiscale Integration

3.8.1 Model Order Reduction

3.8.2 Sequential Multiscale Simulation

3.8.3 Stochastic Transformation across Scales

3.8.4 Full ab initio Multiscale Simulation

4. Recent Advances and Future Perspectives in Heterophase Polymerization

4.1 Surfactants and Dispersants

4.2 Controlled Radical Polymerization

4.3 Kinetics and Mechanisms

4.4 Process Engineering

4.5 Green Chemistry and Engineering

4.6 Product Innovation in Polymer Dispersions

4.7 Novel Applications of Heterophase Polymerization

4.8 Future Perspectives in Heterophase Polymerization

Index