Heterophase polymerization is a century-old technology with a wide range of relevant industrial applications, including coatings, adhesives, rubbers, and many other specialized biomedical and high-performance materials. However, due to its multiscale complexity, it still remains a challenging research topic. It is a broad field covering all heterogeneous polymerization processes that result in polymer dispersions. Its technical realizations comprise emulsion polymerization, dispersion polymerization, suspension polymerization, miniemulsion polymerization, microemulsion polymerization, and others. This book is devoted to the science and technology of heterophase polymerization, considering it a generic term as well as an umbrella expression for all of its technical realizations. It presents, from a modern perspective, the basic concepts and principles required to understand the kinetics and thermodynamics of heterophase polymerization at the atomistic, molecular, macromolecular, supramolecular, colloidal, microscopic, mesoscopic, and macroscopic scales. It critically discusses the important physicochemical mechanisms involved in heterophase polymerization, such as nucleation, particle aggregation, mass transfer, swelling, spontaneous emulsification, and polymerization kinetics, along with the experimental evidences at hand.
Author(s): Hugo Hernandez, Klaus Tauer
Edition: 1
Publisher: Jenny Stanford Publishing Pte. Ltd.
Year: 2021
Language: English
Pages: 328
Cover
Half Title
Title Page
Copyright Page
Contents
Preface
Preface
Introducing an Alternative Understanding of Heterophase Polymerization
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
