Modeling and Prediction of Polymer Nanocomposite Properties: (Polymer Nano-, Micro- and Macrocomposites)

The book series 'Polymer Nano-, Micro- and Macrocomposites' provides complete and comprehensive information on all important aspects of polymer composite research and development, including, but not limited to synthesis, filler modification, modeling, characterization as well as application and commercialization issues. Each book focuses on a particular topic and gives a balanced in-depth overview of the respective subfi eld of polymer composite science and its relation to industrial applications. With the books the readers obtain dedicated resources with information relevant to their research, thereby helping to save time and money. This book lays the theoretical foundations and emphasizes the close connection between theory and experiment to optimize models and real-life procedures for the various stages of polymer composite development. As such, it covers quantum-mechanical approaches to understand the chemical processes on an atomistic level, molecular mechanics simulations to predict the filler surface dynamics, finite element methods to investigate the macro-mechanical behavior, and thermodynamic models to assess the temperature stability. The whole is rounded off by a look at multiscale models that can simulate properties at various length and time scales in one go - and with predictive accuracy.

Table of Contents:
PREFACE CONVERGENCE OF EXPERIMENTAL AND MODELING STUDIES Introduction Review of Various Model Systems SELF-CONSISTENT FIELD THEORY MODELING OF POLYMER NANOCOMPOSITES Introduction Theoretical Methods Applications of SCFT Modeling: Predicting the Nanocomposite Phase Behavior Summary and Outlook MODERN EXPERIMENTAL AND THEORETICAL ANALYSIS METHODS OF PARTICULATE-FILLED NANOCOMPOSITES STRUCTURE Introduction Experimental Results and Discussion Conclusions REPTATION MODEL FOR THE DYNAMICS AND RHEOLOGY OF PARTICLE REINFORCED POLYMER CHAINS Introduction Terminal Relaxation Time Detachment/Reattachment Dynamics Constitutive Equation Numerical Results Discussion and Generalization of the Model Conclusions MULTISCALE MODELING APPROACH FOR POLYMERIC NANOCOMPOSITES Multiscale Modeling of Polymer-Based Nanocomposite Materials: Toward 'Virtual Design' Atomistic Scale: Basic Instincts Mesoscale: Connecting Structure to Properties Macroscale: Where Is the Detail? The Matter at Continuum Conclusions MODELING OF OXYGEN PERMEATION AND MECHANICAL PROPERTIES OF POLYPROPYLENE-LAYERED SILICATE NANOCOMPOSITES USING DOE DESIGNS Introduction Materials and Methods Results and Discussion Conclusions MULTISCALE STOCHASTIC FINITE ELEMENTS MODELING OF POLYMER NANOCOMPOSITES Introduction Multiscale Stochastic Finite Elements Method Applications and Results MODELING OF THERMAL CONDUCTIVITY OF POLYMER NANOCOMPOSITES Models for Thermal Conductivity of Polymer Composites - A Historical Review on Effective Medium Approximations and Micromechanical Models A Generalized Effective Medium Theory Challenges for Modeling Thermal Conductivity of Polymer Nanocomposites NUMERICAL - ANALYTICAL MODEL FOR NANOTUBE-REINFORCED NANOCOMPOSITES Introduction Numerical - Analytical Model Results Conclusions DISSIPATIVE PARTICLES DYNAMICS MODEL FOR POLYMER NANOCOMPOSITES Introduction Scheme for Multiscale Modeling Two Case Studies Future Work COMPUTER-AIDED PRODUCT DESIGN OF WHEAT STRAW POLYPROPYLENE COMPOSITES Natural Fiber Plastic Composites Wheat Straw Polypropylene Composites Product Design and Computer-Aided Product Design Modeling Natural Fiber Polymer Composites Mixture Design of Experiments MODELING OF THE CHEMORHEOLOGICAL BEHAVIOR OF THERMOSETTING POLYMER NANOCOMPOSITES Introduction The Cure Kinetics Model The Chemoviscosity Model Relationship between Tg and alpha Case Study 1: Carbon Nanofibers in Unsaturated Polyester Case Study 2: Montmorillonite in Epoxy Resin INDEX

About the Author :
Vikas Mittal is an Assistant Professor at the Chemical Engineering Department of The Petroleum Institute, Abu Dhabi. He obtained his PhD in 2006 in Polymer and Materials Engineering from the Swiss Federal Institute of Technology in Zurich, Switzerland. Later, he worked as Materials Scientist in the Active and Intelligent Coatings section of SunChemical in London, UK and as Polymer Engineer at BASF Polymer Research in Ludwigshafen, Germany. His research interests include polymer nano-composites, novel filler surface modifications, thermal stability enhancements, polymer latexes with functionalized surfaces etc. He has authored over 40 scientific publications, book chapters and patents on these subjects.