Modeling and Prediction of Polymer Nanocomposite Properties (eBook)

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 nanocomposites, novel fi ller surface modifi cations, thermal stability enhancements, polymer latexes with functionalized surfaces etc. He has authored over 40 scientifi c publications, book chapters and patents on these subjects.

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

1. Convergence of Modeling and Experimental Studies
2. Micro-mechanical Models for Property Prediction
3. Prediction of Properties by Composite Theories
4. Finite-Element Models for Barrier Properties of Composites
5. Elastic Properties of Composites Predicted by Finite-Element Methods
6. Factorial Designs for the Barrier and Mechanical Properties of Nanocomposites
7. Mixture Design Tools for the Property Prediction
8. Molecular Dynamics Studies of the Filler Surface and Understanding Organic-Inorganic Interface
9. Selfconsistent Field Models for Properties of Nanocomposites
10. Future Design of Nanocomposite Materials