Modeling and Prediction of Polymer Nanocomposite Properties
1st Edition
Published on 7. December 2012
XII, 308 pages
978-3-527-64436-0 (ISBN)
Description
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.
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.
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Person
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.
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.
Content
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
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
