Modeling and prediction of polymer nanocomposite properties / edited by Vikas Mittal.

Format:

Book

Contributor:

Mittal, Vikas.

Series:

Polymer nano-, micro- & macrocomposites

Language:

English

Subjects (All):

Polymeric composites--Mathematical models.

Polymeric composites.

Nanostructured materials--Mathematical models.

Nanostructured materials.

Mathematical models.

Physical Description:

xvi, 298 pages : illustrations ; 25 cm.

Place of Publication:

Weinheim : Wiley-VCH, [2013]

Summary:

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 subfield 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. Book jacket.

Contents:

1 Convergence of Experimental and Modeling Studies / Vikas Mittal Mittal, Vikas 1

1.1 Introduction 1

1.2 Review of Various Model Systems 1

References 10

2 Self-Consistent Field Theory Modeling of Polymer Nanocomposites / Valeriy V. Ginzburg Ginzburg, Valeriy V. 11

2.1 Introduction 11

2.2 Theoretical Methods 13

2.2.1 Incompressible SCFT 13

2.2.2 Compressible SCFT 17

2.3 Applications of SCFT Modeling: Predicting the Nanocomposite Phase Behavior 18

2.3.1 Organically Modified Nanoclays in a Homopolymer Matrix 18

2.3.2 Organically Modified Nanoclays in a Binary Blend Containing End-Functionalized Polymers 24

2.4 Summary and Outlook 32

Acknowledgments 33

References 33

3 Modern Experimental and Theoretical Analysis Methods of Particulate-Filled Nanocomposites Structure / Georgii V. Kozlov Kozlov, Georgii V., Yurii G. Yanovskii Yanovskii, Yurii G., Gennadii E. Zaikov Zaikov, Gennadii E. 39

3.1 Introduction 39

3.2 Experimental 40

3.3 Results and Discussion 42

3.4 Conclusions 60

References 61

4 Reptation Model for the Dynamics and Rheology of Particle Reinforced Polymer Chains / Kalonji K. Kabanemi Kabanemi, Kalonji K., Jean-François Hétu Hétu, Jean-François 63

4.1 Introduction 63

4.2 Terminal Relaxation Time 66

4.2.1 Linear Entangled Chains 66

4.2.2 Linear Entangled Chains with Rigid Spherical Nanopartides 66

4.3 Detachment/Reattachment Dynamics 72

4.4 Constitutive Equation 74

4.5 Numerical Results 75

4.5.1 Step Shear Strain 75

4.5.2 Steady Shear Flow 78

4.5.3 Start-up of Steady Shear Flow 84

4.5.4 Experimental Validation 85

4.6 Discussion and Generalization of the Model 88

4.6.1 Preliminaries 88

4.6.2 Diffusion of an Attached Chain 89

4.6.3 Multimode Constitutive Equation 91

4.7 Conclusions 92

References 93

5 Multiscale Modeling Approach for Polymeric Nanocomposites / Paola Posocco Posocco, Paola, Sabrina Pricl Pricl, Sabrina, Maurizio Fermeglia Fermeglia, Maurizio 95

5.1 Multiscale Modeling of Polymer-Based Nanocomposite Materials: Toward "Virtual Design" 95

5.2 Atomistic Scale: Basic Instincts 101

5.2.1 Sodium Montmorillonite Silylation: Unexpected Effect of the Aminosilane Chain Length 101

5.2.2 Water-Based Montmorillonite/Poly(Ethylene Oxide) Nanocomposites: A Molecular Viewpoint 106

5.3 Mesoscale: Connecting Structure to Properties 109

5.3.1 Water-Based Montmorillonite/Poly(Ethylene Oxide) Nanocomposites at the Mesoscale 109

5.3.2 Nanopartides at the Right Place: Tuning Nanostructure Morphology of Self-Assembled Nanoparticles in Diblock Copolymers 112

5.4 Macroscale: Where Is the Detail? The Matter at Continuum 119

5.4.1 Small Is Different. Size and Shape Effects of Nanoparticles on the Enhancement Efficiency in PCNs 119

5.5 Conclusions 123

References 125

6 Modeling of Oxygen Permeation and Mechanical Properties of Polypropylene-Layered Silicate Nanocomposites Using DoE Designs / Vikas Mittal Mittal, Vikas 129

6.1 Introduction 129

6.2 Materials and Methods 131

6.2.1 Materials 131

6.2.2 Filler Surface Modification and Composite Preparation 131

6.2.3 Characterization and Modeling Techniques 131

6.3 Results and Discussion 132

6.4 Conclusions 141

Acknowledgment 141

References 141

7 Multiscale Stochastic Finite Elements Modeling of Polymer Nanocomposites / Antonios Kontsos Kontsos, Antonios, Jefferson A. Cuadra Cuadra, Jefferson A. 143

7.1 Introduction 143

7.2 Multiscale Stochastic Finite Elements Method 144

7.2.1 Modeling State-of-the-Art and MSFEM Motivation 144

7.2.2 Definition of a Representative Material Region (MR) 145

7.2.3 Spatial Randomness Identification 146

7.2.4 Multiscale Homogenization Model 148

7.2.5 Monte Carlo Finite Element Model 152

7.3 Applications and Results 153

7.3.1 Estimation of Bulk Mechanical Properties 153

7.3.2 Modeling of Nanoindentation Data 161

References 165

8 Modeling of Thermal Conductivity of Polymer Nanocomposites / Wei Lin Lin, Wei 169

8.1 Models for Thermal Conductivity of Polymer Composites-A Historical Review on Effective Medium Approximations and Micromechanical Models 169

8.1.1 Parallel and Series Models 170

8.1.2 Maxwell's Model (Maxwell-Garnett Equation) 172

8.1.3 Fricke's Model 172

8.1.4 Hamilton-Crosser Model 174

8.1.5 Hashin's Model 275

8.1.6 Nielsen's Micromechanics Model 176

8.1.7 Equivalent Inclusion Method 178

8.1.8 Benveniste-Miloh Model 180

8.1.9 Davis' Model 182

8.1.10 Empirical Model by Agari and Uno 182

8.1.11 Hasselman-Johnson Model 183

8.1.12 Bruggeman Asymmetric Equation 183

8.1.13 Felske's Model 185

8.2 A Generalized Effective Medium Theory 186

8.2.1 ATA 187

8.2.2 CPA 188

8.2.3 Further Extension of ATA and CPA to Anisotropic Filler with Orientation Distributions 189

8.2.4 Incorporation of Size Distribution Functions into ATA and CPA 190

8.2.5 Incorporation of Interfacial Thermal Resistance into ATA and CPA 191

8.3 Challenges for Modeling Thermal Conductivity of Polymer Nanocomposites 191

8.3.1 Size Effect and Surface Effect 191

8.3.2 Sensitivity of κ_f to a Specific Environment 192

8.3.3 Interfacial Resistance Plays a Very Important Role 193

8.3.4 Filler-Induced Change in κ_m 195

8.3.5 Dispersion and Distribution 196

Acknowledgments 196

References 197

9 Numerical-Analytical Model for Nanotube-Reinforced Nanocomposites / Antonio Pantano Pantano, Antonio 201

9.1 Introduction 201

9.2 Numerical-Analytical Model 204

9.2.1 The Mori-Tanaka Method 204

9.2.1.1 Calculation of the Correlation Matrix A₁^dil 206

9.2.1.2 Calculation of the Stiffness Matrix of the Equivalent Inclusion C₁ 207

9.2.2 FEM Model Design 207

9.2.2.1 RVE Geometry 207

9.2.2.2 Matrix Constitutive Model 208

9.2.2.3 Carbon Nanotube 208

9.2.2.4 Contact Model 208

9.2.2.5 Deformation Mode 209

9.2.2.6 Calculation of the Equivalent Young's Modulus of the MWCNT 209

9.2.2.7 Calculation of the Eshelby Tensor 209

9.3 Results 210

9.4 Conclusions 212

Appendix 9.A 212

References 213

10 Dissipative Particles Dynamics Model for Polymer Nanocomposites / Shin-Pon Ju Ju, Shin-Pon, Yao-Chun Wang Wang, Yao-Chun, Wen-Jay Lee Lee, Wen-Jay 215

10.1 Introduction 215

10.2 Scheme for Multiscale Modeling 218

10.2.1 Dissipative Particle Dynamics Simulation Method 219

10.2.2 Coarse-Grained Mapping 219

10.2.3 Mixing Energy and Compressibility 220

10.2.4 Dissipative Particle Dynamics Scales to Physical Scales 222

10.3 Two Case Studies 222

10.3.1 PE/PLLA Composite 222

10.3.2 CNT/PE/PLLA Composite 228

10.4 Future Work 234

References 234

11 Computer-Aided Product Design of Wheat Straw Polypropylene Composites / Rois Fatoni Fatoni, Rois, Ali Almansoori Almansoori, Ali, Ali Elkamel Elkamel, Ali, Leonardo Simon Simon, Leonardo 237

11.1 Natural Fiber Plastic Composites 237

11.1.1 History and Current Market Situation 237

11.1.2 Technical Issues and Current Research Progress 238

11.2 Wheat Straw Polypropylene Composites 240

11.3 Product Design and Computer-Aided Product Design 242

11.4 Modeling Natural Fiber Polymer Composites 245

11.5 Mixture Design of Experiments 247

References 252

12 Modeling of the Chemorheological Behavior of Thermosetting Polymer Nanocomposites / Luigi Torre Torre, Luigi, Debora Puglia Puglia, Debora, Antonio Iannoni Iannoni, Antonio, Andrea Terenzi Terenzi, Andrea 255

12.1 Introduction 255

12.2 The Cure Kinetics Model 258

12.3 The Chemoviscosity Model 263

12.4 Relationship between T_g and α 268

12.5 Case Study 1: Carbon Nanofibers in Unsaturated Polyester 268

12.5.1 Cure Kinetic Analysis 271

12.5.2 Chemorheological Analysis 275

12.6 Case Study 2: Montmorillonite in Epoxy Resin 277

12.6.1 Cure Kinetic Analysis 279

12.6.2 Relation between T_g and

Degree of Cure 281

12.6.3 Chemorheological Analysis 282

References 285.

Notes:

Includes bibliographical references and index.

ISBN:

9783527331505

3527331506

OCLC:

827256738