Theory and Modeling of Polymer Nanocomposites

1. Front Matter

   Pages i-xix

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2. Polymer Reference Interaction Site Model (PRISM) Theory and Molecular Simulation Studies of Polymer Nanocomposites

   • Arthi Jayaraman

   Pages 1-22

3. Density Functional Theory-Based Modeling of Polymer Nanocomposites

   • Valeriy V. Ginzburg

   Pages 23-44

4. Coarse-Grained Modeling of Polymer Nanocomposites: Field-Theoretic Simulations

   • Jason P. Koski, Huikuan Chao, Christian Tabedzki, Robert A. Riggleman

   Pages 45-79

5. Polymer Dynamics in Polymer-Nanoparticle Interface

   • Argyrios V. Karatrantos, Nigel Clarke

   Pages 81-100

6. The Interfacial Layers Around Nanoparticle and Its Impact on Structural Relaxation and Glass Transition in Model Polymer Nanocomposites

   • Wengang Zhang, Hamed Emamy, Fernando Vargas-Lara, Beatriz A. Pazmiño Betancourt, Dong Meng, Francis W. Starr et al.

   Pages 101-131

7. Multiscale Modeling Examples: New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries

   • Soumyadipta Sengupta, Alexey V. Lyulin, Georgios Kritikos, Konstantinos Karatasos, Arun Venkatnathan, Rakesh Pant et al.

   Pages 133-177

8. Explorations into the Mechanics of Hairy Nanoparticle Assemblies with Molecular Dynamics

   • Nitin K. Hansoge, Sinan Keten

   Pages 179-202

9. Predicting Mechanical Properties Using Continuum Mechanics-Based Approach: Micro-mechanics and Finite Element Analysis

   • Pavan K. Valavala, Gregory M. Odegard

   Pages 203-233

10. Modeling the Thermal Conductivity of Polymer-Inorganic Nanocomposites

    • Valeriy V. Ginzburg, Jian Yang

    Pages 235-257

11. Predicting the Optical and Electrical Properties of Polymer Nanocomposites

    • Michael J. A. Hore

    Pages 259-280

12. Data-Driven Multiscale Science for Tire Compounding: Methods and Future Directions

    • Hongyi Xu, Richard J. Sheridan, L. Catherine Brinson, Wei Chen, Bing Jiang, George Papakonstantopoulos et al.

    Pages 281-312

13. Back Matter

    Pages 313-316

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This edited volume brings together the state of the art in polymer nanocomposite theory and modeling, creating a roadmap for scientists and engineers seeking to design new advanced materials. The book opens with a review of molecular and mesoscale models predicting equilibrium and non-equilibrium nanoscale structure of hybrid materials as a function of composition and, especially, filler types. Subsequent chapters cover the methods and analyses used for describing the dynamics of nanocomposites and their mechanical and physical properties. Dedicated chapters present best practices for predicting materials properties of practical interest, including thermal and electrical conductivity, optical properties, barrier properties, and flammability. Each chapter is written by leading academic and industrial scientists working in each respective sub-field. The overview of modeling methodology combined with detailed examples of property predictions for specific systems will make this book usefulfor academic and industrial practitioners alike.

• nanostructure polymer nanocomposite
• theory polymer nanocomposite
• molecular modeling polymer nanocomposite
• mechanical properties polymer nanocomposite
• physical properties polymer nanocomposite
• self-consistent field theory
• density functional theory
• polymer reference interaction site model
• PRISM
• molecular dynamics polymer nanocomposite
• monte carlo simulation polymer nanocomposite

• Dow Chemical Company (United States), Midland, USA

  Valeriy V. Ginzburg

• The Ohio State University, Columbus, USA

  Lisa M. Hall

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