Ginzburg V.V., Hall L.M. (ed.) Theory and Modeling of Polymer Nanocomposites

Springer Nature Switzerland AG, 2021. — 330 p. — ISBN 978-3-030-60442-4. — (Springer Series in Materials Science: Volume 310)
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 useful for academic and industrial practitioners alike.Polymer Reference Interaction Site Model (PRISM) Theory and Molecular Simulation Studies of Polymer Nanocomposites
Density Functional Theory-Based Modeling of Polymer Nanocomposites
Coarse-Grained Modeling of Polymer Nanocomposites: Field-Theoretic Simulations
Polymer Dynamics in Polymer-Nanoparticle Interface
The Interfacial Layers Around Nanoparticle and Its Impact on Structural Relaxation and Glass Transition in Model Polymer Nanocomposites
Multiscale Modeling Examples: New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries
Explorations into the Mechanics of Hairy Nanoparticle Assemblies with Molecular Dynamics
Predicting Mechanical Properties Using Continuum Mechanics-Based Approach: Micro-mechanics and Finite Element Analysis
Modeling the Thermal Conductivity of Polymer-Inorganic Nanocomposites
Predicting the Optical and Electrical Properties of Polymer Nanocomposites
Data-Driven Multiscale Science for Tire Compounding: Methods and Future Directions