This work provides a pedagogical introduction to the theoretical and computer simulation techniques that are useful in the design of polymer formulations including personal care products multiphase plastic materials and processed foods.

The Equilibrium Theory of Inhomogeneous Polymers provides an introduction to the field-theoretic methods and computer simulation techniques that are used in the design of structured polymeric fluids. By such methods, the principles that dictate equilibrium self-assembly in systems ranging from block and graft copolymers, to polyelectrolytes, liquid crystalline polymers, and polymer nanocomposites can be established. Building on an introductory discussion of single-polymer statistical mechanics, the book provides a detailed treatment of analytical and numerical techniques for addressing the conformational properties of polymers subjected to spatially-varying potential fields. This problem is shown to be central to the field-theoretic description of interacting polymeric fluids, and models for a number of important polymer systems are elaborated. Chapter 5 serves to unify and expound the topic of self-consistent field theory, which is a collection of analytical and numerical techniques for obtaining solutions of polymer field theory models in the mean-field approximation. The concluding Chapter 6 provides a discussion of analytical methods for going beyond the mean-field approximation and an introduction to the exciting new field of field-theoretic polymer simulations - the direct numerical simulation of polymer field theory models. No other book brings together in such a detailed and instructive fashion the theoretical and numerical tools for investigating the equilibrium structure and thermodynamics of meso-structured polymer formulations, including those relevant to soft material nanotechnologies, personal care products, and multiphase plastic materials.

This book provides a pedagogical introduction to the theoretical and computer simulation techniques that are useful in the design of polymer formulations including personal care products, multiphase plastic materials, processed foods, and colloidal and nanoparticle dispersions. The book serves to unify previous work in a common language and provides a balanced treatment of analytical theory and numerical techniques, including an introduction to the exciting new field offield-theoretic polymer simulations - the direct numerical simulation of field theory models of meso-structured polymer melts, solutions, and dispersions.

This primer introduces the theory of self-assembly of block polymers, most notably self-consistent field theory (SCFT). Block polymer self-assembly is a fascinating and highly interdisciplinary topic. This primer can be read at several levels, depending on what readers want to get out of it. Readers who want an overview of self-assembly in block polymer and what SCFT says about the process can read Chapters 1-3 and skip to Chapter 7 to see the open questions. If the reader is further interested in the output of SCFT calculations but not how those outputs are generated, they should read Chapter 6 as well. But if the reader wants to learn how to do the SCFT calculations themselves, Chapters 4 and 5 offer an accessible introduction to the theory and numerical methods, providing an excellent entry point into the literature. This primer includes data that the authors have computed using SCFT. All calculations use the open-source software package Polymer Self-Consistent Field (PSCF), developed by David Morse at the University of Minnesota. Take breaks from reading to watch ten “Insider Q&A” videos included throughout, which offer additional insight from experts in the field, such as An-Chang Shi, Chinedum O. Osuji, Frank S. Bates, Christopher M. Bates, Glenn H. Fredrickson, and Lisa Hall. Furthermore, this primer includes multiple features to aid and enhance readers’ learning. “That’s a Wrap” summarizes key concepts at the end of each chapter, while “Read These Next” suggests references that may interest further reading. A pop-up glossary ensures readers have definitions as needed throughout the primer.

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.

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.

Nanofillers for Binary Polymer Blends covers major advances in the field of polymer-blend nanocomposites. The book encompasses the fundamentals of polymer blends, various nanofillers, experimental techniques used in their fabrication, the characterization of various polymer blend nanocomposites, and theoretical evaluations of various properties. The properties and potential applications that have been achieved in various polymer blends by the addition of nanofillers are also highlighted. Applications for commercial products, including automotive parts, packaging, construction materials, biotechnology, medical devices, building materials, computer housings, car interiors, etc., are also covered in detail.This is an important reference source for materials scientists and engineers looking to increase their understanding of how nanofillers are being used in polymer blends. - Outlines the various types of nanofillers, explaining how the properties of each enhances the morphology, rheology, mechanical, dynamic mechanical, viscoelastic, electrical and thermal properties of polymer blends - Provides information on the theory, modeling and simulation of nano-filled polymer blends - Assesses the mechanism of selective localization of nanofillers in polymer blends, the effect of localization of nanofillers on the microstructure, and the relative performance of polymer blends