Description
This book provides a concise description of a variety of simulation methods to model soft matter with a particular focus on polymeric systems. Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modeling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterize models.Bringing together all these modeling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modeling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics, and chemists and chemical engineers interested in learning about simulation methods for soft materials such as polymers, surfactants, and colloids.This is the first volume to publish in Elsevier's Methods in Molecular and Materials Modelling book series, curated by Sir Richard Catlow.- Introduces the theoretical underpinnings of a broad range of soft matter modeling techniques- Demonstrates the critical assessment of the strengths and weaknesses of each of the techniques, including comparisons with experimental data when possible- Provides example applications to guide the reader through how techniques can be used in practice
Table of Contents
Foreword by Sir Richard CatlowPreface by Paola Carbone and Nigel ClarkePart I: Soft Matter Modelling Methods1. Using Dissipative Particles Dynamics to Model Polymeric Systems2. Self Consistent Field Theory and Field Theoretic Simulations for Predicting Microphase Separation in Block Copolymers3. Simulations of Colloidal Systems4. Methods to Model Ionic Systems5. Capturing Atomistic Dynamics of Macromolecules via Coarse-Grained Modeling6. Mixing Atoms and Coarse-Grained Beads in Modeling PolymersPart II: Applications7. Monte Carlo Simulations of Packings of Colloidal Systems8. Insights into Morphology and Ion Transport from Simulations of Ionic Polymers9. Modelling charge transfer in polymers10. The Fascinating Behavior of Polymers at Interfaces11. Polymer Field Theory Calculations of Grafted Nanoparticles12. Nanocomposites. Applying MD to Determine Polymer Structure and Dynamics in the Presence of Nanoparticles13. Free Volume Elements in Polymer Membranes: Theory, Characterization, Functional Significance, and Design Strategy14. Polymer Composites Modeling in the Tyre Industry
