Computational Methods for the Multiscale Modeling of Soft Matter - Softcover

Softcover

ISBN 10: 0443273146 ISBN 13: 9780443273148

Publisher: Elsevier Science, 2025

Synopsis

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

About this title

About the Authors

Paola Carbone is Professor of Physical Chemistry at the Department of Chemical Engineering, University of Manchester, UK. Her expertise is in the multiscale modelling of soft matter with a focus on developing workflows to couple different molecular modelling techniques. She obtained her PhD in Material Science from University of Milano-Bicocca in Milan, Italy in 2004. After a 2-years postdoc at the University of Bologna, Italy, in 2006 she was awarded a fellowship from the Humboldt Foundation and joined the group of Professor Mueller-Plathe at the Technical University of Darmstadt in Germany. In 2008 she was awarded a RCUK fellowship and joined the Department of Chemical Engineering at the University of Manchester, UK where she was promoted to Professor in 2020.

Nigel Clarke is a Professor of Condensed Matter Theory at the School of Mathematical and Physical Sciences, University of Sheffield, UK. He has an active research program in both theory and simulations of polymer structure and dynamics. His research on developing models for structure evolution in polymers uses phase field models. Recently, his work on phase field models for phase separation helped elucidate the role of phase separation in creating structural colour in beetle scales. He developed the first theoretical framework for simultaneous de-wetting and phase separation. He pioneered the use of phase field models to predict structure/property relations in amorphous polymeric organic photovoltaics. He also has experience with molecular dynamics and dissipative particle dynamics, which he used to model structure and dynamics in polymer nanocomposites in a joint project with colleagues at the University of Pennsylvania, USA. He received his PhD from the University of Sheffield, UK in 1994, and following postdoctoral research positions at The University of Southampton and The University of Leeds, also in the UK he moved to the Manchester Institute of Science and Technology (UMIST) Materials Science for his first academic position. He then spent 13 years in the Department of Chemistry at Durham University, UK before returning to Sheffield University in 2011.

From the Back Cover

Due to the hierarchical organization of morphology in soft materials and their slow dynamics, a single modelling technique does not suffice to simulate them. The wide range of modelling approaches available span many time and length scales, making it challenging for newcomers to the field to know how to critically assess the tools and to determine which is most appropriate for any given problem. This book provides a concise and clear description of a variety of simulation methods to model these ubiquitous materials. The list of techniques includes numerical and molecular modelling ones and covers several time and length scales.

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 modelling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterise models. In addition to enabling informed decisions to be made about the modelling tools to adopt for a given problem, the book will enable those who might already be experts in one technique to transition to other tools more easily. This will become increasingly important as multiscale tools become increasingly sophisticated and sufficiently well developed to be used by more casual users of simulation tools.

Bringing together all these modelling 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 engineering interested in learning about simulation methods for soft materials as polymers, surfactants, and colloids.

Edition details

• Publisher: Elsevier Science
• Publication date: 2025
• Language: English
• ISBN 10: 0443273146
• ISBN 13: 9780443273148
• Binding: Paperback
• Number of pages: 482
• Editor: Carbone