Overview

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.

Full Product Details

Author:   Paola Carbone (Professor of Condensed Matter Theory, Department of Physics and Astronomy, University of Sheffield, UK) ,  Nigel Clarke (Professor of Condensed Matter Theory, School of Mathematical and Physical Sciences, University of Sheffield, UK)
Publisher:   Elsevier - Health Sciences Division
Imprint:   Elsevier - Health Sciences Division
ISBN:  

9780443273148

ISBN 10:   0443273146
Pages:   482
Publication Date:   01 December 2025
Audience:   Professional and scholarly ,  College/higher education ,  Professional & Vocational ,  Postgraduate, Research & Scholarly
Format:   Paperback
Publisher's Status:   Forthcoming
Availability:   Not yet available  
This item is yet to be released. You can pre-order this item and we will dispatch it to you upon its release.

Table of Contents

Part I: Soft Matter Modelling Methods 1: Lattice models. Predicting the thermodynamics of polymer blends and dynamics in thin films. Professor Janes Lipson, Dartmouth (USA) 2. Statistical mechanics of the dynamics of macromolecular liquids. Professor Marina Guenza, University of Oregon (USA) 3: Constitutive models. Relating molecular structure to rheological response. Professor Ronald G. Larson, University of Michigan (USA) 4. Applying MD to entangled polymers. Professor Martin Kroeger, ETH (Switzerland) 5. Self-Consistent Field Theory for the prediction of microphase separation in block copolymers. Dr Bart Vorselaars, University of Lincoln (UK) 6. Recent developments in the simulation of surfactsant systems using Dissipative Particle Dynamics. Dr Patrick Warren, STFC (UK) 7. Polyelectroyltes. Professor Monica Olvera de la Cruz, Northwestern University (USA) 8. Lattice Boltzmann methods and applications to polymers. Professor Anna Balazs, University of Pittsburgh (USA) 9. Methods for equilibration of polymer systems. Professor Kurt Kremer, Max Plank Institute Mainz (Germany) 10. Coarse-graining of macromolecules. Professor Florian Mueller-Plathe, Technical University Darmstadt (Germany) 11. Mixing atoms and coarse-grained beads in modelling polymers. Dr Nicodemo Di Pasquale, Brunel University (UK) 12. Polymer phase separation. Professor Hajime Tananka, University of Tokyo (Japan) 13. Montecarlo simulations for colloidal systems. Professor Marjolein Dijkstra, University of Utrecht (NL) 14. Polymer informatics. Dr Yoshihiro Hayashi, University of Tokyo (Japan) Part II: Applications 15. Nanocomposites. Applying MD to determine polymer structure and dynamics in the presence of nanoparticles. Dr Argyrios Karatrantos (Luxemburg) 16. Polymer composites modelling in the tyre industry. Dr Giuliana Giunta, BASF (Germany) 17. Structure-property relationship in Amorphous Microporous Polymers. Professor Coray Colina, University of Florida (USA) 18. Using SCFT to predict the structure of chains grafted to nanoparticles. Professor Michael J. A. Hore, NIST (USA) 19. Dynamics and structure of polymers at the interface. Professor Vagelis Harmandaris, University of Crete (Greece) 20. Modelling charge transfer in polymers. Professor Alessandro Troisi, University of Liverpool (UK) 21. Modelling structure – property relations in organic photovoltaics. Professor Venkat Ganesan, University of Texas (USA) 22. Monte carlo simulations of polydisperse packings of colloidal systems. Carlos Avendano, University of Manchester (UK) 23. Using Dissipative Particles Dynamics to model polymeric systems. Professor Martin Lisal, Institute of Chemical Process Fundamentals of the CAS (Czech Republic)

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Author Information

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.

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