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Full Description
Computational Methods for the Multiscale Modelling of Soft Matter offers a thorough overview of various simulation techniques essential for the study of soft materials. This book delves into numerical and molecular modeling methods, spanning multiple time and length scales. It is particularly valuable for postgraduate students and researchers in materials science, computational physics, chemistry, and chemical engineering. Alongside fundamental theoretical concepts, the book includes numerous examples from a wide range of soft materials, demonstrating how computational methods complement experimental characterization and significantly advance the manufacturing sector.
Chapters illustrate how modeling techniques aid in interpreting experimental data and how experiments help parameterize models. The book also enables experts in one technique to transition to other tools more easily, which is increasingly important as multiscale tools become more sophisticated and accessible. It brings together diverse modeling approaches and applications, creating a comprehensive resource for understanding simulation methods for soft materials such as polymers, surfactants, and colloids.
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)
