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Computational Methods for the Multiscale Modelling of Soft Matter

Editat de Paola Carbone, Nigel Clarke
en Limba Engleză Paperback – noi 2025
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 Modelling 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.


  • Introduces the theoretical underpinnings of a broad range of soft matter modelling techniques
  • Demonstrates the critical assessment of the strengths and weaknesses of each of the techniques including comparison with experimental data when possible
  • Provides example applications to guide the reader through how the techniques can be used in practice
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Specificații

ISBN-13: 9780443273148
ISBN-10: 0443273146
Pagini: 456
Dimensiuni: 152 x 229 mm
Editura: ELSEVIER SCIENCE

Cuprins

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)