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Theoretical Foundations of Multiscale Modelling
- 1st Edition - June 1, 2025
- Authors: Michele Cascella, Raffaello Potestio
- Language: English
- Paperback ISBN:9 7 8 - 0 - 3 2 3 - 8 8 4 4 0 - 2
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 0 6 0 6 - 7
Theoretical Foundations of Multiscale Modelling aims to address thermodynamical and statistical mechanical foundations of methods commonly employed, highlighting the potential… Read more
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Request a sales quoteTheoretical Foundations of Multiscale Modelling aims to address thermodynamical and statistical mechanical foundations of methods commonly employed, highlighting the potential and limitations of each approach. Starting with an overview of the basics of statistical mechanics, the book's chapters illustrate the general theory of molecular modelling, the concepts and methods for the study of complex molecular systems, key strategies employed to perform computational calculations and simulations, recent, cutting-edge tools of the trade, and a selection of case studies that highlight multi-scale modeling, multiple-resolution simulation methods, and machine-learning applications.
Drawing on the experience of its expert authors, this book is an insightful guide for all those learning, applying or interested in exploring multiscale modelling methods for their own work. Multiscale modelling approaches can provide valuable insights to researchers across a broad range of fields, but the interdisciplinary applicability of these approaches means both new learners and experienced researchers may not have a clear understanding of the theoretical and computational fundamentals underpinning these methods.
- Follows a pedogeological path, taking readers from the simplest to the most complex notions
- Rigorously shows the connections between theory and modeling, providing a critical understanding of commonly used models and their level of applicability
- Provides a rich list of case studies to demonstrate the application of theoretical principles in practice
Students in computational chemistry, condensed matter physics and materials sciences, researchers from across chemistry, physics and materials sciences who use or are interested in using multiscale modelling in their work
1. Introduction to soft matter
PART I - Statistical mechanics and simulation
2. Foundations of Classical mechanics
3. Foundations of Statistical Mechanics
4. Modelling atomic systems
5. Simulation and sampling
6. Stochastic dynamics
7. Free energy calculations
PART II - Coarse-graining
8. From critical phenomena to coarse-graining
9. Coarse-graining molecular systems
10. Structure and thermodynamics from spatial distribution functions
11. The relative entropy method
12. Boltzmann Inversion, Iterative Boltzmann Inversion and Inverse Monte Carlo
13. Multi-scale coarse-graining and force matching
PART III - Case studies
14. State of the art approaches to multi-scaling
15. Applications: Simple liquids
16. Applications: Macromolecules
PART IV - conclusions and perspectives
17. Conclusions and perspectives
- No. of pages: 500
- Language: English
- Edition: 1
- Published: June 1, 2025
- Imprint: Elsevier
- Paperback ISBN: 9780323884402
- eBook ISBN: 9780323906067
MC
Michele Cascella
Michele Cascella got his PhD in Statistical and Biological Physics in 2004 at the International School for Advanced Studies (SISSA) in Trieste. After a postdoctoral experience at EPFL, in 2008, being awarded a Swiss National Science Foundation professorship grant, he began his independent career as Assistant Professor at the University of Bern. Since 2016, he is Full Professor in Theoretical Chemistry at the University of Oslo. His research is dedicated to the development and application of multi-scale and multi-resolution methods for biochemical systems in the condensed phase. Recent focus is on soft systems combining computer simulations with SAXS/SANS experiment, and in molecular modelling of main group organometallic compounds (Grignard reagents), using ab initio and machine learning approaches.
Affiliations and expertise
Department of Chemistry and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, NorwayRP
Raffaello Potestio
Raffaello Potestio received his PhD in Statistical and Biological Physics from the International School for Advanced Studies (SISSA) in Trieste, Italy, in 2010, with a PhD thesis on coarse-grained models of protein structure and interactions. In November 2010 he started a postdoc in the Theory group at the Max Planck Institute for Polymer Research (MPIP) in Mainz, Germany; here, between August 2013 and December 2017, he was Group Leader of the Statistical Mechanics of Biomolecules group. In 2017 he was awarded an ERC starting grant and moved to the University of Trento, Italy, where he currently is associate professor in Physics. His main research interests are the development and application of coarse-graining strategies for soft and biological matter, and the investigation of the relation between model resolution and physical properties in complex systems.
Affiliations and expertise
Department of Physics, University of Trento, Italy