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Ginzburg / Liwo / Kuksenok

Handbook of Coarse-Grained and Multiscale Modeling of Soft Matter

From the Fundamentals to Scientific and Industrial Applications

Medium: Buch
ISBN: 978-0-443-27592-0
Verlag: Elsevier Science
Erscheinungstermin: 01.03.2027
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Handbook of Coarse-Grained and Multiscale Modeling of Soft Matter: From the Fundamentals to Scientific and Industrial Applications provides a comprehensive overview of multiscale modeling of soft materials, with a special emphasis on the details of the coarse-graining process and the development of multiscale modeling workflows, going from chemical structure to mesoscale morphology to mechanical, physical, transport, electrical, and optical properties of final materials. Starting with general principles and the fundamentals of coarse-graining, the book then reviews particle-based modeling approaches (molecular dynamics and dissipative particle dynamics), field-based models, such as self-consistent field theory and density functional theory, and data-driven and AI-based models.

Additional sections cover examples of various systems of interest (synthetic polymers, liquid crystals, surfactants, nanocomposites, and biopolymers), along with specific challenges and questions. Final sections cover specific case studies where modeling is used to help solve industrial problems in the fields of polymer recycling, personal care, energy, transportation, and others. Each chapter is written by a leading academic or industrial scientist working in the specific area.

Produkteigenschaften

  • Artikelnummer: 9780443275920
  • Medium: Buch
  • ISBN: 978-0-443-27592-0
  • Verlag: Elsevier Science
  • Erscheinungstermin: 01.03.2027
  • Sprache(n): Englisch
  • Auflage: Erscheinungsjahr 2027
  • Produktform: Kartoniert
  • Gewicht: 449 g
  • Seiten: 448
  • Format (B x H): 216 x 276 mm
  • Ausgabetyp: Kein, Unbekannt

Themen

Autoren/Hrsg.

Herausgeber

Valeriy V. Ginzburg is a Visiting Professor at Michigan State University, USA, and Founder of VVG Physics Consulting LLC. He received his Ph. D. in Polymer Physics from Moscow Institute of Physics and Technology (Russia) in 1992, and subsequently worked as a postdoc at the University of Colorado and the University of Pittsburgh. From 2001 to 2020, he was a staff researcher in The Dow Chemical Company (now Dow, Inc.), retiring in 2020 as a Senior Research Scientist. Valeriy is a physicist with expertise in theoretical polymer and materials science. In his work, he uses the power of computer simulations to help develop new advanced materials. He has authored or co-authored nearly 100 publications, including several papers in Science, Physical Review, Progress in Polymer Science, and other prestigious journals, as well as 10 book chapters. He has previously co-edited the book, Theory and Modeling of Polymer Nanocomposites (Springer, 2021). He is a Fellow of the American Physical Society and recipient of several Dow internal awards.

Józef Adam Liwo is a Professor and Head of the Laboratory of Molecular Modeling, Department of Theoretical Chemistry, Faculty of Chemistry University of Gdansk, Poland. A theoretical chemist by education, he received his Ph.D. in 1989 from the University of Gdansk, habilitation in 1997 and the title of professor in 2001. He completed his postdoc in Cornell University in 1990-1992 and 1994-1995 under the mentorship of Professor Harold A. Scheraga. His research is focused on physics-based coarse-grained models of biological macromolecules. He developed a scale-consistent theory of coarse-graining that rigorously links all-atom energy surfaces with effective coarse-grained energy surfaces and, based on this theory, the UNRES model of polypeptide chains, which later evolved into the UNICORN coarse-grained model of proteins, nucleic acids and polysaccharides. He is the author of about 300 journal papers, including those published in Proc. Natl. Acad. Sci. USA, J. Am. Chem. Soc., Phys. Rev. Lett., J. Phys. Chem. B, J. Chem. Phys., 16 book chapters, and Edited the book Computational methods to study the structure and dynamics of biomolecules and biomolecular Processes (Springer, 2016).

Olga Kuksenok is currently an Associate Professor at the Materials Science and Engineering Department at Clemson University in Clemson, SC, USA. She was formerly a Research Associate Professor at the Chemical Engineering Department at the University of Pittsburgh, USA. Dr. Kuksenok received her Ph.D. in Physics and Mathematics from the Institute of Physics, National Academy of Sciences of Ukraine, Kiev, Ukraine, in 1997. Dr. Kuksenok’s research interests and accomplishments span the following areas of computational materials science: elastodynamics of responsive polymer gels, dynamics of multi-component polymer blends, biomimetic materials, pattern formation in non-equilibrium systems, complex fluids dynamics, and theory of heterogeneous liquid crystalline systems. She has authored or co-authored nearly 100 publications, including publications in Nature, Physical Review, Progress in Polymer Science, Nature Chemistry, Materials Horizon and other high impact journals, and 10 book chapters.

Part I: Fundamentals and General Considerations
1. Overview
2. The principles of coarse-graining and scale-bridging

Part II: Particle-based approaches
3. Constructing coarse-grained forcefields
4. Coarse grained dynamics

Part III: Field-based and continuum approaches
5. From particles to fields
6. Field-based modeling of soft materials
7. Continuum models - using coarse-grained simulations to parameterize CFD and FEA.

Part IV: Data-driven and Artificial Intelligence (AI)-based approaches
8. Traditional data-driven approaches
9. Recent developments in AI-based data-driven modeling of polymers and soft materials

Part V: Where and how Coarse-Grained Modeling is applied
10. Biomolecules
11. Synthetic Polymers
12. Polymer-Inorganic Nanocomposites
13. Surfactants
14. Liquid Crystals

Part VI: Case studies - industrial applications of Coarse-Grained Modeling
15. Pharmaceutical Industry
16. Personal Care Industry
17. Transportation
18. Polymer Membranes for Water and Energy
19. Recycling of Plastics
20. Electronics Industry
21. Oil and Gas Industry
22. Conclusions and next steps