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Elsevier

Handbook of Coarse-Grained and Multiscale Modeling of Soft Matter

From the Fundamentals to Scientific and Industrial Applications

  • 1st Edition - January 1, 2027
  • Latest edition
  • Editors: Valeriy V. Ginzburg, Józef Adam Liwo, Olga Kuksenok
  • Language: English

Chemical and Biological Engineering students often come to their first industry jobs with a limited knowledge of problems they will need to solve, the correct methods to solve… Read more

Description

Chemical and Biological Engineering students often come to their first industry jobs with a limited knowledge of problems they will need to solve, the correct methods to solve them, and ways to communicate their proposed solutions to intended audiences. 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.

The goal of this book is to prepare students to apply theory and modeling to “real-life” problems that are often messy and uncertain, while maintaining scientific rigor and keeping focus on the fundamentals of “how things work”. The book is divided into six parts, starting with the general principles of multiscale modeling and the fundamentals of coarse-graining. The second part reviews the particle-based modeling approaches (molecular dynamics and dissipative particle dynamics). The third highlights the field-based models, such as self-consistent field theory and density functional theory, before the fourth addresses data-driven and AI-based models. In the fifth part, examples of various systems of interest (synthetic polymers, liquid crystals, surfactants, nanocomposites, and biopolymers) are discussed in detail, and specific challenges and questions relevant to each of them are highlighted. Finally, the sixth and largest part features 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. The book combines the rigor of multiscale modeling, with its challenging coarse-graining methodology, with the practicability required for real-life industrial projects. The Handbook of Coarse-Grained and Multiscale Modeling of Soft Matter: From the Fundamentals to Scientific and Industrial Applications provides a comprehensive “go-to” resource for researchers interested in applying theory and modeling to solving real-life industrial challenges.

It is designed for senior undergraduate and graduate students, as well as early-career scientists across chemical engineering, materials science and engineering, bioengineering, biophysics, chemistry, and physics, who are interested in applying theory and modeling towards scientific and industrial problem-solving.

Key features

  • Demonstrates the progression from atomistic to coarse-grained modeling approaches (including detailed discussion of the coarse-graining process), as well as specific example case studies demonstrating their applications
  • Features a detailed overview and comparison of multiple techniques used in soft-matter and polymer modelling, with examples and sample problems
  • Includes real-life examples of industrial application of coarse-grained and multiscale modeling
  • Features simplified case studies for students to follow and analyze
  • Gives a behind-the-scenes look at the process of problem formulation, model selection, and parameterization needed to answer the right questions to solve a specific product or process challenge
  • Bridges the gap between theoretical principles and their applied industrial practice

Readership

Senior undergraduate and graduate students, as well as early-career scientists in chemical engineering, materials science and engineering, bioengineering, biophysics, chemistry, and physics, who are interested in applying theory and modeling towards scientific and industrial problem-solving

Table of contents

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

Product details

  • Edition: 1
  • Latest edition
  • Published: January 1, 2027
  • Language: English

About the editors

VG

Valeriy V. Ginzburg

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.
Affiliations and expertise
Visiting Professor, Michigan State University, Founder, VVG Physics Consulting LLC, and former Senior Scientist, Dow Inc. (Retired), USA

JL

Józef Adam Liwo

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).
Affiliations and expertise
Professor of Chemistry and Head, Laboratory of Molecular Modelling, Department of Theoretical Chemistry, Faculty of Chemistry, University of Gdansk, Poland

OK

Olga Kuksenok

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.

Affiliations and expertise
Associate Professor and Director of Graduate Program, Department of Materials Science and Engineering, Clemson University, USA