Handbook of Coarse-Grained and Multiscale Modeling of Soft Matter

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.