Forcefields for atomistic-scale simulations : materials and applications
著者
書誌事項
Forcefields for atomistic-scale simulations : materials and applications
（Lecture notes in applied and computational mechanics, 99）
Springer, c2022
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注記
Other editors: Sanjay Mavinkere Rangappa, Shigenobu Ogata, Suchart Siengchin
Includes bibliographical references
内容説明・目次
内容説明
This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
目次
1. Introduction to Forcefields.- 2. Forcefields for characterization of metals/metal alloys.- 3. Forcefields for characterization of nuclear materials.- 4. Forcefields and Atomistic insights to study high entropy alloys.- 5. Coarse-grained forcefields for anisotropically interacting particles.- 6. Forcefields for 2D nanomaterials (Graphene and h-BN) and the universal solvent "water".- 7. Reactive forcefield (ReaxFF) for the combustion application.- 8. Reactive forcefield (ReaxFF) for the 2D nanomaterials synthesis.- 9. Forcefields and Modelling of Polymer Coatings and nanocomposites.- 10. Accelerated reactive forcefields for studying nanomaterials and polymers
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