Molecular Simulations in Macromolecular Science
作者机构：State Key Laboratory of Chemical EngineeringDepartment of Chemical EngineeringTsinghua UniversityBeijing100084China Beijing Research Institute of Chemical IndustrySINOPECBeijing100013Chin
出 版 物：《Chinese Journal of Polymer Science》 (高分子科学（英文版）)
年 卷 期：2023年第41卷第9期
页 面：1361-1370,I0005页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学]
基 金：financially supported by the National Natural Science Foundation of China(Nos.22025302 and 21873053)
主 题：Molecular simulation Coarse-grained molecular dynamics Multi-scale method Polymer physics
摘 要：Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of *** have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular *** this article,we provide a tutorial on molecular simulations,focusing on the technical and practical *** prominent and classical simulation methods and software are *** applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium *** tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.
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