Molecular Simulations in Macromolecular Science

Duo Xu; Hai-Xiao Wan; Xue-Rong Yao; Juan Li; Li-Tang Yan

doi:10.1007/s10118-023-2968-5

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Molecular Simulations in Macromolecular Science

TUTORIAL | Updated：2023-08-24

- Molecular Simulations in Macromolecular Science
- Chinese Journal of Polymer Science Vol. 41, Issue 9, Pages: 1361-1370(2023)
- Affiliations：
  
  a.State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  b.Beijing Research Institute of Chemical Industry, SINOPEC, Beijing 100013, China
- Author bio：
  
  ltyan@mail.tsinghua.edu.cn
- Funds：
- DOI：10.1007/s10118-023-2968-5
  CLC：
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Duo Xu, Hai-Xiao Wan, Xue-Rong Yao, et al. Molecular Simulations in Macromolecular Science. [J]. Chinese Journal of Polymer Science 41(9):1361-1370(2023)
DOI：

Duo Xu, Hai-Xiao Wan, Xue-Rong Yao, et al. Molecular Simulations in Macromolecular Science. [J]. Chinese Journal of Polymer Science 41(9):1361-1370(2023) DOI： 10.1007/s10118-023-2968-5.

摘要

This tutorial provides an overview of molecular simulations in the rapid progress of macromolecular science and suggests guidance for researchers who start exploiting molecular simulations in their study, by featuring several prominent and classical simulation methods and software, as well as the applications in various directions of macromolecular science.

Abstract

Molecular simulations are now an essential part of modern chemistry and physics, especially for the investigation of macromolecules. They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems. In this article, we provide a tutorial on molecular simulations, focusing on the technical and practical aspects. Several prominent and classical simulation methods and software are introduced. The applications of molecular simulations in various directions of macromolecular science are then featured by representative systems, including self-assembly, crystallization, chemical reaction, and some typical non-equilibrium systems. This 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.

关键词

Keywords

Molecular simulationCoarse-grained molecular dynamicsMulti-scale methodPolymer physics

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