Molecular Simulations in Macromolecular Science

D Xu and HX Wan and XR Yao and J Li and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE (2023).

DOI: 10.1007/s10118-023-2968-5

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.

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