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Molecular Simulations in Macromolecular Science

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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.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (Nos. 22025302 and 21873053).

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing, 100084, China

    Duo Xu, Hai-Xiao Wan & Li-Tang Yan

  2. Beijing Research Institute of Chemical Industry, SINOPEC, Beijing, 100013, China

    Xue-Rong Yao & Juan Li

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  1. Duo Xu
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Correspondence to Li-Tang Yan.

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Biography

Li-Tang Yan received his Ph.D. in polymer physics and chemistry at Tsinghua University in 2007. Then he went to Bayreuth University in Germany as a Humboldt Research Fellow. In 2010, he joined Prof. Anna Balazs’ group at University of Pittsburgh in USA as a Postdoctoral Research Fellow. He returned to Tsinghua University as a faculty from May 2011, and now is a full professor with tenure. He leads a polymer theory and physics group working on polymer theory and simulation, soft condense matter physics, biophysics and nonequilibrium physics.

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Xu, D., Wan, HX., Yao, XR. et al. Molecular Simulations in Macromolecular Science. Chin J Polym Sci 41, 1361–1370 (2023). https://doi.org/10.1007/s10118-023-2968-5

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