快速剪切下克雷默-格雷斯特模型熔体的反向非平衡分子动力学模拟

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL Journal of Chemical Theory and Computation Pub Date : 2024-10-16 DOI:10.1021/acs.jctc.4c01007

Tatsuma Oishi, Yusuke Koide, Takato Ishida, Takashi Uneyama, Yuichi Masubuchi, Florian Müller-Plathe

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摘要

尽管反向非平衡分子动力学（RNEMD）模拟方法已被广泛采用，但其适用范围仍有待讨论。在本研究中，我们首次针对克雷默-格雷斯特（Kremer-Grest）型链的无缠结熔体对该方法进行了系统研究。模拟结果表明，随着剪切速率的增加，温度和密度变得不均匀。然而，平均粘度与使用 SLLOD 方法在均匀温度和密度条件下得到的结果保持一致。我们还证实，温度和密度的不均匀性不会对聚合物的构象产生重大影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear

Although the reverse nonequilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against an unentangled melt of the Kremer-Grest type chain. The simulation results indicate that as the shear rate increases, the temperature and density become inhomogeneous. However, the average viscosity remains consistent with the results obtained using the SLLOD method under homogeneous temperature and density. We also confirm that the temperature-density inhomogeneity does not significantly affect polymer conformation.

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.