Advanced Thermostats for Molecular Dynamics

IF 0.3 4区综合性期刊 Q4 MULTIDISCIPLINARY SCIENCES

Comptes Rendus De L Academie Bulgare Des Sciences Pub Date : 2023-10-01 DOI:10.7546/crabs.2023.09.04

Roumen Tsekov

引用次数: 0

Abstract

Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in detail, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.

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先进的分子动力学恒温器

在严格朗之万动力学的基础上，提出了先进的分子动力学恒温器。由于后者详细地解释了子系统-浴池的相互作用，因此浴池的各向异性和非均匀性通过相关的摩擦张量来描述。所建立的模型较好地反映了子系统演化的相对论动力学以及在高温下高速大动量粒子可能发生的非线性摩擦。

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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来源期刊

Comptes Rendus De L Academie Bulgare Des Sciences 综合性期刊-综合性期刊

CiteScore

0.60

自引率

33.30%

发文量

181

审稿时长

3-6 weeks

期刊介绍： Founded in 1948 by academician Georgy Nadjakov, "Comptes rendus de l’Académie bulgare des Sciences" is also known as "Доклади на БАН","Доклады Болгарской академии наук" and "Proceeding of the Bulgarian Academy of Sciences". If applicable, the name of the journal should be abbreviated as follows: C. R. Acad. Bulg. Sci. (according to ISO)