Molecular dynamics calculations of transport coefficients
Molecular dynamics calculations of transport coefficients
复制标题
输运系数的分子动力学计算
DOI：
10.1080/00268978700101041
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发表时间：
1987
期刊：
影响因子：
--
通讯作者：
L. Verlet
中科院分区：
文献类型：
--
作者：
D. Lévesque;L. Verlet
在这篇文章中，给出了一个彻底的讨论中所涉及的各种错误计算的输运系数的分子动力学模拟使用久保公式。为此，分子动力学数据的统计误差直接估计通过计算的均方差的结果进行的几个模拟的粒子通过Lennard-Jones势或短程软核势相互作用的系统的各种热力学状态。4000个粒子与软核势相互作用的系统的横向和纵向相关函数的分析证实，在凝固线附近，除了短暂的剪切模式外，还出现了特定的长寿命模式，引起了类似固体的行为。
In this article a thorough discussion is given of the various errors involved in the computation of the transport coefficient obtained by molecular dynamics simulations using the Kubo formulae. For this, the statistical error of the molecular dynamic data is directly estimated by calculating the mean square deviation of the results of several simulations performed for various thermodynamic states of systems of particles interacting through a Lennard-Jones potential or a short ranged soft-core potential. The analysis of the transverse and longitudinal correlation functions of systems of 4000 particles interacting with a soft core potential confirms that, in the immediate vicinity of the solidification line, there appear, in addition to the short lived shear modes, specific long lived ones, evocative of a solid-like behaviour.