液体氯仿的分子动力学模拟

Myron W. Evans
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引用次数: 4

摘要

利用5 × 5的Lennard-Jones原子-原子势,在每个原子位置上带部分电荷,对CHCl3进行了分子动力学模拟。热力学和光谱性质已经计算出来,以便与一系列实验测量结果进行直接比较。总的来说,考虑到所使用的对势的半经验性质,一致性是好的。以这种方式检查了模拟的效率,可以使用该算法来研究液体CHCl3的分子特性,这些特性不容易用实验或纯(非数值)理论方法检测到。本文用< A(o)B(t) >类型的一系列混合自相关函数来研究:A) CHCl3液相中的非高斯效应;B)非线性效应;C)旋转/平移效应太微妙,无法用目前的光谱方法检测。很明显,经典的布朗运动理论[12]需要发展,因为模拟表明,不可能将旋转和平移的条件概率密度函数分解为纯粹的组成部分。如果在足够的密度范围内测量CHCl3蒸气的第二次介电系数,则可以改善对电位。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular dynamics simulation of liquid chloroform

A molecular dynamics simulation of CHCl3 is reported using a 5 × 5 Lennard-Jones atom-atom potential with partial charges at each atomic site. Thermodynamic and spectral properties have been computed for direct comparison with a range of experimental measurements. In general the agreement is good, given the semi-empirical nature of the pair potential used. Having checked the efficiency of the simulation in this way it is possible to use the algorithm to investigate molecular properties of liquid CHCl3 which are not easily detectible with experimental or purely (non-numerical) theoretical methods. A range of mixed autocorrelation functions of the type 〈A(o)B(t)〉 has been used in this way to investigate: a) non Gaussian effects in the liquid state of CHCl3; b) non-linear effects; c) rotation/translation effects too subtle for detection with present-day spectroscopic methods. It is clear that the classical theory of the Brownian motion [12] is in need of development because the simulation shows that it is not possible to factorise conditional probability density functions of rotation and translation into purely constituent parts. The pair-potential could be improved if measurements on the second dielectric virial coefficient of CHCl3 vapour were to become available over a sufficient range of density.

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