An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation.
An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation.
复制标题
DOI：
10.1063/1.2215603
复制
发表时间：
2006-07
期刊：
影响因子：
--
通讯作者：
T. Sumi;H. Sekino
中科院分区：
文献类型：
--
作者：
T. Sumi;H. Sekino
我们实现了一个相互作用的网站模型积分方程的刚性分子的密度泛函理论的基础上，明确考虑分子的取向。在积分方程的这种实现方式中，使用有效的求积方法执行分子取向的自由度的多重积分，使得在低密度的限制下精确地评估位点-位点对相关函数。我们将这种方法应用于Cl（2），HCl和H（2）O分子流体，已经研究了几个积分方程的研究，使用各种模型。从积分方程中得到的位-位对相关函数与模拟结果吻合得很好。为了考察积分方程的准确性，从积分方程和模拟计算中确定了表征分子流体微观结构的转动不变系数。
We implemented an interaction site model integral equation for rigid molecules based on a density-functional theory where the molecular orientation is explicitly considered. In this implementation of the integral equation, multiple integral of the degree of freedom of the molecular orientation is performed using efficient quadrature methods, so that the site-site pair correlation functions are evaluated exactly in the limit of low density. We apply this method to Cl(2), HCl, and H(2)O molecular fluids that have been investigated by several integral equation studies using various models. The site-site pair correlation functions obtained from the integral equation are in good agreement with the one from a simulation of these molecules. Rotational invariant coefficients, which characterize the microscopic structure of molecular fluids, are determined from the integral equation and the simulation in order to investigate the accuracy of the integral equation.