TY - JOUR

T1 - An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation

AU - Sumi, Tomonari

AU - Sekino, Hideo

N1 - Funding Information:
This work was partly supported by Grant-in-Aid for Science Research from the Ministry of Education, Culture, Sports, Science and Technology (No. 17300094) and CREST-JST.
Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.

PY - 2006

Y1 - 2006

N2 - 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 C12, HCl, and H2O 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.

AB - 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 C12, HCl, and H2O 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.

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U2 - 10.1063/1.2215603

DO - 10.1063/1.2215603

M3 - Article

AN - SCOPUS:33746275459

VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 034509

ER -