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受限软椭球体流体的密度泛函理论研究

A density-functional theory study of the confined soft ellipsoid fluid.

作者信息

Cheung David L, Schmid Friederike

机构信息

Theoretische Physik, Universitat Bielefeld, D-33615 Bielefeld, Germany.

出版信息

J Chem Phys. 2004 May 15;120(19):9185-91. doi: 10.1063/1.1703522.

Abstract

A system of soft ellipsoid molecules confined between two planar walls is studied using classical density-functional theory. Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different Ansätze and the intermolecular interaction is incorporated using two different direct correlation functions (DCF's). The first is a numerical DCF obtained from simulations of bulk soft ellipsoid fluids and the second is taken from the Parsons-Lee theory. In both the isotropic and nematic phases the numerical DCF gives density and order parameter profiles in reasonable agreement with simulation. The Parsons-Lee DCF also gives reasonable agreement in the isotropic phase but poor agreement in the nematic phase.

摘要

利用经典密度泛函理论研究了限制在两个平面壁之间的软椭球分子体系。考虑了各向同性相和向列相。使用两种不同的近似方法评估过量自由能,并使用两种不同的直接相关函数(DCF)纳入分子间相互作用。第一种是从体相软椭球流体模拟中获得的数值DCF,第二种取自帕森斯 - 李理论。在各向同性相和向列相中,数值DCF给出的密度和序参量分布与模拟结果合理吻合。帕森斯 - 李DCF在各向同性相中也给出了合理的吻合,但在向列相中吻合较差。

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