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淬火退火密度泛函理论在硬棒基质中硬棒的界面行为。

Quenched-annealed density functional theory for interfacial behavior of hard rods at a hard rod matrix.

机构信息

Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom.

出版信息

J Chem Phys. 2009 Dec 7;131(21):214705. doi: 10.1063/1.3267728.

Abstract

We consider a system of mobile hard rods that are immersed in an isotropic matrix of hard rods with quenched positions and orientations. Using quenched-annealed density functional theory the disorder-averaged excess free energy functional is approximated by an Onsager second virial form, which is valid in the limit of large length-to-thickness aspect ratio of the particles. We find that inside the bulk isotropic matrices the isotropic-nematic phase transition occurs at higher values of the chemical potential than in the pure system, shifted proportionally to the product of the matrix density and the matrix-fluid excluded volume. We investigate adsorption and penetration behavior of the annealed rods at the planar surface of a porous rod matrix, considering both perpendicular and parallel boundary conditions of the nematic director far from the surface.

摘要

我们考虑一个浸没在各向同性硬棒基体中的移动硬棒系统,这些硬棒具有被猝灭的位置和取向。利用被猝灭-退火密度泛函理论,通过昂萨格第二维里形式来近似计算无序平均超额自由能泛函,该形式在粒子的长厚比很大的极限下是有效的。我们发现,在各向同性基体内部,各向同性-向列相转变发生在比纯体系更高的化学势值处,这与基体密度和基体-流体排斥体积的乘积成比例地偏移。我们研究了在多孔棒基体的平面表面上,退火棒的吸附和渗透行为,考虑了在远离表面时,向列指向矢的边界条件为垂直和平行两种情况。

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