화학공학소재연구정보센터
Journal of Colloid and Interface Science, Vol.290, No.2, 364-372, 2005
Extending the simple weighted density approximation for a hard-sphere fluid to a Lennard-Jones fluid II. Application
A simple weighted density approximation (SWDA) was extended to nonuniform Lennard-Jones fluids by following the spirit of a partitioned density function theory [S. Zhou, Phys. Rev. E 68 (2003) 061201] and mapping the hard-core part onto an effective hard-sphere fluid whose higher order terms beyond the second order of the functional perturbation expansion are treated by the SWDA. The resultant DFT formalism performs well for Lennard-Jones fluids under the influence of diverse external fields. With the present DFT formalism, we investigate in detail the structure and adsorption properties of a low-density U gas in a spherical cavity with a wall consisting of hard-sphere or LJ particles. It was found that when the cavity wall exerts an attractive external potential on the U particles in the cavity, the excess adsorption decreases as the temperature increases, while when the cavity wall exerts a hard repulsive external potential on the U particles in the cavity, the excess adsorption increases as the temperature increases. (c) 2005 Elsevier Inc. All rights reserved.