Structure of penetrable sphere fluids and mixtures near a slit hard wall: a modified bridge density functional approximation.
The modified density functional theory, which is based both on the bridge density functional and the contact value theorem, has been proposed for the structural properties of penetrable sphere fluids and their mixtures near a slit hard wall. The Verlet-modified bridge function proposed by Choudhury and Ghosh [J. Chem. Phys. 119, 4827 (2003)] for one-component system has been extended for fluid mixtures. The radial distribution functions obtained from the Verlet-modified bridge function are in excellent agreement with computer simulations over a wide range of density and temperature and better than those obtained from the standard integral theories including the Percus-Yevick and hypernetted-chain closures. The calculated particle density distributions confined in a slit pore are also found to be reasonably good compared to the simulation data. Even for high density systems the accuracy of the hypernetted-chain and the mean-field approximation functionals increase with increasing temperature. However, the agreement between theory and simulation slightly deteriorates in the systems of low temperature.
Kim
Soon-Chul
SC
Department of Physics, Andong National University, Andong 760-749, Korea. sckim@andong.ac.kr
Seong
Baek-Seok
BS
Suh
Soong-Hyuck
SH