A Self-Consistent Density-Functional Approach for Homogeneous and Inhomogeneous Classical Fluids(Condensed matter: structure and mechanical and thermal properties)

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概要

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• A self-consistent density-functional theory (DFT) for homogeneous and inhomogeneous classical fluids is presented using the density-functional Taylor expansion of an effective density that is introduced to describe the intrinsic excess free-energy functional. The first-order density expansion of the effective density around the uniform bulk density provides the same intrinsic excess chemical potential as the weighted density-functional approach proposed by Patra and Ghosh [J. Chem. Phys. 116 (2002) 8509]. The density-expansion coefficient is determined in a self-consistent manner by using Percus' relation between the pair correlation function and the density distribution function. The pair correlation functions for hard-sphere (HS) and Lennard-Jones (LJ) fluids as well as one-component plasma obtained from the self-consistent DFT are compared with the simulation results. The DFT with the self-consistent expansion coefficient is applied to calculate density distribution functions for the inhomogeneous fluids, interacting via the HS and LJ potentials, under external fields such as confinement in several geometries.

• 社団法人日本物理学会の論文
• 2008-03-15

著者

• Sekino Hideo

  Department Of Knowledge-based Information Engineering Toyohashi University Of Technology:crest Japan

• Sumi Tomonari

  Department of Knowledge-based Information Engineering, Toyohashi University of Technology

• Sumi Tomonari

  Department of Knowledge-based Information Engineering, Toyohashi University of Technology:CREST, Japan Science and Technology Agency

関連論文

• A Self-Consistent Density-Functional Approach for Homogeneous and Inhomogeneous Classical Fluids(Condensed matter: structure and mechanical and thermal properties)

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