文献类型：期刊文献

英文题名：Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

作者：Chen, Xueqian[1]; Feng, Wei[2]; Liu, Honglai[2]; Hu, Ying[2]

机构：[1] State Key Laboratory of Chemical and Engineering and Department of Physics, East China University of Science and Technology, Shanghai, China; [2] State Key Laboratory of Chemical and Engineering and Department of Chemistry, East China University of Science and Technology, Shanghai, China

年份：2016

卷号：114

期号：16-17

起止页码：2541

外文期刊名：Molecular Physics

收录：EI(收录号：20162202431886)

语种：英文

外文关键词：Entropy - Lattice theory - Local density approximation - Approximation theory - Ising model - Intelligent systems

摘要：In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT. ? 2016 Informa UK Limited, trading as Taylor & Francis Group.