Enhanced KR-Fundamental Measure Functional for Inhomogeneous Binary and Ternary Hard Sphere Mixtures
Enhanced KR-Fundamental Measure Functional for Inhomogeneous Binary and Ternary Hard Sphere Mixtures
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DOI：
10.1088/0253-6102/55/1/10
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发表时间：
2011-01
影响因子：
3.1
通讯作者：
Shiqi Zhou
中科院分区：
文献类型：
--
作者：
Shiqi Zhou
详细阐述了一种增强的KR - 基本度量泛函（FMF），并将其用于研究靠近平面硬壁或限制在间隔一定距离的两个平面硬壁之间的二元及三元硬球流体。为便于比较，当前增强的KR - FMF分别结合了近期的三阶状态方程（EOS）以及Boublik对Kolafa硬球混合物EOS的扩展。结果表明，在增强的KR - FMF框架下，这两个版本的EOS给出的密度分布相似，但三阶EOS比BK EOS与精确的标度粒子理论（SPT）关系更为一致。增强的KR - FMF - 三阶EOS预测结果与不同时期得出的相应密度分布之间的广泛比较表明，与其他可用的密度泛函近似（DFAs）相比，当前增强的KR - FMF - 三阶EOS表现出色。存在两种异常情况，所研究的所有DFAs得出的密度分布都与这两种情况有显著偏差；然而，随后针对与这两种异常情况类似的状态条件进行的新计算机模拟结果与当前增强的KR - FMF - 三阶EOS非常吻合。本文指出：（i）本文详细阐述的、原KR - FMF特有的 “简单” 替换，即使在处理非均匀混合物时仍然有效；（ii）三阶EOS的高精度和自洽性似乎使得KR - FMF - 三阶EOS可应用于更严苛的状态条件；（iii）“简单” 替换使得原KR - FMF能非常容易地与未来更精确但可能更复杂的硬球混合物EOS相结合。
An enhanced KR-fundamental measure functional (FMF) is elaborated and employed to investigate binary and ternary hard sphere fluids near a planar hard wall or confined within two planar hard walls separated by certain interval. The present enhanced KR-FMF incorporates respectively, for aim of comparison, a recent 3rd-order expansion equation of state (EOS) and a Boublik's extension of Kolafa's EOS for HS mixtures. It is indicated that the two versions of the EOS lead to, in the framework of the enhanced KR-FMF, similar density profiles, but the 3rd-order EOS is more consistent with an exact scaled particle theory (SPT) relation than the BK EOS. Extensive comparison between the enhanced KR-FMF-3rd-order EOS predictions and corresponding density profiles produced in different periods indicates the excellent performance of the present enhanced KR-FMF-3rd-order EOS in comparison with other available density functional approximations (DFAs). There are two anomalous situations from whose density profiles all DFAs studied deviate significantly; however, subsequent new computer simulation results for state conditions similar to the two anomalous situations are in very excellent agreement with the present enhanced KR-FMF-3rd-order EOS. The present paper indicates that (i) the validity of the "naive" substitution elaborated in the present paper and peculiar to the original KR-FMF is still in operation even if inhomogeneous mixtures are being dealt with; (ii) the high accuracy and self-consistency of the third order EOS seem to allow for application of the KR-FMF-third order EOS to more severe state conditions; and (iii) the "naive" substitution enables very easy the combination of the original KR-FMF with future's more accurate but potentially more complicated EOS of hard sphere mixtures.