Analysis of free energy functional density expansion theories
Analysis of free energy functional density expansion theories
复制标题
自由能泛函密度展开理论分析
DOI：
10.1080/00268970009483324
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发表时间：
2000
期刊：
影响因子：
--
通讯作者：
M. Sweatman
中科院分区：
文献类型：
--
作者：
M. Sweatman
在密度泛函形式中，密度展开理论经常被用来近似简单经典流体的亥姆霍兹自由能泛函。概述了密度膨胀理论的理论框架。然后分析了几种采用截断密度展开的密度泛函理论，并着重分析了它们的热力学性质。结果表明，在这些理论中，只有常用的平均场理论满足吉布斯吸附方程；其他理论的不一致是由于没有适当修改膨胀系数而截断了密度膨胀。讨论了截断密度展开的其他影响。
Density expansion theories are often used, within the density functional formalism, to approximate the Helmholtz free-energy functional of simple classical fluids. An overview of the theoretical framework of density expansion theories is presented. Several density functional theories that employ truncated density expansions are then analysed with attention focused on their thermodynamic properties. It is found that, of these theories, only the commonly used mean-field theory satisfies the Gibbs adsorption equation; the inconsistencies within the other theories arise from truncation of the density expansion without appropriate modification of the expansion coefficients. Other repercussions of truncating the density expansion are discussed.