物理化学学报
物理化學學報
물이화학학보
ACTA PHYSICO-CHIMICA SINICA
2002年
8期
699-704
,共6页
密度泛函理论%桥泛函%缔合硬球流体%积分方程理论%硬球流体
密度汎函理論%橋汎函%締閤硬毬流體%積分方程理論%硬毬流體
밀도범함이론%교범함%체합경구류체%적분방정이론%경구류체
Density functional theory%Bridge functional%Adhesive hard sphere fluid%Integral equation theory%Hard sphere fluid
基于对OZ方程的渐近行为与Taylor级数展开的分析,提出了一个新的桥泛函,桥泛函被表达为间接相关函数的函数,Taylor级数展开的重整化导致了一个可调参数,通过将所提出的桥泛函与一个最近提出的密度泛函理论方法学,以及单个硬墙的sum规则结合,可以确定可调参数.所提出的桥泛函能预言如下非均一流体的密度分布:硬球流体接近一个硬墙与在球形空隙内,Lennard-Jones流体与缔合硬球流体在两个硬墙之内.理论预言与文献所报导的模拟数据符合很好.
基于對OZ方程的漸近行為與Taylor級數展開的分析,提齣瞭一箇新的橋汎函,橋汎函被錶達為間接相關函數的函數,Taylor級數展開的重整化導緻瞭一箇可調參數,通過將所提齣的橋汎函與一箇最近提齣的密度汎函理論方法學,以及單箇硬牆的sum規則結閤,可以確定可調參數.所提齣的橋汎函能預言如下非均一流體的密度分佈:硬毬流體接近一箇硬牆與在毬形空隙內,Lennard-Jones流體與締閤硬毬流體在兩箇硬牆之內.理論預言與文獻所報導的模擬數據符閤很好.
기우대OZ방정적점근행위여Taylor급수전개적분석,제출료일개신적교범함,교범함피표체위간접상관함수적함수,Taylor급수전개적중정화도치료일개가조삼수,통과장소제출적교범함여일개최근제출적밀도범함이론방법학,이급단개경장적sum규칙결합,가이학정가조삼수.소제출적교범함능예언여하비균일류체적밀도분포:경구류체접근일개경장여재구형공극내,Lennard-Jones류체여체합경구류체재량개경장지내.이론예언여문헌소보도적모의수거부합흔호.
To extend the recently proposed density functional theory(DFT)methodology to non-uniform non-hard sphere fluid, a new bridge functional as a function of indirect correlation function was proposed, which was based on analysis on the asymptotic behavior of the Ornstein-Zernike equation system and the Taylor expansion series whose re-normalization resulted in an adjustable parameter determined by combining the new bridge functional with the DFT methodology to make the contact density from a single hard wall satisfy the sum rule. The combination of the new bridge functional and the DFT methodology predicted well the density distribution profile of hard sphere fluid near a hard wall or confined in a spherical cavity, Lennard-Jones fluid and adhesive hard sphere fluid confined between two hard walls when compared with the available computer simulation data.
