物理化学学报2002，Vol.18Issue(8)：699-704,6.
一个新的桥泛函及其在非均一流体密度泛函理论中的应用
A New Bridge Functional and Its Application to Density Functional Approach for Non-uniform Fluid
摘要
Abstract
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.关键词
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Key words
Density functional theory/Bridge functional/Adhesive hard sphere fluid/Integral equation theory/Hard sphere fluid分类
化学化工引用本文复制引用
周世琦,张晓祺..一个新的桥泛函及其在非均一流体密度泛函理论中的应用[J].物理化学学报,2002,18(8):699-704,6.基金项目
湖南省自然科学基金(01JJY3007)及湖南省教育厅省属高校科研基金(01C338)资助项目 （01JJY3007）
