首页> 中文期刊> 《物理化学学报》 >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

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

         

摘要

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.%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.

著录项

相似文献

  • 中文文献
  • 外文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号