硬壁狭缝中流体密度分布的密度泛函理论  

Density Functional Theory for Density Profile of Fluid Confined in Slit

作　　者：张书令[1] 蔡钧[1] 刘洪来[1] 胡英[1] 

机构地区：[1]华东理工大学化学系

出　　处：《华东理工大学学报（自然科学版）》2002年第3期274-277,共4页Journal of East China University of Science and Technology

基　　金：国家自然科学基金 ( 2 973 6 1 70 ;2 0 0 2 5 6 1 8) ;教育部博士点专项科研基金 ( 1 9990 2 5 1 0 3 ) ;上海市教委曙光计划资助课题

摘　　要：采用密度泛函展开理论对位于两硬壁之间的硬球流体及 Lennard- Jones( L- J)流体密度分布进行了研究 ,并与计算机模拟结果进行了比较。对于硬球流体 ,理论值与模拟值相吻合 ,只有密度较高时在壁面附近略有差别 ;而对于 L- J流体 ,当 T* 很高时 ,理论计算和模拟的吻合程度接近于硬球流体 ,而当 T*偏低时 。Density expansion method of density functional theory was applied to the study of the hard sphere fluid and the L J fluid confined between two parallel planar walls. The density profiles obtained are compared with the results of Monte Carlo simulation of canonical ensemble. The agreement is good for the hard sphere fluid except which nearby the wall at the high density. For the L J fluid, the agreement is as good as it for the hard sphere at higher T * and is poor at lower T *.

关 键 词：硬壁狭缝 流体密度分布 密度泛函理论 非均匀流体 MONTECARLO模拟 相平衡 

分 类 号：O642.42[理学—物理化学]