Simple integral equation and density functional study of a hard sphere fluid in a pore formed by two hard walls

被引:18
作者
Henderson, D [1 ]
Sokolowski, S
Wasan, DT
机构
[1] Brigham Young Univ, Dept Chem & Biochem, Provo, UT 84602 USA
[2] Marie Curie Sklodowska Univ, Fac Chem, Dept Modelling Physicochem Proc, PL-20031 Lublin, Poland
[3] IIT, Dept Chem Engn, Chicago, IL 60616 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 16期
关键词
D O I
10.1021/jp973444z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structure of a hard sphere fluid in a pore formed by two parallel hard walls is studied as a function of the separation of the walls using the singlet theory of Henderson et al, and Lozada-Cassou with the Percus-Yevick (PY) and hypernetted chain (HNC) closures, which were studied previously, and a modified version of the Verlet (MV) closure. In addition, the density functional formalism of Tarazona et al. (TME) is employed. As noted earlier, the singlet theory yields poor results when the PY and HNC closures are used but yields quite good results when the MV closure is used. The TME approach also yields good results. The MV and singlet theory results are comparable in accuracy with those obtained from the second-order PY (PY2) theory but are much less demanding computationally.
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页码:3009 / 3011
页数:3
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