PREDICTION OF ADSORPTION OF XENON IN ZEOLITE NAA WITH MOLECULAR DENSITY-FUNCTIONAL THEORY

被引：10

作者：

MITCHELL, MC ^{[1
]}

MCCORMICK, AV ^{[1
]}

DAVIS, HT ^{[1
]}

机构：

[1] UNIV MINNESOTA, DEPT CHEM ENGN & MAT SCI, MINNEAPOLIS, MN 55455 USA

来源：

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER | 1995年 / 97卷 / 02期

关键词：

D O I：

10.1007/BF01307488

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The Tarazona model of molecular density functional theory is used to determine the adsorption isotherm and the density distribution of xenon atoms in zeolite NaA. We consider the alpha cage of NaA to be fully three-dimensional and we introduce a basis set for the density distribution to make the solution computationally tractable. The results of this density functional theory model are compared to previous results of grand canonical Monte Carlo simulations for the same system.

引用

页码：353 / 360

页数：8

共 27 条

[1] WHAT IS LIQUID - UNDERSTANDING STATES OF MATTER [J].

BARKER, JA ;

HENDERSON, D .

REVIEWS OF MODERN PHYSICS, 1976, 48 (04) :587-671

[2] THE STRUCTURE OF FLUIDS CONFINED TO SPHERICAL PORES - THEORY AND SIMULATION [J].

CALLEJA, M ;

NORTH, AN ;

POWLES, JG ;

RICKAYZEN, G .

MOLECULAR PHYSICS, 1991, 73 (05) :973-983

[3] THERMODYNAMIC PROPERTIES OF A RIGID-SPHERE FLUID [J].

CARNAHAN, NF ;

STARLING, KE .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (02) :600-&

[4] WEIGHTED-DENSITY-FUNCTIONAL THEORY OF INHOMOGENEOUS LIQUIDS AND THE FREEZING TRANSITION [J].

CURTIN, WA ;

ASHCROFT, NW .

PHYSICAL REVIEW A, 1985, 32 (05) :2909-2919

[5] MODIFIED WEIGHTED-DENSITY-FUNCTIONAL THEORY OF NONUNIFORM CLASSICAL LIQUIDS [J].

DENTON, AR ;

ASHCROFT, NW .

PHYSICAL REVIEW A, 1989, 39 (09) :4701-4708

[6] RELATIONSHIP BETWEEN FREE-ENERGY DENSITY FUNCTIONAL, BORN-GREEN-YVON, AND POTENTIAL DISTRIBUTION APPROACHES FOR INHOMOGENEOUS FLUIDS [J].

FISCHER, J ;

HEINBUCH, U .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (03) :1909-1913

[7]

Hirschfelder JO, 1954, MOL THEORY GASES LIQ

[8] GENERALIZED VANDERWAALS THEORY .6. APPLICATION TO ADSORPTION [J].

JOHNSON, M ;

NORDHOLM, S .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (04) :1953-1957

[9] HYBRID WDA - A WEIGHTED-DENSITY APPROXIMATION FOR INHOMOGENEOUS FLUIDS [J].

LEIDL, R ;

WAGNER, H .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (05) :4142-4148

[10] DENSITY-FUNCTIONAL THEORY OF NONUNIFORM CLASSICAL LIQUIDS - AN EXTENDED MODIFIED WEIGHTED-DENSITY APPROXIMATION [J].

LIKOS, CN ;

ASHCROFT, NW .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (11) :9090-9102

← 1 2 3 →