A GRAND-CANONICAL MONTE-CARLO STUDY OF LENNARD-JONES MIXTURES IN SLIT SHAPED PORES

被引：128

作者：

CRACKNELL, RF ^{[1
]}

NICHOLSON, D ^{[1
]}

QUIRKE, N ^{[1
]}

机构：

[1] UNIV SOUTHAMPTON,DEPT CHEM,SOUTHAMPTON SO9 5NH,HANTS,ENGLAND

来源：

MOLECULAR PHYSICS | 1993年 / 80卷 / 04期

关键词：

D O I：

10.1080/00268979300102741

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 grand-canonical Monte Carlo (GCMC) technique has been used for simulating the adsorption of mixtures in slit pores with graphite properties. Spherical Lennard-Jones models were used to model methane and ethane at super critical temperatures. A GCMC algorithm for mixtures which included attempts to change identities of particles was found to be more effective than conventional GCMC. Results were compared with density functional theory (DFT) calculations of Tan and Gubbins (1992; J. phys. Chem., %, 845) and with ideal adsorbed solution theory (IAST) isotherms derived from single component data. Our simulation results were found to agree qualitatively rather than quantitatively with the DFT mixture results, the IAST was found to work well for the system studied. Adsorption selectivity was found to depend on packing considerations as well as the relative potential well depths of the adsorbate wall interactions.

引用

页码：885 / 897

页数：13

共 20 条

[1]

[Anonymous], 1992, FUNDAMENTALS INHOMOG

[2]

[Anonymous], 1974, INTERACTION GASES SO

[3]

[Anonymous], 1982, COMPUTER SIMULATION

[4]

FINN JE, 1992, MOL PHYS, V72, P661

[5] ON THE HARD-SPHERE PLUS ATTRACTIVE MEAN FIELD APPROXIMATION FOR INHOMOGENEOUS FLUIDS [J].

FISCHER, J ;

HEINBUCH, U ;

WENDLAND, M .

MOLECULAR PHYSICS, 1987, 61 (04) :953-961

[6] DENSITY FUNCTIONAL MODELS FOR INHOMOGENEOUS HARD-SPHERE FLUIDS [J].

GROOT, RD .

MOLECULAR PHYSICS, 1987, 60 (01) :45-63

[7] MONTE-CARLO SIMULATION OF BINARY GAS-ADSORPTION IN ZEOLITE CAVITIES [J].

KARAVIAS, F ;

MYERS, AL .

MOLECULAR SIMULATION, 1991, 8 (1-2) :51-72

[8] BINARY VAPOR MIXTURES ADSORBED ON A GRAPHITE SURFACE - A COMPARISON OF MEAN FIELD DENSITY FUNCTIONAL THEORY WITH RESULTS FROM MONTE-CARLO SIMULATIONS [J].

KIERLIK, E ;

ROSINBERG, M ;

FINN, JE ;

MONSON, PA .

MOLECULAR PHYSICS, 1992, 75 (06) :1435-1454

[9] FREE-ENERGY DENSITY FUNCTIONAL FOR THE INHOMOGENEOUS HARD-SPHERE FLUID - APPLICATION TO INTERFACIAL ADSORPTION [J].

KIERLIK, E ;

ROSINBERG, ML .

PHYSICAL REVIEW A, 1990, 42 (06) :3382-3387

[10] DENSITY-FUNCTIONAL THEORY FOR INHOMOGENEOUS FLUIDS - ADSORPTION OF BINARY-MIXTURES [J].

KIERLIK, E ;

ROSINBERG, ML .

PHYSICAL REVIEW A, 1991, 44 (08) :5025-5037

← 1 2 →