A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores

A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores

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...

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Veröffentlicht in:Molecular physics 1993-11, Vol.80 (4), p.885-897
Hauptverfasser: Cracknell, Roger F., Nicholson, David, Quirke, Nicholas
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creator Cracknell, Roger F.
Nicholson, David
Quirke, Nicholas
description 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., 96, 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.
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title A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores
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