A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores
- 1 November 1993
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 80 (4), 885-897
- https://doi.org/10.1080/00268979300102741
Abstract
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.Keywords
This publication has 16 references indexed in Scilit:
- Binary vapour mixtures adsorbed on a graphite surface: A comparison of mean field density functional theory with results from Monte Carlo simulationsMolecular Physics, 1992
- Monte Carlo Simulation of Binary Gas Adsorption in Zeolite CavitiesMolecular Simulation, 1991
- Density-functional theory for inhomogeneous fluids: Adsorption of binary mixturesPhysical Review A, 1991
- Prediction of gas adsorption in 5a zeolites using Monte Carlo simulationAIChE Journal, 1991
- Monte Carlo studies of selective adsorption on solid surfaces: Adsorption from vapour mixturesMolecular Physics, 1991
- Lennard-Jones mixtures in slit-like pores: a comparison of simulation and density-functional theoryMolecular Physics, 1990
- Free-energy density functional for the inhomogeneous hard-sphere fluid: Application to interfacial adsorptionPhysical Review A, 1990
- Density functional models for inhomogeneous hard sphere fluidsMolecular Physics, 1987
- Density-functional theory for inhomogeneous fluids: Application to wettingPhysical Review A, 1985
- Thermodynamics of mixed‐gas adsorptionAIChE Journal, 1965