Title: Membrane separation study for methane-hydrogen gas mixtures by molecular simulations
Author(s):

	T. Kovács (Department of Physical Chemistry, University of Pannonia, P. O. Box 158, Veszprém, H-8201, Hungary) ,
	S. Papp (Department of Physical Chemistry, University of Pannonia, P. O. Box 158, Veszprém, H-8201, Hungary) ,
	T. Kristóf (Department of Physical Chemistry, University of Pannonia, P. O. Box 158, Veszprém, H-8201, Hungary)

Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The intermolecular potential models for the investigated CH₄ and H₂ gases were taken from literature. For different zeolites, the same atomic (Si and O) interaction parameters were used, and the membranes were constructed according to their real (MFI, LTA, or DDR) crystal structures. A realistic nature of the applied potential parameters was tested by performing equilibrium adsorption simulations and by comparing the calculated results with the data of experimental adsorption isotherms. The results of transport simulations carried out at 25°C and 125°C, and at 2.5, 5 or 10 bar clearly show that the permeation selectivities of CH₄ are higher than the corresponding permeability ratios of pure components, and significantly differ from the equilibrium selectivities in mixture adsorptions. We experienced a transport selectivity in favor of CH₄ in only one case. A large discrepancy between different types of selectivity data can be attributed to dissimilar mobilities of the components in a membrane, their dependence on the loading of a membrane, and the unlike adsorption preferences of the gas molecules.

Key words: gas permeation, zeolite membrane, steady-state, molecular dynamics
PACS: 02.70.Ns, 07.05.Tp, 68.43.-h, 68.43.Jk

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