Xh. Yi et al., MOLECULAR-DYNAMICS SIMULATION OF GAS-MIXTURES IN POROUS-MEDIA - I - ADSORPTION, The Journal of chemical physics, 108(5), 1998, pp. 2178-2188
In this paper and its sequel we report the results of Molecular Dynami
cs simulation of single component and binary gas mixtures in a porous
medium with interconnected pores. The porous medium used in the study
is a model pillared clay. In the present paper we study adsorption of
binary gas mixtures, and investigate in detail the effect of various f
actors, such as the morphology of the pore space and the adsorbent-ads
orbate interactions. A new mean-field statistical mechanical theory of
adsorption is developed, and shown to provide very accurate predictio
ns for the simulation results over wide ranges of the pressure, temper
ature and porosity of the system. (C) 1998 American Institute of Physi
cs.