Hiromitsu Takaba, Applied Chemistry, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan, Yudai Ohta, Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, Tokyo, 113-8685, Japan, and Shin-ichi Nakao, Chemical System Engineerign, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, Tokyo, 113-8685, Japan.
Combinatorial simulation technique combined with a grand canonical ensemble Monte Carlo (GCMC), a dynamic Monte Carlo (DMC) and a principal component analysis are proposed to predict a transport property of binary mixtures in various zeolite-like porous membranes. We model a various morphological structure of zeolite-like porous membranes to estimate the separation factor and permeance for CO2/N2 mixture gas. The principal component analysis was carried out to predict the sorption properties of these morphological membranes using the calculation data from the GCMC. The DMC simulation was employed to estimate the separation factor and volume flux. The principal component analysis suggests that the separation factor strongly depends on the pore diameter in the direction of permeation and the diameter of adsorption site. The DMC calculation reveals that the membranes having seven membered oxygen ring (7MR) on the direction of permeation shows the high CO2 separation factor. Furthermore, the shorter distances between the adsorption sites gives the higher permeance. Consequently, the membrane structure having the separation factor >1000 and the high flux compared with the reported FAU type membrane are found.