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• W2016888014 abstract "Gas separations with faujasite zeolite membranes have been examined using the method of molecular dynamics. Two binary mixtures are investigated, oxygen/nitrogen and nitrogen/carbon dioxide. These mixtures have been found experimentally to exhibit contrasting behavior. In O2/N2 mixtures the ideal selectivity (pure systems) is higher than the mixture selectivity, while in N2/CO2 the mixture selectivity is higher than the ideal selectivity. One of the key goals of this work was to seek a fundamental molecular level understanding of such divergent behavior. Our simulation results (using previously developed intermolecular models for both the gases and zeolites investigated) were found to replicate this experimental behavior. By examining the loading of the membranes and the diffusion rates inside the zeolites, we have been able to explain such contrasting behavior of O2/N2 and N2/CO2 mixtures. In the case of O2/N2 mixtures, the adsorption and loading of both O2 and N2 in the membrane are quite competitive, and thus the drop in the selectivity in the mixture is primarily the result of oxygen slowing the diffusion of nitrogen and nitrogen somewhat increasing the diffusion of oxygen when they pass through the zeolite pores. In N2/CO2 systems, CO2 is rather selectively adsorbed and loaded in the zeolite, leaving very little room for N2 adsorption. Thus although N2 continues to have a higher diffusion rate than CO2 even in the mixture, there are so few N2 molecules in the zeolite in mixtures that the selectivity of the mixture increases significantly compared to the ideal (pure system) values. We have also compared simulation results with hydrodynamic theories that classify the permeance of membranes to be either due to surface diffusion, viscous flow, or Knudsen diffusion. Our results show surface diffusion to be the dominant mode, except in the case of N2/CO2 binary mixtures where Knudsen diffusion also makes a contribution to N2 transport." @default.
• W2016888014 created "2016-06-24" @default.
• W2016888014 creator A5067849119 @default.
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• W2016888014 date "2004-03-01" @default.
• W2016888014 modified "2023-10-16" @default.
• W2016888014 title "Molecular dynamics simulations of gas separations using faujasite-type zeolite membranes" @default.
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• W2016888014 doi "https://doi.org/10.1063/1.1645771" @default.
• W2016888014 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15267348" @default.
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