Abstract
The mass transfer resistances of CH4 and CO2 transport through MOF HKUST-1 were intensively studied by molecular simulations. The corrected diffusivities increase as thickness increases in finite HKUST-1, and converge to the maximum in infinite crystalline. The interfacial resistance plays an essential role in total one, and weakens as HKUST-1 thickness increases. Under the same conditions, CO2 molecules suffer from stronger transport resistance than CH4 counterparts due to enhanced energy barriers, larger molecular weight, stronger interactions and freedom degree loss. The transport resistances decrease with loadings, opposite to trend of gas–gas interactions. The collisions of CH4 and CO2 molecules at high loadings are inclined to specular reflection, and enhance molecular collision, resulting in stronger permeability. Compared to CH4, CO2 exhibits 40% higher interface resistance under identical loading conditions. Such similar quantitative relationship also appears on critical membrane thickness, both of which are on the order of several tens of nanometers.
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