diffusion of co2 from a gaseous mixture through utsa-16

Metal-organic framework (mof) utsa-16 as a gas adsorbent can adsorb co, ch4 and specially co2# in this work, the utilization of utsa-16 for co2 capture from a gaseous mixture have been studied with molecular dynamics simulation to evaluate the diffusion of co2# three opertating temperatures (298, 313 and 338 k ) have been applied to evaluate the temperature effect on the amount of co2 diffusion through utsa-16# the results show that the highest carbon dioxide uptake occurs when the temperature is low, i#e# 298 k# different analyses such as diffusion coefficient and radial distribution function show that utsa-16 is a capable adsorbent for co2 adsorption#