Diffusion of CO2 from a Gaseous Mixture through UTSA-16
Volume Title: 1
1Department of Chemical Engineering, Shiraz University of Technology, Modarres Blv., Shiraz
2Department of Chemical Engineering, Shiraz University of Technology, Shiraz 71555-313, Iran
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.