Molecular Dynamics Simulation of CO2 Adsorption and Diffusion in UTSA-16

Authors : Hossein Ghaseminejad, Fatemeh Sabzi

Pages : 135-135

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Publication Date : 2021-12-01

Article Type : Other

Abstract :Molecular dynamics simulation has been employed to calculate the amounts of adsorption and diffusion of CO2 in a type of MOF named UTSA-16. The UTSA-16 has been chosen in this work due to high active water molecules coordinated in its structure which strengthen CO2 interaction and enhances its sorption capacity. Effects of temperatures 298, 313 and 338 K and pressures up to 40 bar on the simulated adsorption properties and also on the diffusion coefficients have been elucidated. To shed light on the mechanism of microscopic phenomena, mean square displacement (MSD) and density profile analyses have been provided and discussed. It has been found that the amount of carbon dioxide adsorption increases with pressure enhancement and temperature reduction. The evaluation of density profile shows the disorder distribution of CO2 molecules through simulation box at lower pressure and their association in the center of the box at higher pressure. The slope of the MSD value increases with increasing pressure and decreasing temperature. As a result, CO2 diffusion coefficient decreases with temperature and increases with pressure.
Keywords : Adsorption, CO2, Diffusion, Molecular dynamics simulation, UTSA-16