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

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