Study of Carbon Dioxide, Methane and Nitrogen Adsorption on NUM-3a Using the Monte Carlo Simulation Method

Metal–organic frameworks (MOFs), or porous coordination polymers (PCPs) as anemerging crystalline materials, are constructed from metal ions (or metal clusters) as nodes andorganic ligands as linkers, which exhibit widespread applications in numerous of areas such ascatalysis[1] gas storage and separation [2] , drug delivery [3], and optical/electric/magnetic field[4].In this work, the adsorption of carbon dioxide, methane and nitrogen on NUM-3a werestudied using Grand Canonical Monte Carlo (GCMC) molecular simulations. By comparing thesimulated and experimental pure component isotherms was identified force field. The adsorptionisotherm of pure components was studied in different temperatures and pressures. The resultsshowed that adsorption of carbon dioxide was higher than methane and nitrogen. Isosteric heatsof adsorption CO2, CH4, and N2 gases were calculated and compared. The calculated isostericheats of adsorption are in the order CO2 > CH4 > N2. Preferred adsorption sites for studiedgases were studied at two different pressures. There are two adsorption locations in NUM-3a.The first adsorption site was the center of the cavity and the second adsorption site was thecarboxyl groups.

کلیدواژه ها:

Adsorption ، Grand Canonical Monte Carlo ، Force Field ، Isosteric heats of adsorption ، Preferred adsorption sites