Adsorption of small molecules in LTA zeolites. 1.NH3, CO2, and H2O in zeolite 4A

Article Abstract:

Force fields are developed for the calculation of adsorption of NH3, CO2, and H2O on zeolite 4A by performing Gibbs ensembles Monte Carlo simulations to fit experimental isotherms at 298 K. The results reveal that at low pressures, CO2 molecules adsorb with their longitudinal axis pointing toward the center of the supercage, whereas a higher pressures, the two oxygen atoms are equidistant from the Na atom in the binding site.

Industrial Gas Manufacturing, Nitrogenous Fertilizer Manufacturing, Industrial gases, Carbon Dioxide, Nitrogenous fertilizers, Ammonia

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Simulating the adsorption of binary and ternary mixtures of linear, branched and cyclic alkanes in zeolites

Article Abstract:

Monte Carlo simulations have been used to predict the adsorption isotherms at 300 and 600 K for binary and ternary mixtures of linear, branched, and cyclic alkanes in zeolites. A microscopic analysis of the adsorption locations and molecular conformations provides an explanation for the change in the selectivity of adsorption with temperature.

Usage, Alkanes, Monte Carlo method, Monte Carlo methods

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