Molecular simulation of gas adsorption on LTA zeolite

Zeolites, as a sorbent, have a good loading capacity and stable structure to remove contaminants. In this study, using molecular simulation of adsorption of gases, ammonia, carbon dioxide and water vapor were investigated using LTA zeolite. The simulated LTA zeolite contains 96 silicates, 96 aluminum and 384 oxygen atoms, which is an attachment between Si and Al and is considered as three-dimensional. To create a load balance in zeolite, 96 sodium atoms are placed in the structure of LTA, and then placed on zeolite LTA, 14 calcium atoms and 29 sodium atoms And simulate their rate of absorption of pollutants during simulation. The potential used in this work includes Columbick, Lennard Jones and Buckingham, and its effects on simulation have been studied. Additionally, the effect of pressure and temperature on the absorption rate in the pressure range of 0.0001 to 100 kPa examined And the simulation results are compared with the laboratory data available in the references. The absorption tendency of zeolite LTA compounds is H2O > > NH3> CO2.

Keywords:

LTA zeolite , molecular simulation , adsorption , Monte Carlo