Computer Simulation of the N2 and O2 Adsorption Properties of Zeolite Ag,Li-LSX

Pressure swing adsorption (PSA) is an important process in chemical industry that relies on air separation using zeolites. The type of zeolite and extra framework cations affect the efficiency of the PSA. In this work the Grand Canonical Monte Carlo (GCMC) method is used to study the gas adsorption properties of zeolite in the presence of silver ions. This is the first simulation of the adsorption properties of such zeolite structures. To obtain appropriate simulation parameters (e.g. the depth of the potential well (ε), and the finite distance at which the interparticle potential is zero (σ)), adsorption isotherms for nitrogen and oxygen on Li-LSX and nitrogen on Ag2.0Li- LSX are calculated and compared against existing experimental data. Using these simulation parameters, adsorption properties of nitrogen on Li-LSX and Ag2.0,Li-LSX are numerically obtained for different pressures from 1 to 5 atmosphere at 300 K. Simulated results show that the adsorption is enhanced in the presence of silver cation along with Li cations.

Keywords:

Zeolite , Pressure swing adsorption , GCMC simulation , Ag , Li-LSX