study of CO2, N2 and CH4 adsorption in zeolites by Grand Canonical Monte Carlo simulation

We present a molecular model for the adsorption of CO2, N2, CH4, in zeolite Na-4A. Grand Canonical Monte Carlo simulation is used to study adsorption of nitrogen and methane and Carbon dioxide on new type of zeolites LTA (4A ) at temperature range 273–393 K and pressures up to 10000 kpa. Lennard-Jones potential and evaluation of thesimulation results are examined. The cvff force field was considered for methane and Carbon dioxide adsorption isotherm and Compass force field is used for simulation of nitrogen adsorption. Besides, the effects of temperature, pressure in unit cell on the adsorption isotherms are investigated, at constant temperature, pressure increases inabsorbed and Increasing pressure effect of pressure in absorption decreases. zeolite LTA simulated 96-silicate, aluminum 96 and 384 oxygen atom and includes 8 cells, which is considered to be three-dimensional