Nitrogen adsorption on nanoporous zeolites studied by Grand Canonical Monte Carlo simulation

Abstract: Grand Canonical Monte Carlo simulation is used to study adsorption of nitrogen on new type of zeolites such as IHW, IWV, SIV, UFI, and MSE at temperature range 273–325K and pressures up to 50bars. The optimum parameters of Lennard–Jones potential are evaluated and their effects on the simulation results are examined. Besides, the effects of temperature, pressure, framework density (FD) and oxygen density in unit cell on the adsorption isotherms are investigated. Although, the adsorption of nitrogen is a complex function of pressure, temperature, and pore structure of zeolite, it is found that, at room temperature, the adsorption increases linearly with increasing pressure. The results show that IWV type of zeolite gives the greatest adsorption at sufficiently high pressure. At low pressure, the effect of oxygen density in simulation box on the adsorption isotherms is higher than pore diameter. At high pressure, the effect of temperature on the adsorption isotherm does not depend on structural composition of zeolites. [Copyright &y& Elsevier]