Performance Evaluation of a Number of Zeolite Adsorbents to Separate Hydrogen and Deuterium Gases in Binary Mixtures Using Grand Canonical Monte-Carlo Simulation

Separation based on the adsorption of hydrogen and deuterium molecules in the binary mixtures were carried out by fifteen different zeolites at 77K and the ambient pressure using the classical Grand-Canonical Mont-Carlo simulation method. To simulate hydrogen and deuterium gases, their three-sites models were used to consider the effect of 77K as cryo-temperature. The separation factor was calculated based on the amount of adsorption of hydrogen and deuterium gases, the probability of energy distribution in the nano-cavities of zeolites and intermolecular, electrostatic, and van der Waals energies and the total energy of all systems were calculated. The results have shown that some zeolites, such as VSV, ZON, ACO and EUO, have a better ability to separate hydrogen and deuterium molecules with separation values between 1.28 and 1.46. Also, the temperature factor as a thermodynamic parameter as well as the chemistry of the nanometer cavities of zeolites and the shape variety of cavities in a zeolite can be effective on the adsorption of gases and therefore in their separation.