Computer Simulation of the Gas Separation Properties of Zeolite Li-X

The criteria determining the effectiveness of a particular zeolite for gas separation are the physical pore size and the location, size, and charge of any cations present. To date the experimentalist has had to use a great deal of intuition when selecting a zeolite for a specific use. Computer modelling of such systems, using a Grand Canonical Monte Carlo method, has been successful in elucidating the behaviour of adsorbates in a wide range of systems. Successful predictions for adsorption isotherms for nitrogen, oxygen and argon have been previously reported by the authors for zeolites A, X and Y with calcium and sodium cations. The aim of the work reported in this paper is to investigate the air separation properties of a different, although similar system namely: zeolite X with lithium cations. The simulations performed using Cerius(2) molecular modelling software are able to predict adsorption isotherms for nitrogen and oxygen gases, both as single component, and as binary mixtures in Li-X. Further the predicted equilibrium separation factor is calculated to be in the range of 6 to 13 at room temperature, making this system ideal for the preferential adsorption of nitrogen and production of oxygen.