We employed the molecular dynamics and Grand Canonical Monte Carlo methods and studied effects of some non-structural cations (Na+, K+, Rb+, Cs+, Mg2+, Ca2+, and Cu2+) in ethanol adsorption by Linde type L (LTL) zeolite. Results reveal that Mg2+ donates the highest affinity to zeolite for interaction with ethanol molecules. It is shown that the hopping of ethanol molecules between the adjacent cages of the zeolite is not significant in the z-direction. In addition, increasing temperature does not change the high affinity of the Mg2+-containing zeolite toward ethanol molecules but increases displacements of the molecules in the pores of the zeolite. Higher loadings of ethanol molecules in the Mg2+-LTL zeolite structure are studied to investigate the loading dependency of ethanol displacement in the Mg2+-LTL zeolite. Consequently, we propose a mechanism for the filling process of LTL cages by ethanol.
