Molecular simulation of adsorption and diffusion of chlorinated alkenes in ZSM-5 zeolites.

In this work, adsorption and diffusion of trichloroethylene (TCE) and tetrachloroethylene (PCE) in ZSM-5-type zeolites were studied using molecular simulation methods. Grand canonical Monte Carlo technique was to calculate adsorption isotherms and heats of vaporization of TCE and PCE in zeolite. The results demonstrated that the Pnma-P2(1)2(1)2(1) symmetry transition of the zeolite framework has no significant effect on the TCE adsorption capacity of the silicalite, but it causes an increase of the PCE adsorption capacity. Simulations using a silicalite framework with Pnma symmetry showed that the adsorption capacity of the silicalite was limited to five molecules per unit cell. However, when a framework with P2(1)2(1)2(1) symmetry was used in the simulations, the capacity reached to eight molecules per unit cell, which is the actual adsorption capacity. To calculate intracrystalline diffusion coefficients of these compounds, molecular dynamics simulations were performed at different temperatures and loadings. The results show that the zeolite symmetry has a significant impact on diffusion coefficients of the sorbate molecules.