Trichlorethylene diffusion in hydrated high-silica ZSM-5 zeolites

Chlorinated organic compounds, e.g., trichloroethylene (TCE), are among the major pollutants for water sources that constitute serious health risks. The diffusion of water, TCE, and their mixtures at different ratios in silicalite-1 and Na-ZSM-5 structures were studied. Simulations were carried out using Accelrys Materials Studio simulation package. Equilibration in canonical ensemble and relaxation in microcanonical ensemble were performed using a flexible zeolite framework. Self-diffusion coefficients at different temperatures and loading ratios were calculated. Similar to water, the dynamics of the polar TCE and TCE+water mixtures were influenced strongly by the Si/Al ratio, due to increased cation-dipole interactions in Al containing samples. Channel preferences and the diffusion paths were altered. The values of diffusion coefficients, radial distribution functions, and clustering behavior were compared for different mixture compositions and temperatures. This is an abstract of a paper presented at the 18th International Congress of Chemical and Process Engineering (Prague, Czech Republic 8/24-28/2008).