In order to predict the structure of a substance and the physical properties, using a molecular simulation has prospered in recent years. The Grand Canonical Monte Carlo (GCMC) method and Molecular Dynamics (MD) method are simulation method for solving a phenomenon from a microscopic level. It is becoming possible to interpret the adsorption characteristic in a molecule level rationally, and to predict the macroscopic characteristic such as adsorption isotherms. In this study, equilibria and isosteric heat of adsorption for the system of chlorinated hydrocarbons and High-Silica zeolite(USY6.18) were obtained with gravimetric method and chromatographic method. By comparing an experiment result with a molecular simulation result, the validity of forcefield parameters and zeolite model was examined.

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