MOLECULAR SIMULATION FOR ADSORPTION OF CHLORINATED HYDROCARBON IN Y-TYPE ZEOLITES

摘要

The Grand Canonical Monte Carlo (OCMC) method is simulation method for solving a phenomenon from a microscopic level, and it is turning into the powerful analysis technique in the field of the engineering. 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 recent years using computer modelling. However, information on forcefield parameters and charges are often inadequate, even in systems where the structure is well known. From the environmental point of view, the adsorption of chlorinated hydrocarbons by the use of zeolites may have some potential utility in ground water or soil remediation and other areas. In this study, equilibria and isosteric heat of adsorption for the system of chlorinated hydrocarbons and Y-type zeolite 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.