(338b) Adsorption Equilibrium of Chlorinated Hydrocarbons and Alcohol to FAU Type High Silica Zeolite

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 is simulation method for solving a phenomenon from a microscopic level, i.e., adsorption equilibrium and it is turning into the powerful analysis technique in the field of the adsorption 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. However, information on force field 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 and ethanol by the use of zeolites may have some potential utilities in ground water or soil remediation and other areas.

Gravimetric Method

Gravimetric analysis was used to obtain the adsorption curves plotted for the amount adsorbed (q) against pressure (P). The amount adsorbed was measured corresponding to the pressure of the vapor in the tube. The pressure was measured by pressure sensor at higher pressure range (> 0.013 atm) and baratron at lower pressure range (<0.013 atm). A time with increment value of adsorption was measured by chart recorder. In this way, the adsorption curves were obtained.

Materials Studio

Simulation module in Materials Studio (Accelrys Inc.) was used throughout MC simulations. As for Materials Studio, the adsorption equilibrium can be reproduced in a short time, and two or more calculations are possible at the same time. The power place used ?Universal?. Ratio of the silica alumina (SiO2/Al2O3) of the FAU type zeolite that is saved in the library of MS was adjusted to 460 and the absorbent was used. It was calculated by the Sorption module, and the adsorption isotherm was obtained.