You are here

Molecular simulations of the conformational behavior of 1-chloropropane adsorbed in Faujasite-type zeolite. 4490 project, 2009

The increased awareness of the environmental hazards of chlorinated halocarbons (CHCs) has led to the development of new separation and catalytic conversion processes of CHCs. Faujasite zeolite is the most widely used material in separation processes in petroleum industry and is a candidate for the catalytic decomposition of CHCs. In this project molecular simulations will be performed by inserting molecules of 1-chloropropane in the Faujasite zeolite matrix. This type of zeolite is composed of silicon, aluminum and oxygen atoms found in the framework and sodium ions found in the interior of the framework where they act as counterions. The simulation of the zeolite matrix and the guest molecules is challenging both from the point of view of interactions and of sampling of the configurations of the system. The average T-model will be used as the zeolite model, where the aluminum and silicon atoms are treated as an average atom (T atom) and the charge of T atoms are subsequently determined according to the ratio of Al/Si in the host framework. The 1-chloropropane molecules attain different conformations with different electric dipole and quadrupole moments and thus can significantly affect the host-guest interactions. The conformational behavior of guest molecules can substantially influence the adsorptive and diffusive properties of guest species as well as their subsequent chemistry inside the zeolites. The conformational changes of the 1-chloropropane molecules will be monitored by using molecular dynamics and Monte Carlo techniques. The results will be compared with experimental data provided by Prof. Y. Huang's group.
The student involved in the the project will become familiar with computer programming, methods of molecular dynamics and Monte Carlo and concepts of statistical mechanics. Knowledge of computer programming is helpful but not necessary. However, the student involved in the project should be willing to learn computer programming.