Faculty Advisor

Deskins, N Aaron

Faculty Advisor

Thompson, Robert W.


The purpose of this paper was to investigate the diffusion rates of water contaminants through zeolites. These water contaminants are a threat to the natural environment and are causing a wide range of health concerns in humans and animals. Three water contaminants, phenol, benzene, and toluene, were researched and modeled using molecular dynamics. Zeolites are known to be able to remove water contaminants from water. Silicalite, an all silicon zeolite, was modeled as the zeolite. Simulations were run with each contaminant inside silicalite. Diffusion rates were calculated for the three contaminants, and we found benzene had a diffusion rate of 1.8228 10-9 m2/sec, phenol had a rate of 1.15 10-9 m2/sec and toluene had a rate of 5.9204E-02 10-9 m2/sec.


Worcester Polytechnic Institute

Date Accepted

April 2012


Chemical Engineering

Project Type

Major Qualifying Project



Advisor Department

Chemical Engineering