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.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Hyman, Ariel Rachel

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-042612-123942

Advisor

• Thompson, Robert W.
• Deskins, N Aaron

Year

• 2012

Date created

• 2012-04-26

Resource type

• Major Qualifying Project

Major

• Chemical Engineering

Rights statement

• In Copyright