Intern: Shani Harms

Mentor: Dr. Caroline Mellot

Faculty Sponsor: Dr. Anthony Cheetham

Title of Internship: Monte Carlo Simulations of the Adsorption Energies of Faujasites

Faujasites, naturally occurring zeolites made up of alumina-silica based microporous networks, are able to act as molecular sieves. Monte Carlo simulations use random molecule placement to model the energy of adsorption (Ea) using Lennard-Jones potentials and Ewald summations to approximate experimental data. Determining the Ea of a molecule in a zeolite provides information predicting effective isolation of a molecule by a specific zeolite.

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