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Molecular simulations of diffusion in zeolites. 4490 project, 2009

Diffusion of aromatic compounds in zeolites is significant in petrochemical industry since zeolites are used as catalysts in petrochemical processes. The diffusion in zeolites is also a challenging problem in simulations. The zeolite that will be studied is composed out of oxygen and silicon atoms and it is penetrated by zig-zag and straight channels that intersect. Diffusion takes place along these channels. The challenge in simulations arises from the fact that the free energy profile of the diffusion process along the channels involves several barriers. The project will deal with the estimation of this complicated free energy profile by applying novel techniques for computing the free energy. A ready no-commercial simulation code is available for the project but additional programming may be required by the student.
The students involved in the project will become familiar with computer programming, methods of molecular dynamics and Monte Carlo and kinetic Monte Carlo. Knowledge of computer programming is helpful but not necessary. However, the student involved in the project should be willing to learn programming.