Date of Award
Master of Science
Molecular Dynamics (MD) simulation methods were used to perform simulations of the adsorption of multilayer films of methane and propane onto two structurally different substrates: Lennard Jones wall and Molybdenum. The purpose of the simulations was to determine how differences in substrate type, film thickness, and the interaction between the substrate atoms, affect the structure of film layers at the adsorption surface, as well as to compare how these factors affect the mobility of molecules near the surface as they move along it. The simulations were also performed to see how each of these factors affects the substrate affinity for the adsorbed compound. Analysis suggests a strong influence of these three factors on both the structure and mobility of methane and propane molecules in adsorbed layers.
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