Degree Granting Department
David A. Rabson
Computational Chemistry, Computational Physics, Many-Body Potential, Molecular Modeling, Molecular Physics
Computational chemistry offers one the ability to develop a better understanding of the complex physical and chemical interactions that are fundamental to macro- and mesoscopic processes that are seen in laboratory experiments, industrial processes, and ordinary, everyday life. For many systems, the physics of interest occur at the molecular or atomistic levels, and in these cases, computational modeling and two well refined simulation techniques become invaluable: Monte Carlo (MC) and molecular dynamics (MD). In this work, two well established problems were tackled. First, models and potentials for various gas molecules were produced and refined from first principles. These models, although based on work done previously by Belof et al., are novel due to the inclusion of many-body van der Waals interactions, advanced r-12 repulsion combining rules for treating unlike intra- and intermolecular interactions, and highly-efficient treatment of induction interactions. Second, a multitude of models were developed and countless MD simulations were performed in order to describe and understand the giant frictional anisotropy of d-AlCoNi, first observed by Park et al. in 2005.
Scholar Commons Citation
Mclaughlin, Keith, "Development of Improved Models for Gas Sorption Simulation" (2013). Graduate Theses and Dissertations.