Physical Sciences and Mathematics Commons^™

Parallel Computation Of Feynman Path Integrals And Many-Body Polarization With Application To Metal-Organic Materials, Brant H. Tudor

USF Tampa Graduate Theses and Dissertations

The Space Research Group is a computational outfit, and so the work presented herein will reflect that. Much of our simulation code is developed in-house and so what follows is a small exploration of that development—although the physics underpinning our software development is never ignored for long. Following the programming centric work, the code and the physics are put to the test. The final chapter describes a scientific endeavor in which a new, robust force field has been validated. Indeed, the new potential has taken a first step in proving itself by making accurate predictions in what have historically found …

Simulations Of H2 Sorption In Metal-Organic Frameworks, Shanelle Suepaul

USF Tampa Graduate Theses and Dissertations

Metal-organic frameworks are a diverse group of crystalline materials consisting of metal ionscoordinated to organic ligands. Their characteristic high porosity, large surface area along with tunable pore structures and chemical functionalities make them an exceptional candidate for H2 storage applications. Computational studies of H2 sorption in metal-organic frameworks aid in producing molecular-level insights which can facilitate the design of structures with improved performance. In this work, various MOFs were investigated using grand canonical Monte Carlo simulations.

Addressed first are two MOFs with rht topologies which consist of two chemically distinct Cu2+ ions coordinated to triisophthalate ligands. Through electronic structure calculations …