Physical Sciences and Mathematics Commons^™

Development Of Next-Generation, Fast, Accurate, Transferable, And Polarizable Force-Fields For Heterogenous Material Simulations, Adam E. Hogan

USF Tampa Graduate Theses and Dissertations

Theoretical modeling is extremely useful in guiding to experiment; however quantitatively accurate modeling of energy-relevant small molecule sorption at the heterogeneous interfaces present in metal-organic materials (MOMs) is currently challenging. MOMs are an emerging class of materials consisting of inorganic clusters and organic linkers that offer great potential in the areas of gas storage, gas separation, and catalysis due to the possibility of large surface areas, complex heterogeneous surfaces, and rational designability. Efficient chemical separations involving these materials could reduce the US’s total energy consumption by approximately 10 to 15%. In this dissertation, the parameterization of small molecules and metal …