Education 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 …

Assessing Many-Body Van Der Waals Contributions In Model Sorption Environments, Matthew K. Mostrom

USF Tampa Graduate Theses and Dissertations

The energy used in the separation and purification of small volatile atoms and compounds represents a sizablefraction of the world’s energy consumption as a whole 1 Noble gases in particular represent a unique challenge as their separation currently relies on distillation methods that work by virtue of small differences in the density of their pure phases. Highly porous Metal-Organic Materials (MOMs) offer a cheaper, more efficient alternative to cryogenic distillation, and studying their properties using various simulation methods has become an important and active area of research. The family of Potentials with “High Accuracy, Speed and Transferability” (PHAST) have been …

Simulation And Software Development To Understand Interactions Of Guest Molecules Inporous Materials, Douglas M. Franz

USF Tampa Graduate Theses and Dissertations

The effect of inclusion of explicit polarization is investigated through several theoret- ical studies of crystalline porous materials herein. In addition to the use of Monte Carlo simulation for such studies, a robust molecular dynamics software is presented which is suitable for analyzing time dependent properties of gases or other molecules in porous materials and other condensed phase systems. Metal-organic frameworks (MOFs) are the main focus of the work included here, a relatively young class of materials originally in- troduced in the early 1990s. These are usually three dimensional crystalline nanoporous materials that exhibit unique properties such as gas separation, …

Understanding Gas Sorption Mechanisms In Metal–Organic Materials Via Computational Experimentation, Katherine A. Forrest

USF Tampa Graduate Theses and Dissertations

Metal–organic materials (MOMs), a type of porous crystalline structure composed of organic ligands jointed with metal ions, have captured the interest of scientists as potentially useful in gas sorption applications. Some of the most crucial avenues of investigation are in H2 storage (for use as a clean burning fuel source) and CO2 capture and sequestration (to remove the greenhouse gas from the environment).

A major advantage of MOMs for such applications is their high variability in terms of physical dimensions and chemical moieties, based on composition and synthesis conditions, making them potentially customizable for specific application if necessary structural characteristics …