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Full-Text Articles in Chemistry
Parallel Computation Of Feynman Path Integrals And Many-Body Polarization With Application To Metal-Organic Materials, Brant H. Tudor
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 …
Simulation And Software Development To Understand Interactions Of Guest Molecules Inporous Materials, Douglas M. Franz
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, …