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Full-Text Articles in Physical Sciences and Mathematics
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, …
Functional Porous Materials: Applications For Environmental Sustainability, Briana Amaris Aguila
Functional Porous Materials: Applications For Environmental Sustainability, Briana Amaris Aguila
USF Tampa Graduate Theses and Dissertations
Resource depletion, clean water shortages, and global climate change have led to environmental sustainability being of primary concern for both governmental and industrial practices. Current methods to address these challenges typically come as a double-edged sword, fixing one problem while contributing to another. As introduced in chapter one of this dissertation, adsorbent materials are seen as a promising alternative remediation system due to their low energy consumption and minimal chemical waste production. However, many traditional adsorbents, such as activated carbon, metal oxides, and resins, are hindered in practice. This is because they lack the structural tunability to have long-term effectiveness …
Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce
Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce
USF Tampa Graduate Theses and Dissertations
Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these frameworks. The classical potentials developed herein are named PHAST -- Potentials with High Accuracy, Speed, and Transferability, and thus are designed …