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 …

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 …

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, …

Functionalization Of Metal Oxide Surfaces Through Chemical Reactions And Physical Adsorption, Gabriel C. Graffius

Seton Hall University Dissertations and Theses (ETDs)

The synthesis of high surface area metal oxides is an area of extensive research with potential applications in catalysis, adsorption, and materials chemistry. The functionalization of a material’s surface can dramatically change its physical and chemical properties. The research described herein is built on the foundation of traditional techniques used for synthesis, characterization, and functionalization of metal oxides and develops new mechanisms and materials for the functionalization of surfaces.

We began with Methyl-terminated poly(dimethylsiloxanes) (PDMSs), which are typically considered to be inert and not suitable for surface functionalization reactions because of the absence of readily hydrolysable groups. Nevertheless, these siloxanes …

Developing Synthetic Methods To Prepare Discrete Metal-Organic Nanotubes, Derek L. Mull

Masters Theses

Metal-organic nanotubes (MONTs) are an emerging class of discrete materials that are the 1D variant of metal-organic frameworks (MOFs). MONTs have potential to become an alternative 1D material to carbon nanotubes, metal oxide nanotubes, and boron nitride nanotubes because they possess an organic ligand that can be functionalized and tuned for specific applications. Despite this potential, only a handful of structures have been reported and only two examples of discrete MONTs exist in the literature. It is thus imperative to develop general methods to prepare and characterize discrete MONTs to bring them to the forefront of the scientific literature.

Efforts …

[M3(Μ3-O)(O2cr)6] And Related Trigonal Prisms: Versatile Molecular Building Blocks For 2-Step Crystal Engineering Of Functional Metal-Organic Materials, Alexander Schoedel

USF Tampa Graduate Theses and Dissertations

Metal-organic materials (MOMs) assembled from metal-based building blocks and organic linkers have attracted much interest due to their large pore dimensions and their enormous structural diversity. In comparison to their inorganic counterparts (zeolites), these crystalline materials can be easily modified to tailor pore dimensions and functionality for specifically targeted properties.

The work presented herein encompasses the development of a synthetic 2-step process for the construction of novel families of MOMs or 'platforms' and allow us exquisite design and control over the resulting network topologies. Examples of cationic mesoporous structures were initially exploited, containing carboxylate based centers connected by metal-pyridine bonds. …

Porous Inorganic-Organic Materials Based On Beta-Diketone Ligands, Yixun Zhang

LSU Doctoral Dissertations

Synthesis and characterization of porous inorganic-organic materials have been studied mainly on two linear β-diketone multifunctional ligands: pyridine based pyacH and isocyanide based HacphNC. As a known ligand, the preparation of pyacH has been improved with higher yield. When pyacH reacts with Fe and Al metal salts, trigonal metal β-diketonate building blocks M(pyac)3 are produced. When pyacH reacts with zinc acetate, both trans and cis Zn(pyac)2 are produced, both isomers were isolated and characterized by single-crystal X-ray crystallography. Solutions of the trigonal building block Fe(pyac)3 generate various crystal structures on reaction with AgNO3 in CH3CN. When the concentration of AgNO3 …

Optimization Of Porous-Membranes Utilized In Chlor-Alkali Technology Via The Use Of Porosity And Electrochemical Impedance Spectroscopy, Jo Ann Jackson

Electronic Dissertations and Theses

A fundamental understanding of porous diaphragm membrane utilized by Dow Chemical Company in the production of chlorine gas and caustic soda, is integral to optimizing its performance. Several factors have been identified as integral components in this effort to optimize the chlorine cell diaphragm. Among these components are the diaphragm's porosity, pore size, thickness and tortuosity. Several methods have been utilized in an effort to determine not only the desired values of each of these variables but also to develop ways of achieving these desired values. Because not all of these variables can be measured directly, other methods of collecting …