In this report, three studies are presented that utilize computations to predict transformations, identities, and properties of environmental organic molecules. Each study shows how computations can lead to models of chemical behavior. The importance of this research is rooted in the need for understanding how human behavior and health intersect...
This thesis examines the dielectric properties of two systems based on the perovskite materials
barium titanate and strontium titanate. A solid solution was created starting with these base
materials and then adding varying amounts of bismuth-zinc titanate and sodium niobate. These
compositions were calcined and sintered at temperatures determined to...
Kilning, which is the drying operation in hop cultivation, is a processing step that can have a tremendous impact on hop quality. Historically, hops have been dried at temperatures ranging from 140-155°F. In the last decade, growers have moved toward kilning hops at lower temperatures averaging between 125-140°F in the...
Uranyl peroxide clusters are the newest family of polyoxometalates, discovered in 2015. Although this family is new, over 70 topologies have been reported. However, we lack the fundamental understanding of assembly mechanisms, particularly the role of the alkali countercations. Here, we use a wide range of solution and solid-state characterization...
Geotechnical engineers design and analyze the interface between the natural and built environments, often based on uncertain and inherently variable data due to the nature of the building material, soil. Engineers must estimate the subsurface conditions at a site using historical, in-situ, and laboratory testing data. However, only discrete representative...
The Israeli-Palestinian conflict is one of the most contested and complicated conflicts in the world. As one of the occupied Palestinian Territories recognized by the United Nations, the social and environmental conditions in Gaza are impossible to understand without reference to the occupation of Gaza by its neighbor Israel. Hostilities...
Metal organic frameworks(MOFs) are a class of crystalline materials utilized in gas storage, chemicalsensing, and other engineering applications. Recently chemists have begun synthesizing MOFs withmoving parts in order to further these applications. A wide array of dynamic MOFs have been created andtheorized. Among them is the interlocking of a ring...
Mapper is a tool designed by Gurjeet Singh, Facundo Mémoli, and Gunnar Carlsson for Topological Data Analysis (TDA) that constructs a simplicial complex from a finite subset of a metric space, which has been met with great success. Due to the many moving parts of Mapper and the potential it...