This study predicts the global warming potential (GWP) of a cyclic compound (CH2OCOOCHF2) through ab initio computational chemistry methods. Our approach combines radiative forcing values derived from density functional theory with hydroxyl radical hydrogen abstraction rate constants derived from transition state theory to obtain GWP with no previous data available. Molecular geometries will be predicted with the B3LYP/6-311g star-star functional by utilizing high performance computing and Gaussrate 17-B software. These geometries will be used with an adjusted CBS-RAD method to obtain accurate reaction energy barriers and frequencies for infrared intensity calculations. The former will be used to estimate hydrogen abstraction rate constants and the latter radiative forcing values. A hindered rotor and quantum tunneling correction will also be applied to increase the accuracy of reaction rate constants without previous experimental data. This methodology will also be employed to estimate GWPs for two additional species, propane (C3H8) and methanol (CH3OH), which we hypothesize to be within 14-25% of experimental GWP values.

New fuel sources are in demand due to the increasing levels of carbon dioxide in the atmosphere. This study presents a developing renewable energy source, diatomic hydrogen. The production of diatomic hydrogen in a flow cell generates electricity, water, and heat. Therefore, the potential for diatomic hydrogen to replace current fuel sources with a cleaner alternative is promising. Flow cell allows for a larger capacity of solution to be studied and demonstrates how well data transverses to a large scale. Platinum is currently the standard for use in flow cells due to its ability to produce diatomic hydrogen efficiently. Though, platinum is a scarce element. Thus, it is expensive. To produce diatomic hydrogen cost-effectively, a supplement for platinum is required. Catalysts have the potential to replace platinum. Polymers used as catalysts have multiple benefits, such as being environmentally friendly due to their low carbon emission, catalytic production of diatomic hydrogen, and ability to function at neutral pH. Different metallopolymers and their effect on hydrogen production will be studied using electrochemical methods to determine their contribution to replacing modern fuel sources. Metallopolymers can produce enough diatomic hydrogen and are strong competitors to platinum. Specifically, metallopolymers containing iron and sulfur have significantly increased diatomic hydrogen production. Using electrochemistry to generate clean diatomic hydrogen will reduce carbon dioxide emissions in the atmosphere.

Extracellular pigments found in lichens and fungi have been established as effective sunscreen molecules. These molecules can absorb ultraviolet radiation and thermally dissipate the absorbed energy. Although these molecules are found in a polysaccharide sheath in lichens and fungi, the role of this polysaccharide in energy dissipation by the pigments remains unknown. Recent work on one such lichen pigment, vulpinic acid, has shown that the photostability of this pigment is greatly enhanced in an environment that mimics the polysaccharide sheath — presumably by the transfer of protons between the polysaccharide and the pigment molecules. The current work focuses on hydroxyanthraquinones, a naturally occurring class of pigments that can transfer protons within the molecule to dissipate the absorbed energy. The photostability of these compounds are tested in solution, in solid state, and in polysaccharide films. Samples are subjected to continuous ultraviolet irradiation, and the pigment concentration is measured at regular intervals to determine their decay constants. Based on these results, we expect to find the photostability of hydroxyanthraquinones to be less sensitive to a polysaccharide environment. These results will further our understanding of such energy dissipation phenomena in sunscreen pigments and help us predict energy dissipation mechanisms based on the structural features of these natural pigment molecules.

Plants utilize proteins in biochemical pathways for regulation of activities such as growth and development. Proteins may change conformation in order to change their interactions with other members of a biochemical pathway, changing physiological responses. Some proteins utilize ATP to change conformation, including the triple-A ATPases (AAA) which are known to hydrolyze ATP. In this study, uncharacterized plant proteins are subjected to differential scanning fluorimetry (DSF) and ATPase assays. DSF is used to provide evidence of ATP binding, while an ATPase assay is used to demonstrate the occurrence of ATP hydrolysis activity. DSF provides evidence for the binding of a ligand to a protein via changes in melting temperature caused by changes in stability. A hydrophobic fluorescent dye binds to the newly exposed hydrophobic core of a denaturing protein, indicating the melting temperature of the protein. A DSF positive control is developed from a known ATPase to provide further validity to results. Next, the ATPase assay provides evidence of ATP hydrolysis via the detection of liberated phosphates. Lastly, differences between agriculturally relevant plant AAA ATPases (triple-A ATPases) are explored to check if structural evidence supports ATP interaction. All this data together will secure the platform needed to test for ATPase activity.