Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, 2019 The University of San Francisco
Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf
Creative Activity and Research Day - CARD
Mid-sized annulenes are known to undergo rapid π-bond shifting. Given that heavyatom tunneling plays a role in planar bond shifting of cyclobutadiene, we computationally explored the contribution of heavy atom tunneling to the planar bond shifting in the major (CTCTCTCT) and minor (CTCTTCTT) isomers of [16]annulene. (U)M06-2X/cc-pVDZ calculations yield bond-shifting barriers of ca. 10 kcal/mol. The results also reveal extremely narrow barrier widths, suggesting a high probability of tunneling for these bond-shifting reactions. Rate constants were calculated using canonical variational transition state theory (CVT) as well as with small curvature tunneling (SCT) contributions, via direct dynamics. For the major isomer, …
Investigating The Rotary Mechanism Of Atp Synthase Using Molecular Dynamics Simulations, 2019 The University of Western Ontario
Investigating The Rotary Mechanism Of Atp Synthase Using Molecular Dynamics Simulations, Angela Marcela Murcia Rios
Electronic Thesis and Dissertation Repository
F1-ATPase is a motor protein that can use ATP hydrolysis to drive rotation of the central subunit. The γ C-terminal helix constitutes of the rotor tip that is seated in an apical bearing formed by the α3β3 head. It remains uncertain to what extent the γ conformation during rotation differs from that seen in rigid crystal structures. Existing models assume that the entire γ subunit participates in every rotation. Here we develop a molecular dynamics (MD) strategy to model the off-axis forces acting on γ in F1-ATPase. MD runs showed stalling of the …
Controlling Rotational Quenching Rates In Cold Molecular Collisions, 2019 University of Otago
Controlling Rotational Quenching Rates In Cold Molecular Collisions, James F.E. Croft, Balakrishnan Naduvalath
Chemistry and Biochemistry Faculty Research
The relative orientation and alignment of colliding molecules plays a key role in determining the rates of chemical processes. Here, we examine in detail a prototypical example: rotational quenching of HD in cold collisions with H2. We show that the rotational quenching rate from j = 2 → 0, in the v = 1 vibrational level, can be maximized by aligning the HD along the collision axis and can be minimized by aligning the HD at the so called magic angle. This follows from quite general helicity considerations and suggests that quenching rates for other similar systems can also be …
High Resolution Near-Infrared/Visible Intracavity Laser Spectroscopy Of Small Molecules, 2019 University of Missouri-St. Louis
High Resolution Near-Infrared/Visible Intracavity Laser Spectroscopy Of Small Molecules, Jack Harms
Dissertations
Intracavity laser spectroscopy has been used to study the electronic structure of several small molecules. The molecules studied as part of this dissertation include germanium hydride (GeH), copper oxide (CuO), nickel chloride (NiCl), platinum fluoride (PtF), platinum chloride (PtCl), and copper hydroxide (CuOH). This work encompasses five peer-reviewed publications and two submitted manuscripts.
Computational Studies Of Alkanol Reaction Pathways On A Srtio3 Perovskite Surface, 2019 University of Tennessee, Knoxville
Computational Studies Of Alkanol Reaction Pathways On A Srtio3 Perovskite Surface, Kyle R. Mason
EURēCA: Exhibition of Undergraduate Research and Creative Achievement
No abstract provided.
Mechanistic Studies And Derivative Effects In 1, 3, 4- Oxadiazole Synthesis Via Cyclodehydration Reactions, 2019 Otterbein University
Mechanistic Studies And Derivative Effects In 1, 3, 4- Oxadiazole Synthesis Via Cyclodehydration Reactions, Evan Huggins
Undergraduate Honors Thesis Projects
In the world of pharmaceutical synthesis, research to combat foreign pathogens is always necessary. Scientists have been exploring different methods in order to synthesize the most effective compounds in antibacterial, anticancer, anti-inflammatory, and many other treatments. A key component within these versatile compounds are 1,3,4-oxadiazoles. Current methods to synthesize these compounds are inefficient. This research seeks to improve oxadiazole synthesis; however, the mechanism of this reaction is unknown. The goal of this project was to study the mechanistic pathway in the discovered, one-pot cyclodehydration synthesis of 1,3,4-oxadiazoles. In the first part of this study, a diacylhydrazine intermediate was proposed. This …
Quantitative Analysis Of Iron In Beer Using Cloud Point Extraction, 2019 University of Lynchburg
Quantitative Analysis Of Iron In Beer Using Cloud Point Extraction, Joshua Rempfer
Student Scholar Showcase
Determination of Iron concentration in Apocalypse Ale beer using a preconcentration method coupled with UV-Vis spectroscopy. Samples will be cross checked with MP-AES to ensure precise and accurate results.
Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, 2019 La Salle University
Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle
HON499 projects
Previous research provides experimental evidence that cantharidin acts as an inhibitor of HSF1 in cancer cells whereas the similar norcantharidin exhibits no inhibitory activity on HSF1. This computational study utilized Autodock to suggest both binding site(s) and binding energies of cantharidin and norcantharidin on HSF1. This study found cantharidin to consistently bind stronger than norcantharidin in the same area on HSF1 when assuming a rigid protein structure.
Drug Improvement And Design Involving G-Protein Coupled Receptors, 2019 Taylor University
Drug Improvement And Design Involving G-Protein Coupled Receptors, Gabriel Saliba
Chemistry & Biochemistry Student Projects
No abstract provided.
A Chemical Overview Of Opioid Receptors And Their Agonists, 2019 Taylor University
A Chemical Overview Of Opioid Receptors And Their Agonists, Noah Kuszak
Chemistry & Biochemistry Student Projects
This work is a brief overview of the three main opioid receptors and some current research of the ways we can change the agonists and how they affect the opioid receptor pathway.
Dentin Biomodification Potency Of Proanthocyanidins, 2019 Taylor University
Dentin Biomodification Potency Of Proanthocyanidins, David J. Ryker
Chemistry & Biochemistry Student Projects
No abstract provided.
Revisiting Volumes Of Lipid Components In Bilayers, 2019 Carnegie Mellon University
Revisiting Volumes Of Lipid Components In Bilayers, John F. Nagle, Richard M. Venable, Ezekiel Maroclo-Kemmerling, Stephanie Tristram-Nagle
University Faculty Publications and Creative Works
In addition to obtaining the highly precise volumes of lipids in lipid bilayers, it has been desirable to obtain the volumes of parts of each lipid, such as the methylenes and terminal methyls on the hydrocarbon chains and the head group. Obtaining such component volumes from experiment and from simulations is re-examined, first by distinguishing methods based on apparent versus partial molar volumes. Although somewhat different, both these methods give results that are counterintuitive and that differ from results obtained by a more local method that can only be applied to simulations. These comparisons reveal differences in the average methylene …
Corrosion Studies On Lightweight Automotive Alloys: The Effect Of Microstructure And Fundamental Mechanisms, 2019 The University of Western Ontario
Corrosion Studies On Lightweight Automotive Alloys: The Effect Of Microstructure And Fundamental Mechanisms, Wilfred J. Binns
Electronic Thesis and Dissertation Repository
Owing to their excellent strength-to-weight ratio and low density, magnesium alloys have the potential to significantly reduce the weight of automobiles leading to decreased emissions and greater range for electrical vehicles. However, the practicality of magnesium alloys for automotive and aerospace applications is severely hindered by their poor corrosion resistance in aqueous environments. Despite intensive research effort, the underlying mechanism(s) responsible for this poor corrosion resistance remains elusive. Further complicating the situation is the presence of secondary microstructures which are necessary for desirable physical properties but lead to microgalvanic coupling which exacerbates the poor corrosion resistance of magnesium alloys. This …
The Effects Of Reactant Concentration And Air Flow Rate In The Consumption Of Dissolved O2 During The Photochemistry Of Aqueous Pyruvic Acid, 2019 University of Kentucky
The Effects Of Reactant Concentration And Air Flow Rate In The Consumption Of Dissolved O2 During The Photochemistry Of Aqueous Pyruvic Acid, Alexis J. Eugene, Marcelo I. Guzman
Chemistry Faculty Publications
The sunlight photochemistry of the organic chromophore pyruvic acid (PA) in water generates ketyl and acetyl radicals that contribute to the production and processing of atmospheric aerosols. The photochemical mechanism is highly sensitive to dissolved oxygen content, [O2(aq)], among other environmental conditions. Thus, herein we investigate the photolysis (λ ≥ 305 nm) of 10–200 mM PA at pH 1.0 in water covering the relevant range 0 ≤ [O2(aq)] ≤ 1.3 mM. The rapid consumption of dissolved oxygen by the intermediate photolytic radicals is monitored in real time with a dissolved oxygen electrode. …
Control Strategies For Multi-Evaporator Vapor Compression Cycles, 2019 Air Force Institute of Technology
Control Strategies For Multi-Evaporator Vapor Compression Cycles, Sunderlin D. Jackson
Theses and Dissertations
Next-generation military aircraft must be able to handle highly transient thermal loads that exceed the ability of current aircraft thermal subsystems. Vapor compression cycle systems are a particular refrigeration technology that is an attractive solution for dealing with this challenge, due primarily to their high efficiency. However, there are several barriers to realizing the benefits of vapor cycles systems for controlling thermal loads in military aircraft. This thesis focuses on addressing the challenge of controlling vapor cycles in the presence of highly transient evaporator heat loads. Specifically, a linear quadratic regulator (LQR) is designed for a simple vapor cycle system, …
Recycling Aluminum, 2019 West Central High School, Humboldt, SD
Recycling Aluminum, Steffani Burwitz, Kristin M. Roe, Matthew L. Miller, Madhav P. Nepal, Larry B. Browning, P. Troy White
iLEARN Teaching Resources
Students will investigate and compare the energy cost to produce aluminum products from aluminum ore and recycled aluminum. Students will perform an electrolysis activity to reinforce the idea that recycling metal requires less energy than mining and refining metals from their original source in the earth.
The Application Of The Gibbs Phase Rule And Critical Point University To Predict Critical Effects In Solid Liquid Phase Equilibria, 2019 University of Alabama in Huntsville
The Application Of The Gibbs Phase Rule And Critical Point University To Predict Critical Effects In Solid Liquid Phase Equilibria, Xingjian Wang
Research Horizons Day Posters
No abstract provided.
Extraction Of Acids And Bases From Aqueous Phase To A Pseudoprotic Ionic Liquid, 2019 University of Groningen
Extraction Of Acids And Bases From Aqueous Phase To A Pseudoprotic Ionic Liquid, Nikolas Patsos, Karin Lewis, Francesco Picchioni, Mark N. Kobrak
Publications and Research
We report experiments on the extraction of acids and bases from an aqueous phase to a pseudoprotic ionic liquid phase consisting of an equimolar mixture of trihexylamine and octanoic acid. We observed the extraction of a wide range of acids and bases, and investigated the mechanism of extraction in detail. Our results confirmed the observation of the Hofmeister effect in these systems reported in our previous work, where the extent of the extraction of copper salts was significantly influenced by the interactions between extracted inorganic anions and the organic phase. Our results further demonstrated that the organic layer served as …
Current Status And Prospect Of Battery Configuration In Li-S System, 2019 Department of Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China;
Current Status And Prospect Of Battery Configuration In Li-S System, Jia-Hang Chen, Hui-Jun Yang, Cheng Guo, Jiu-Lin Wang
Journal of Electrochemistry
Commercial lithium-ion batteries (LIBs) are incapable of satisfying the increasing demand for emerging electronic devices due to their limited energy density. Among the next-generation batteries, lithium-sulfur (Li-S) batteries are becoming a promising energy-storage system due to their high theoretical energy density and natural abundance of sulfur. However, the shuttle of soluble polysulfide intermediates between two electrodes, as well as the problem on Li metal anode,lower the utilization of active material and lead to the loss of specific capacity and rapid capacity fading. All the above challenges limit the further application of Li-S batteries. Recently, various novel battery configurations have been …
Recent Developments In Surface/Interface Modulation And Structure-Performance Relationship Of Cathode Catalysts For Li-Air Batteries, 2019 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, P. R. China;
Recent Developments In Surface/Interface Modulation And Structure-Performance Relationship Of Cathode Catalysts For Li-Air Batteries, Rui Gao, Jun-Kai Wang, Zhong-Bo Hu, Xiang-Feng Liu
Journal of Electrochemistry
Lithium-air battery has been considered to be one of the most promising secondary battery systems because of its high energy density. However, the sluggish kinetics of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) on the cathode, and the high overpotential, poor cycle stability and low rate capacity have severely blocked the development and application of Li-air battery. One of the effective strategies to alleviate these issues is to develop cathode catalysts for Li-air batteries. The design and development of bifunctional cathode catalysts with high activity and efficiency on both ORR and OER is highly desired for Li-air …