Physical Chemistry Commons^™

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, …

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.

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.

Study Of The Visual Adaptation Mechanism In Marine Species With The Change Of Habitation Depth., Demid Osipov, Daniil Moshnikov

The International Student Science Fair 2018

The goal of our work was to determine the principal mechanisms that provide the difference in visual perception of two marine species that live on different depths: T. Pacificus and O. Vulgaris. In nature, visual perception of species that live deeper is shifted towards the blue region. This is related to the fact that red, orange and yellow light is absorbed more strongly by water than the blue light. On the other hand, the visual perception spectrum of an animal is determined by the absorption spectrum of the "light sensor" located in rods and cones of its eye retina. These …

Modeling Adsorption And Diffusion Of Atomic Oxygen On The Ag(111) Surface Using Kinetic Monte Carlo Simulations, Seth Spencer Street, Sharani Roy, Sara Isbill

EURēCA: Exhibition of Undergraduate Research and Creative Achievement

Oxidized silver surfaces are widely used as industrial heterogeneous catalysts to oxidize small organic compounds, such as ethylene. While surface-adsorbed oxygen is known to participate in catalysis, it has been suggested that ‘subsurface’ oxygen adsorbed in the near-surface region of silver also plays important roles in surface reconstruction and reactivity. However, the formation, motion, and chemical behavior of subsurface oxygen in silver are not well understood. In the present work, a kinetic Monte Carlo (KMC) simulation has been developed using the Python programming language to computationally model the diffusion kinetics of atomic oxygen (AO) at the Ag(111) surface. This simulation …

Temperature-Dependent Exciton Dynamics Of Superacid Treatment In Monolayers Of The Metal Dichalcogenide Mos2, Mingwei Zhou, Long Yuan, Jordan Snaider, Libai Huang

The Summer Undergraduate Research Fellowship (SURF) Symposium

To improve optoelectronic semiconductor materials, one of the most efficient research areas is the two-dimensional (2D) transition-metal dichalocogenides (TMDCs). It has been shown that organic nonoxidizing superacid bis(trifluoromethane)sulfonamide (TFSI) treatment of molybdenum disulfide (MoS₂) monolayer could uniformly enhance its photoluminescence by more than two orders of magnitude and also extend the lifetime of excitons. This could greatly improve the efficiency of the solar energy usage, but the mechanism behind it has not been fully understood. Extreme low temperatures (approximately 7K), which slow the surface exciton mobility, were applied to investigate the changes of treated MoS₂ monolayer surfaces. …

Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko

The Summer Undergraduate Research Fellowship (SURF) Symposium

Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present a …

Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar

The Summer Undergraduate Research Fellowship (SURF) Symposium

Photosynthesis is the basis of life on earth, and oxygen evolution catalysts are key components of this complicated, yet not fully understood process. Photosystem II, a large membrane bound pigment-protein complex, is the key system that facilitates oxygenic photosynthesis via the oxygen evolving complex (a natural oxygen evolving catalyst). It is a key component in oxygen producing catalysts, which can be used in fields such as energy production and biomimetic catalysts. The oxygen evolution cycle, or Kok cycle going within it is still not studied completely. In this project, we were studying the vibrational (and structural) state of a Manganese …

A Computational Approach To Studying The Properties Of Photosensitizers In Photodynamic Therapy, Keenan Komoto

Graduate Student Symposium

Cancer has long been a significant problem that has affected our world’s population for years and continues to this day. With the number of cases expected to increase annually there is a societal pressure to find effective treatment methods for eliminating cancer. Current forms of cancer treatment tend to cause detrimental effects to the human body and are usually quite expensive and long lasting, some costing upwards of $30,000 over an 8 week period. A more recently established form of cancer treatment known as photodynamic therapy is an effective treatment option for ridding cancers that lie on or just below …

Analyzing The Kinetics Of A Bromophenol Blue Fading Reaction In Basic Conditions For An Undergraduate Lab, Zeljka Popovic

Georgia College Student Research Events

Bromophenol blue is a common pH indicator and dye used in many different industries. Once a solution of bromophenol blue is placed in a concentrated basic solution, the color fades from a blue/violet color to clear solution with a pH of 4.6 or greater. The rate law of the reaction is analyzed through the use of a small footprint visible-near-infrared spectrometer (Vis-NIR) with a diode array detector. An absorbance wavelength of 590 nm as a function of time was collected using Ocean Optics OceanView software. The results contained in the data collection file are exported to a spreadsheet for further …

Characterization Of Α-Anomeric Damaged Dna In Complex With Endonuclease Iv Using Fluorescence Resonance Energy Transfer (Fret), Beatrice Edjah

Georgia State Undergraduate Research Conference

No abstract provided.

Synthesis Of 1-Phenyl-3,5-Diaryl-4-Bromopyrazoles, 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromopyrazoles, And 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromoisoxazoles., Keren Antoine, Anne K. Jean, Roseleen Almenord, Sierra A. Fleming, Titilope Akinwe, Paula Garzon, Julio C. Falcon

Georgia State Undergraduate Research Conference

No abstract provided.

Characterization Of Active Site Residues In Class I Nitronate Monooxygenase From Pseudomonas Aeruginosa Pao1, Christopher Aguillon

Georgia State Undergraduate Research Conference

No abstract provided.

Hydration Site Of Cyclophilin A And Its Allosteric Effects On The Enzyme's Function, Abdullah Shouaib, Jonathan Lopez

Georgia State Undergraduate Research Conference

No abstract provided.

13c Nmr Spectroscopy: Transmission Effects In 1-Phenyl-3,5-Diarylpyrazoles, Amy N. Hockstedler, Anand B. Shah, Beatrice A. Edjah, Glenda M. Duffek, Krishna D. Patel, Hadrian Mendoza, Hayley B. Arrowood, Nicole A. Brown, Saajid Z. Azhar

Georgia State Undergraduate Research Conference

No abstract provided.

Characterization Of A Zinc Finger Protein With A High Affinity For The Rev Binding Site Of The Human Immunodeficiency Virus, Beatrice Arthur Edjah

Georgia State Undergraduate Research Conference

No abstract provided.

Direct Chemical Control Of Pu.1, A Hematopoietic Regulator, Noa Erlitzki

Georgia State Undergraduate Research Conference

No abstract provided.

Studies Of Optical And Electronic Properties Of Nanoparticles For Solar Energy Conversion, Caitlin Kruse, Libai Huang

The Summer Undergraduate Research Fellowship (SURF) Symposium

The higher energy needs for today's technological society requires sustainable and renewable energy source, such as solar energy. This study focuses on using semiconducting quantum dots and fluorescent dyes as light absorbers for solar energy conversion devices such as solar cells. Quantum dots are small nanocrystals (usually 2-10 nm in diameter) with tunable absorbing properties. The smaller the dot, the shorter the wavelength being absorbed. Quantum dots are extremely efficient light absorbers and emitters. Fluorescent dyes have a high quantum yield. In order to examine the energy conversion, cadmium selenide (CdSe) quantum dots and Rhodamine 6G (R6G) dye were spin …

Combustion Products Of Ethyl Tert-Butyl Ether Using Synchrotron Photoionization, Rong Yao, Martin Ng, David Osborn, Craig Taatjes, Giovanni Meloni

Creative Activity and Research Day - CARD

The photolytically Cl initiated oxidation reaction of ETBE was investigated at the Advanced Light Source located in the Lawrence Berkeley National Laboratory. Using the multiplex photoionization mass spectrometer data were collected at the low pressure (4-8 Torr) and temperature (298 – 700 K) regimes. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces. A reaction schematic including branching fractions determination is presented and discussed.

Investigation Of Oxidation Reaction Products Of 2-Phenylethanol Using Synchrotron Photoionization, Magaly Wooten, Anthony Medrano, David Osborn, Craig Taatjes, Giovanni J. Meloni

Creative Activity and Research Day - CARD

Photolytically Cl-initiated oxidation reaction of 2-phenylethanol (2-PE) was carried out at the Advanced Light Source (ALS) in the Lawrence Berkeley National Laboratory. Using the multiplex photoionization mass spectrometer, coupled with the tunable vacuum ultraviolet radiation of the ALS, data were collected at low pressure (4 – 6 Torr) and temperature (298 – 550 K) regimes. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces.

Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure will lead to the development of higher quality drugs that perform more consistently. Scientists and engineers do not fully understand the reasons for a molecule assuming a …

Investigation Of Major Intermolecular Interactions In 7,8-Dihydrobenzo(K)Phenanthridin-6(5h)-One Crystal Using Quantum Calculations And Crystallographic Visualization Programs, Zhiwei Liao, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Currently, tablets and capsules are the most common ways of delivering drugs. The active pharmaceutical ingredients and excipients used to make those tablets and capsules are in their crystalline form generally. However, a single molecule can form multiple different crystal structures because of different packing arrangements of the molecules. These different crystal structures have identical chemical composition but different properties such as solubility, density, stability, etc. This phenomenon is called polymorphism. Occurrence of polymorphism could be a disaster for both patients and pharmaceutical companies, as the drug could lose its efficacy due to changes in properties. Studying intermolecular interactions in …

Neutron Diffraction Of Nabd4: Phase Transition, Rietveld Structure Refinements, And Equation Of State, Guillermo Esparza, Esparza, Patricia Kalita, Andrew Cornelius

Undergraduate Research Opportunities Program (UROP)

NaBH4 is a hydride with possible applications as a hydrogen storage material for future renewable energy technologies. It’s dehydrogenation properties are enhanced with the mixture of particular catalysts through ball-milling techniques during which local pressures may exceed several GPa’s. It is for this reason that understanding the behavior of pressure induced phase changes of its crystalline unit cell is an area of interest.

Solar Thermochemical Hydrogen Production Project – Progress Toward Industrial Scale Water Splitting, Roger Rennels

UNLV Renewable Energy Symposium

The 2008 UNLV Renewable Energy Symposium was presented by the Office of Strategic Energy Programs and co-sponsored by the Division of Research and Graduate Studies on August 20, 2008 on the UNLV campus.

The event focused on renewable energy production in Nevada, the US Southwest, and renewable research projects nationwide. It was a great opportunity for anyone working on renewable projects to collaborate with others in this field and exchange information. Over 230 individuals attended the event this year.