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Articles 1 - 9 of 9
Full-Text Articles in Physical Chemistry
Hydrogen Bonding In Small Model Peptides; The Dft And Mp2 Study, Gracie Smith, Martina Kaledin
Hydrogen Bonding In Small Model Peptides; The Dft And Mp2 Study, Gracie Smith, Martina Kaledin
Symposium of Student Scholars
Formamide is a small model compound for the study of the peptide bond. The peptide bond links amino acids together, specifies rigidity to the protein backbone, and includes the essential docking sites for hydrogen-bond-mediated protein folding and protein aggregation, namely, the C=O acceptor and the N-H donor parts. Therefore, the infrared C=O (amide-I) and N-H (amide-A) vibrations provide sensitive and widely used probes into the structure of peptides. This computational chemistry work, we study hydrogen bonds in formamide dimer isomers. We evaluate the accuracy of the density functional theory (DFT) and many-body perturbation theory to the 2nd order (MP2) …
Contact Angle & Electrochemical Measurements Of Metallic Atmospheric Corrosion On Copper And Carbon Steel, Jacob J.M. Bunting, Jiju M. Joseph, Heng-Yong Nie, Samantha M. Gateman
Contact Angle & Electrochemical Measurements Of Metallic Atmospheric Corrosion On Copper And Carbon Steel, Jacob J.M. Bunting, Jiju M. Joseph, Heng-Yong Nie, Samantha M. Gateman
Undergraduate Student Research Internships Conference
Understanding atmospheric corrosion has been incredibly challenging due to the complex interplay between surface microstructures, environmental variables, and electrochemical processes. The methodology presented is being developed to apply to atmospheric corrosion models of metals and other advanced materials by observing the change in contact angle in situ as a function of corrosion parameters. Performed contact angle measurements on two industrially relevant metals (copper and carbon steel) over a 1 min to 30-day time span to track the change in wettability due to the formation of an air-formed oxide layer (aged) as a function of surface roughness.
Simple And Fast Fabrication Methodology For Platinum And Carbon Ultramicroelectrodes (Ume) In Scanning Electrochemical Microscopy (Secm), Emma Mae Lord, Jiju Joseph, Samantha M. Gateman, Zhifeng Ding
Simple And Fast Fabrication Methodology For Platinum And Carbon Ultramicroelectrodes (Ume) In Scanning Electrochemical Microscopy (Secm), Emma Mae Lord, Jiju Joseph, Samantha M. Gateman, Zhifeng Ding
Undergraduate Student Research Internships Conference
Scanning electrochemical microscopy (SECM) is a highly versatile method for measuring and imaging a wide range of systems. When paired with an intricately made ultramicroelectrode (UME) probe, SECM becomes an even more powerful tool for imaging microscale features in a system. However, purchasing these UME’s comes at a high cost with less ability for modification. Having high quality UME’s expands the ability of SECM and enables precise measuring and imaging in a wide range of applications such as solar cells in Dr. Ding’s lab, and corroding metals in Dr. Gateman’s lab. To combat this issue of high cost and set …
Synthesis And Characterization Of A Novel Reaction-Based Azaborine Fluorescent Probe Capable Of Selectively Detect Carbon Monoxide Based On Palladium-Mediated Carbonylation Chemistry, Samuel Moore, Carl Jacky Saint-Louis
Synthesis And Characterization Of A Novel Reaction-Based Azaborine Fluorescent Probe Capable Of Selectively Detect Carbon Monoxide Based On Palladium-Mediated Carbonylation Chemistry, Samuel Moore, Carl Jacky Saint-Louis
Symposium of Student Scholars
Azaborines are fascinating compounds because they possess valuable properties such as photochemical stability, have high molar absorption coefficient and high fluorescent quantum yields, as well as large Stokes shifts and tunable absorption/emission spectra. Here, we designed, synthesized, and will examine a novel reaction-based azaborine fluorescent probe capable of selectively detect carbon monoxide (CO) based on palladium-mediated carbonylation chemistry. This novel azaborine fluorescent probe will exhibit high selectivity for CO and display a robust turn-on fluorescent response in the presence of CO in aqueous buffer solution.
Ketal-Azaborine Versus Ketal-Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Heteroaromatic Polycyclic Chromophores, Albert Campbell, Janiyah Riley, Samuel Moore, Albert Campbell
Ketal-Azaborine Versus Ketal-Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Heteroaromatic Polycyclic Chromophores, Albert Campbell, Janiyah Riley, Samuel Moore, Albert Campbell
Symposium of Student Scholars
Flat-structured heteroaromatic polycyclic compounds with extended conjugated π-systems such as azaborines are in high demand in the material and imaging technology markets because of their unique features such as simultaneous tunability of fluorescence color and intensity. We have designed, synthesized, and investigated a series of novel conjugated thermally stable ketal-azaborine chromophores that contain a phenyl ring as a spacer between electronic moieties and the ketal-azaborine core as easily tunable high-luminescent organic materials. We investigated the impact of the phenyl spacer on the ketal-azaborine unit. We examined the structural effects on their photophysical properties by incorporating electron –donating and –withdrawing substituents …
Azaborine Versus Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Azaborine Chromophores, Kaia Ellis, Janiyah Riley, Lyric Gordon, Janiyah Riley
Azaborine Versus Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Azaborine Chromophores, Kaia Ellis, Janiyah Riley, Lyric Gordon, Janiyah Riley
Symposium of Student Scholars
Azaborines are fascinating compounds because of their valuable and interesting optical properties making them suitable to be utilized in many optoelectronic devices. We have designed, synthesized, and investigated a series of novel conjugated thermally stable azaborine chromophores by incorporating a phenyl ring as a spacer linking the chromophore to different electronic moieties as easily tunable high-luminescent organic materials. We investigated the effect of the phenyl spacer on the azaborine unit. The substituent effects of different electronic moieties were investigated by the insertion of electron –withdrawing and –donating moieties to the phenyl spacer. We examined the role of the electron –donating …
Gravimetric Determination Of The Adsorption Capacity Of Zirconium Hydroxide For Isopropanol, Riley Bennett
Gravimetric Determination Of The Adsorption Capacity Of Zirconium Hydroxide For Isopropanol, Riley Bennett
Symposium of Student Scholars
Zirconium hydroxide’s adsorption properties make it useful for the decomposition of chemical warfare agents and toxic industrial chemicals. In the current study, isopropanol is used to examine the adsorption behavior of the zirconium hydroxide surface sites through a series of microreactor experiments. Initially, the mass delivery of isopropanol is calibrated as a function of temperature and gas flow rate. Separate experiments can then be done by flowing the isopropanol mixture through a sample of zirconium hydroxide to quantitatively determine the amount of isopropanol that can adsorb onto a sample of zirconium hydroxide. FT-IR spectra of the gas mixtures flowing from …
The Investigation Of Geologically Relevant Metal Phosphites As A Plausible Source Of Phosphorus In Prebiotic Chemistry, James Quarles, Amelia Shengaout, Kimberly Meyberg, Heather Abbott-Lyon
The Investigation Of Geologically Relevant Metal Phosphites As A Plausible Source Of Phosphorus In Prebiotic Chemistry, James Quarles, Amelia Shengaout, Kimberly Meyberg, Heather Abbott-Lyon
Symposium of Student Scholars
To understand the origin of life, the abiotic incorporation of phosphorus in energy-promoting molecules like adenosine triphosphate (ATP) need to be identified. However, a consensus has not been reached on the source of phosphorus for prebiotic chemistry on Archaean Earth. One hypothesis is that metal phosphites were an important source of phosphorus for prebiotic chemistry. The primary issue with this hypothesis is the lack of phosphites in the geological rock record, where different phosphorus compounds (mostly inorganic phosphates) are observed instead. Two geologically relevant metal phosphites with varying waters of hydration, CaHPO3 and MgHPO3, were synthesized, structurally characterized, and thermally …
Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin
Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin
Symposium of Student Scholars
This work uses driven molecular dynamics (DMD) method, in conjunction with an analytic PES calculated using MP2/aug-cc-pVDZ energies to identify and assign Raman vibrational modes of methane. Recently, a new linearized approach was proposed for the Polarizability Tensor Surfaces (PTS) that yields a unique solution to the least-squares fitting problem and provides a competitive level of accuracy compared to the non-linear PTS model. We used the previously reported B3LYP/6-31+G(d) molecular geometries for CH4 and generated a new PTS at the MP2/aug-cc-pVDZ level of theory. The performance of the linearly parametrized functional form for the CH4 PTS is examined. …