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Physical Chemistry

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2019

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Articles 1 - 30 of 54

Full-Text Articles in Physical Sciences and Mathematics

Nanopatterned Silk Fibroin Films With High Transparency And High Haze For Optical Applications, Corey Malinowski, Fengjie He, Yihong Zhao, Ivan Chang, David W. Hatchett, Shengjie Zhai, Hui Zhao Dec 2019

Nanopatterned Silk Fibroin Films With High Transparency And High Haze For Optical Applications, Corey Malinowski, Fengjie He, Yihong Zhao, Ivan Chang, David W. Hatchett, Shengjie Zhai, Hui Zhao

Chemistry and Biochemistry Faculty Research

Simultaneous high transparency and high haze are necessary for high-efficiency optical, photonic, and optoelectronic applications. However, a typical highly transparent film lacks high optical haze or vice versa. Here, we report a silk fibroin-based optical film that exhibits both ultrahigh optical transparency... (See article for full abstract).

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It's Elementary: A Review Of Forensic Analysis Techniques Of Inorganic Components Of Explosives, Sadie Schultz Oct 2019

It's Elementary: A Review Of Forensic Analysis Techniques Of Inorganic Components Of Explosives, Sadie Schultz

Chemistry & Biochemistry Student Projects

No abstract provided.

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Antioxidants And Beta-Carotene: A General Overview, A Research History, And Modern Scholarship, James Joseph Dickman Iv Oct 2019

Antioxidants And Beta-Carotene: A General Overview, A Research History, And Modern Scholarship, James Joseph Dickman Iv

Chemistry & Biochemistry Student Projects

This paper seeks to provide a cursory overview of oxidative stress and the accompanying biomolecules which are used to combat it. From there, the paper will provide a somewhat comprehensive list of major historical discoveries regarding antioxidant molecules, in particular beta-carotene. After this, an overview of more modern scholarship on the issue of these molecule’s antioxidant properties specific (from the 1970s onward) will be discussed up to modern times. The paper will conclude with an in depth look at the modern scholarship on beta-carotene that was performed here at Taylor University.

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Bone Regeneration Via Inorganic/Organic Compatibility In A Newly Synthesized Hydrogel: Nhap-Bmp-2, Hannah Ewing Oct 2019

Bone Regeneration Via Inorganic/Organic Compatibility In A Newly Synthesized Hydrogel: Nhap-Bmp-2, Hannah Ewing

Chemistry & Biochemistry Student Projects

In this paper, nHAp-BMP-2 hydrogel is carefully synthesized in order to optimize the organic and inorganic compatibility which induces osteogenesis—the formation of new bone. This new method is a novel development within the medical field, giving more hope to those suffering from traumatic bone injuries. A drawback with using hydrogels is the difficulty of controlling peptide release in the affected areas. Too quick of a release alarms the human inflammatory response resulting in more substantial injury and an even prolonged recovery time. On the other hand, if the peptides that promote bioactivity are released too slowly, the bone will not …

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Quantum Chemical Methods: Its History And Future, Erica Mitchell Oct 2019

Quantum Chemical Methods: Its History And Future, Erica Mitchell

Chemistry & Biochemistry Student Projects

No abstract provided.

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Significance And Implications Of Vitamin B-12 Reaction Shema- Eth Zurich Variant: Mechanisms And Insights, David Joshua Ferguson Oct 2019

Significance And Implications Of Vitamin B-12 Reaction Shema- Eth Zurich Variant: Mechanisms And Insights, David Joshua Ferguson

Chemistry & Biochemistry Student Projects

This is an undergraduate chemistry thesis document. This involves a discussion of the mechanisms and overall reactions involved in the total synthesis of vitamin B-12.

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The History And Development Of Identification: Rediscovery And Application Of Egyptian Blue, Bailee Allen Oct 2019

The History And Development Of Identification: Rediscovery And Application Of Egyptian Blue, Bailee Allen

Chemistry & Biochemistry Student Projects

The use of fingerprints as a form of identification in criminal cases has become a common method of conviction within the criminal justice system. However, with the recent rise in the number of people wrongly convicted, the typical sources of evidence have come into question about their reliability. Multiple common drawbacks found when using fingerprints dusting to obtain prints from crime scenes has led to researchers looking for more efficient ways to collect them that maintain high sensitivity and contrast. These are the two aspects that create the largest problem, especially on highly reflective and highly patterned surfaces. The discovery …

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The Chemistry Of Jellybeans, Andrew Carter Oct 2019

The Chemistry Of Jellybeans, Andrew Carter

Chemistry & Biochemistry Student Projects

Jellybeans are an amazing work of chemistry. In my paper, I outline the history and science behind this little candy. My paper describes taste receptors, molecular structure, and the analytical chemistry that help to make flavor science an interesting field of work.

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Metallodrugs And Their Various Impacts On Disorders And Diseases, Paige Wagner Oct 2019

Metallodrugs And Their Various Impacts On Disorders And Diseases, Paige Wagner

Chemistry & Biochemistry Student Projects

No abstract provided.

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Time-Resolved Observation Of Transient Precursor State Of Co On Ru(0001) Using Carbon K-Edge Spectroscopy, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry Larue, Fivos Perakis, Martina Dell'angela, Flavio Capotondi, Luca Giannessi, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Carlo Spezzani, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Piter S. Miedema, Roberto Costantini, Lars G. M. Pettersson, Anders Nilsson Sep 2019

Time-Resolved Observation Of Transient Precursor State Of Co On Ru(0001) Using Carbon K-Edge Spectroscopy, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry Larue, Fivos Perakis, Martina Dell'angela, Flavio Capotondi, Luca Giannessi, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Carlo Spezzani, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Piter S. Miedema, Roberto Costantini, Lars G. M. Pettersson, Anders Nilsson

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The transient dynamics of carbon monoxide (CO) molecules on a Ru(0001) surface following femtosecond optical laser pump excitation has been studied by monitoring changes in the unoccupied electronic structure using an ultrafast X-ray free-electron laser (FEL) probe. The particular symmetry of perpendicularly chemisorbed CO on the surface is exploited to investigate how the molecular orientation changes with time by varying the polarization of the FEL pulses. The time evolution of spectral features corresponding to the desorption precursor state was well distinguished due to the narrow line-width of the C K-edge in the X-ray absorption (XA) spectrum, illustrating that CO molecules …

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Production Of Singlet Oxygen (1O2) During The Photochemistry Of Aqueous Pyruvic Acid: The Effects Of Ph And Photon Flux Under Steady-State O2(Aq) Concentration, Alexis J. Eugene, Marcelo I. Guzman Sep 2019

Production Of Singlet Oxygen (1O2) During The Photochemistry Of Aqueous Pyruvic Acid: The Effects Of Ph And Photon Flux Under Steady-State O2(Aq) Concentration, Alexis J. Eugene, Marcelo I. Guzman

Chemistry Faculty Publications

The photochemistry of pyruvic acid (PA) in aqueous atmospheric particles contributes to the production of secondary organic aerosols. This work investigates the fate of ketyl and acetyl radicals produced during the photolysis (λ ≥ 305 nm) of 5-100 mM PA under steady state [O2(aq)] = 260 μM (1.0 ≤ pH ≤ 4.5) for photon fluxes between 1 and 10 suns. The radicals diffuse quickly into the water/air interface of microbubbles and react with dissolved O2 to produce singlet oxygen (1O2*). Furfuryl alcohol is used to trap and bracket the steady-state production of …

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Google Funds Cold Fusion Research; Results Still Negative, David W. Ball Sep 2019

Google Funds Cold Fusion Research; Results Still Negative, David W. Ball

Chemistry Faculty Publications

No abstract provided.

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Erratum: "Imaging The Three‐Dimensional Orientation And Rotational Mobility Of Fluorescent Emitters Using The Tri‐Spot Point Spread Function", Oumeng Zhang, Jin Lu, Tianben Ding, Matthew D. Lew Aug 2019

Erratum: "Imaging The Three‐Dimensional Orientation And Rotational Mobility Of Fluorescent Emitters Using The Tri‐Spot Point Spread Function", Oumeng Zhang, Jin Lu, Tianben Ding, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

In the original paper, a calibration error exists in the image-formation model used to analyze experimental images taken by our microscope, causing a bias in the orientation measurements in Figs. 2 and 3. The updated measurements are shown in Fig. E1. We have also updated the supplementary material for the original article to discuss the revised PSF model and estimation algorithms (supplementary material 2) and show the revised model and measurements (Figs. S1, S3, S7, S8, and S10–S13).

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Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials, Yang Hong Aug 2019

Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials, Yang Hong

Department of Chemistry: Dissertations, Theses, and Student Research

During the last 30 years, microelectronic devices have been continuously designed and developed with smaller size and yet more functionalities. Today, hundreds of millions of transistors and complementary metal-oxide-semiconductor cells can be designed and integrated on a single microchip through 3D packaging and chip stacking technology. A large amount of heat will be generated in a limited space during the operation of microchips. Moreover, there is a high possibility of hot spots due to non-uniform integrated circuit design patterns as some core parts of a microchip work harder than other memory parts. This issue becomes acute as stacked microchips get …

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Quantum Chemical Calculations Applied To Somo-Homo Conversion And Vibrationally Averaged Nmr Shielding Parameters, Erik Johnson Aug 2019

Quantum Chemical Calculations Applied To Somo-Homo Conversion And Vibrationally Averaged Nmr Shielding Parameters, Erik Johnson

Department of Chemistry: Dissertations, Theses, and Student Research

The inversion of frontier orbitals of free radicals was studied using density functional theory calculations in Gaussian 09. Comparisons of images of orbitals in GaussView was used to assess the relative positions of singly occupied and doubly occupied orbitals and to determine which was the highest in energy. A variety of organic free radicals were studied including several radical anions and also a neutral radical. It was found that cross-conjugation appears to be a factor in whether or not molecules show SOMO-HOMO conversion. Cross-conjugation is when two unsaturated groups are conjugated to a third unsaturated group but are not conjugated …

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Stereodynamical Control Of A Quantum Scattering Resonance In Cold Molecular Collisions, Pablo G. Jambrina, James F.E. Croft, Hua Guo, Mark Brouard, Balakrishnan Naduvalath, F. Javier Aoiz Jul 2019

Stereodynamical Control Of A Quantum Scattering Resonance In Cold Molecular Collisions, Pablo G. Jambrina, James F.E. Croft, Hua Guo, Mark Brouard, Balakrishnan Naduvalath, F. Javier Aoiz

Chemistry and Biochemistry Faculty Research

Cold collisions of light molecules are often dominated by a single partial wave resonance. For the rotational quenching of HD (v=1, j=2) by collisions with ground state para-H2, the process is dominated by a single L=2 partial wave resonance centered around 0.1 K. Here, we show that this resonance can be switched on or off simply by appropriate alignment of the HD rotational angular momentum relative to the initial velocity vector, thereby enabling complete control of the collision outcome.

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Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling, Joseph T. Golab Jul 2019

Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling, Joseph T. Golab

Faculty Publications & Research

A student activity is reported that analyzes “medical evidence” with experimental and computational methods. The lesson demonstrates benefits of solving practical problems with integrated tools.

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A Simple And Effective Way To Overcome Carbon Monoxide Poisoning Of Platinum Surfaces In Direct Formic Acid Fuel Cells, Yaser M. Asal Mr., Islam M. Al-Akraa Dr, Sohair A. Darwish Ms Jun 2019

A Simple And Effective Way To Overcome Carbon Monoxide Poisoning Of Platinum Surfaces In Direct Formic Acid Fuel Cells, Yaser M. Asal Mr., Islam M. Al-Akraa Dr, Sohair A. Darwish Ms

Chemical Engineering

A glassy carbon (GC) electrode modified with multi-walled carbon nanotubes (MWCNTs) and platinum nanoparticles (PtNPs), Pt/MWCNTs-GC, has been introduced for formic acid electro-oxidation (FAO). A similar loading of PtNPs has been conserved for a proper comparison between the Pt/MWCNTs-GC and the unmodified Pt/GC electrodes. The modification with MWCNTs could enhance the loading of PtNPs onto the GC electrode in a way that minimizes its agglomeration and increases its dispersion in the CNTs network. This not only increases the surface area exposed to the reaction but also interrupts the contiguity of the Pt active sites minimizing the adsorption of the poisoning …

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A Promising Modification Of Pt Surfaces With Cnts For Decreasing Poisoning Impact In Direct Methanol Fuel Cells, Yaser M. Asal Mr., Islam M. Al-Akraa Dr, Aya A. Khalifa Ms. Jun 2019

A Promising Modification Of Pt Surfaces With Cnts For Decreasing Poisoning Impact In Direct Methanol Fuel Cells, Yaser M. Asal Mr., Islam M. Al-Akraa Dr, Aya A. Khalifa Ms.

Chemical Engineering

Direct methanol fuel cells (DMFCs) are clean energy sources that have many applications due to the high energy density of methanol as a fuel. However, this type of fuel cells (FCs) has limitations that are preventing it from being commercialized. One such limitation is the adsorption of intermediates such as CO into the surface of the Platinum (Pt) catalyst during methanol oxidation (MO) which deactivates its active sites, where the reaction is taking place, and leads to poisoning of the electrode over the long term. In this study, multi-walled carbon nanotubes (MWCNTs) have been introduced to the Pt-modified glassy carbon …

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Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman Jun 2019

Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman

Chemistry Faculty Publications

The structure of zymonic acid (systematic name: 4-hy­droxy-2-methyl-5-oxo-2,5-di­hydro­furan-2-carb­oxy­lic acid), C6H6O5, which had previously eluded crystallographic determination, is presented here for the first time. It forms by intra­molecular condensation of parapyruvic acid, which is the product of aldol condensation of pyruvic acid. A redetermination of the crystal structure of pyruvic acid (systematic name: 2-oxo­propanoic acid), C3H4O3, at low temperature (90 K) and with increased precision, is also presented [for the previous structure, see: Harata et al. (1977). Acta Cryst. B33, 210–212]. In zymonic acid, the hy­droxy­lactone ring …

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Monolayer Triphosphates Mp3 (M = Sn, Ge) With Excellent Basal Catalytic Activity For Hydrogen Evolution Reaction, Hong-Hui Wu, He Huang, Jie Zhong, Song Yu, Qiaobao Zhang, Xiao Cheng Zeng Jun 2019

Monolayer Triphosphates Mp3 (M = Sn, Ge) With Excellent Basal Catalytic Activity For Hydrogen Evolution Reaction, Hong-Hui Wu, He Huang, Jie Zhong, Song Yu, Qiaobao Zhang, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Atomically thin two-dimensional (2D) materials have received intense research interest due to their novel properties and promising applications in nanodevices. By using density functional theory (DFT) calculations, we investigate catalytic activities of several newly predicted two-dimensional (2D) triphosphides GeP3, SnP3 and InP3 monolayers for hydrogen evolution reaction (HER). The calculation results show that GeP3 and SnP3 monolayers are active catalysts for HER with suitable free energy of hydrogen adsorption in the basal plane. In particular, the Gibbs free energy of hydrogen adsorption (ΔGH*) of GeP3 is 0.024 eV, a value even …

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Pressure-Induced Phase Transition In 1,3,5-Triamino-2,4,6-Trinitrobenzene (Tatb), Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I-Feng W. Kuo, Philip F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou, Oliver Tschauner May 2019

Pressure-Induced Phase Transition In 1,3,5-Triamino-2,4,6-Trinitrobenzene (Tatb), Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I-Feng W. Kuo, Philip F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou, Oliver Tschauner

Geoscience Faculty Research

Determining the unreacted equation of state of 1,3, 5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

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Hartree-Fock Implementation For Pedagogical & Research Purposes, Gary Zeri, Jerry Larue May 2019

Hartree-Fock Implementation For Pedagogical & Research Purposes, Gary Zeri, Jerry Larue

Student Scholar Symposium Abstracts and Posters

Often during the process of innovation and scientific advancement, experimentation is the key to increasing the current knowledge of body. Unfortunately, experimentation can often require extended periods of time as well as monetary resources to perform. The use of computational chemistry can increase the rate of scientific advancement by simulating experimental results, allowing researchers to focus on experiments whose computational counterparts show the greatest promise. Students new to the sciences are often not exposed to these methods due to their complexities. The purpose of this project is to implement the Hartree-Fock method, one type of computational chemistry method, whose programming …

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Preparation And Characterization Of Ruthenium-Gold Raman-Active Catalytic Surfaces, Thang Nguyen May 2019

Preparation And Characterization Of Ruthenium-Gold Raman-Active Catalytic Surfaces, Thang Nguyen

Student Scholar Symposium Abstracts and Posters

Heterogeneous reactions at the gas-solid interface play a major role in many important industrial and environmental processes. These reactions typically rely on metal surfaces, to act as a catalyst between gas phase reactants and products. The catalysts lower the transition state barrier in the formation of the products. The mechanisms of reactions on catalysts is often not fully known due to the difficulty of observing the bond breakage and formation between gaseous molecules at the interface. One method in which the catalytic mechanism can be studied is by using Raman Spectroscopy. However, one drawback of this method is the fact …

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Controlling Rotational Quenching Rates In Cold Molecular Collisions, James F.E. Croft, Balakrishnan Naduvalath Apr 2019

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 …

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Drug Improvement And Design Involving G-Protein Coupled Receptors, Gabriel Saliba Apr 2019

Drug Improvement And Design Involving G-Protein Coupled Receptors, Gabriel Saliba

Chemistry & Biochemistry Student Projects

No abstract provided.

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A Chemical Overview Of Opioid Receptors And Their Agonists, Noah Kuszak Apr 2019

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.

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Dentin Biomodification Potency Of Proanthocyanidins, David J. Ryker Apr 2019

Dentin Biomodification Potency Of Proanthocyanidins, David J. Ryker

Chemistry & Biochemistry Student Projects

No abstract provided.

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Revisiting Volumes Of Lipid Components In Bilayers, John F. Nagle, Richard M. Venable, Ezekiel Maroclo-Kemmerling, Stephanie Tristram-Nagle Mar 2019

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 …

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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 Mar 2019

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. …

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