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Articles 1 - 17 of 17
Full-Text Articles in Chemistry
Anchoring The Potential Energy Surface Of The Cyclic Water Trimer, Julie A. Andersen, Kelly Crager, Lisa Fedoroff, Gregory S. Tschumper
Anchoring The Potential Energy Surface Of The Cyclic Water Trimer, Julie A. Andersen, Kelly Crager, Lisa Fedoroff, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
Six cyclic stationary points on the water trimer potential energy surface have been fully optimized at the MP2 level with the aug-cc-pVQZ basis set. In agreement with previous work, harmonic vibrational frequencies indicate that two structures are minima, three are transition states connecting minima on the surface while the remaining stationary point is a higher-order saddle point. The 1-and n-particle limits of the electronic energies of each of these six structures were estimated by systematically varying both the basis sets and theoretical methods. The former limit was approached with the cc-pVXZ and aug-cc-pVXZ families of basis sets (X=2-7) while MP2, …
Mössbauer Spectral Study Of The Magnetocaloric Femnp₁₋ₓasₓ Compounds, Raphäel P. Hermann, Ojied Tegus, Ekkehard H. Brück, K. H. J. Buschow, Frank R. De Boer, Gary J. Long, Fernande Grandjean
Mössbauer Spectral Study Of The Magnetocaloric Femnp₁₋ₓasₓ Compounds, Raphäel P. Hermann, Ojied Tegus, Ekkehard H. Brück, K. H. J. Buschow, Frank R. De Boer, Gary J. Long, Fernande Grandjean
Chemistry Faculty Research & Creative Works
The magnetic phase transitions in the FeMnP1-xAsx compounds with x= 0.25, 0.35, 0.45, 0.50, and 0.55, have been studied by iron-57 Mössbauer spectroscopy. The ferromagnetic and antiferromagnetic spectra have been analyzed with a model that takes into account the random distribution of the P and As near-neighbor anions of a given iron site. This distribution is a binomial distribution of the contributions to the spectra of each iron with n As near neighbors. A magnetostriction model has been used to characterize the temperature induced paramagnetic to ferromagnetic first-order phase transition and order parameters, ηF=2.6, 2.3, …
Additive-Assisted Cerium-Based Electrolytic Coating Process For Corrosion Protection Of Aluminum Alloys, James O. Stoffer, Thomas J. O'Keefe, Eric L. Morris, Scott Hayes, Paul Yu, Alex Williams, Xuan Lin
Additive-Assisted Cerium-Based Electrolytic Coating Process For Corrosion Protection Of Aluminum Alloys, James O. Stoffer, Thomas J. O'Keefe, Eric L. Morris, Scott Hayes, Paul Yu, Alex Williams, Xuan Lin
Chemistry Faculty Research & Creative Works
The corrosion resistance of an aluminum or aluminum alloy component is enhanced by immersing an aluminum alloy to act as a cathode and an oxygen-evolving anode in an electrolyte comprising water, cerium ions, and an additive selected from among animal gelatin, derivatives of animal gelatin, and amino acids, then passing an electrical current through the electrolyte to deposit a cerium-based coating onto the aluminum-based component.
Solvent And Method For Extraction Of Triglyceride Rich Oil, Shubhender Kapila, Paul Ki-Souk Nam, V. J. Flanigan
Solvent And Method For Extraction Of Triglyceride Rich Oil, Shubhender Kapila, Paul Ki-Souk Nam, V. J. Flanigan
Chemistry Faculty Research & Creative Works
The present invention relates to a solvent for use in extracting oil from an oil bearing material, such as soybeans, with the solvent resulting in the selective extraction of a triglyceride rich oil, which contains 95% or greater triglycerides and non-polar constituents, with the solvent comprised of a hydrocarbon, preferably hexane, and a fluorocarbon, so that the solvent has a viscosity less than 2.6 centipoise and a polarity of less than 0.1. The present invention also relates to a method of using the solvent to extract the triglyceride rich oil, with the method including preferably extracting the oil at a …
Growth And Magnetic Properties Of Mno₂-Δ Nanowire Microspheres, Jinbo Yang, X.-D. Zhou, Satish K. Malik, C. S. Wang, William Joseph James
Growth And Magnetic Properties Of Mno₂-Δ Nanowire Microspheres, Jinbo Yang, X.-D. Zhou, Satish K. Malik, C. S. Wang, William Joseph James
Materials Science and Engineering Faculty Research & Creative Works
We report the synthesis of MnO2-delta microspheres using hydrothermal and conventional chemical reaction methods. The microspheres of MnO2-delta consist of nanowires having a diameter of 20-50 nm and a length of 2-8 µm. The value of oxygen vacancy delta estimated from x-ray photoelectron spectrum is 0.3. The magnetization versus temperature curve indicates a magnetic transition at about 13 K. It is found that a parasitic ferromagnetic component is imposed on the antiferromagnetic structure of MnO2-delta, which might result from distortion of the lattice structure due to oxygen vacancies. The magnetic transition temperature TN is about 10 K lower than that …
Solvent And Method For Extraction Of Triglyceride Rich Oil, Shubhender Kapila, Paul Ki-Souk Nam, V. J. Flanigan
Solvent And Method For Extraction Of Triglyceride Rich Oil, Shubhender Kapila, Paul Ki-Souk Nam, V. J. Flanigan
Chemistry Faculty Research & Creative Works
The present invention relates to a solvent for use in extracting oil from an oil bearing material, such as soybeans, with the solvent resulting in the selective extraction of a triglyceride rich oil, which contains 95% or greater triglycerides and non-polar constituents, with the solvent comprised of a hydrocarbon, preferably hexane, and a fluorocarbon, so that the solvent has a viscosity less than 2.6 centipoise and a polarity of less than 0.1. The present invention also relates to a method of using the solvent to extract the triglyceride rich oil, with the method including preferably extracting the oil at a …
A Magnetic And Mössbauer Spectral Study Of The Spin Reorientation In Ndfe₁₁Ti And Ndfe₁₁Th, Cristina Piquer, Fernande Grandjean, Olivier Isnard, Viorel Pop, Gary J. Long
A Magnetic And Mössbauer Spectral Study Of The Spin Reorientation In Ndfe₁₁Ti And Ndfe₁₁Th, Cristina Piquer, Fernande Grandjean, Olivier Isnard, Viorel Pop, Gary J. Long
Chemistry Faculty Research & Creative Works
The influence of hydrogenation on the spin reorientation in the presence of neodymium was investigated in NdFe11Ti and NdFe11TH. The magnetic properties of these compounds were determined by utilizing ac magnetic susceptibility, thermomagnetic, and iron-57 Mössbauer spectral analysis. It was found that the these compounds had two advantages as hard magnetic materials such as: a high iron content yielding high magnetization and a high Curie temperature. The investigation results show that these compounds undergo a spin-reorientation transition at ~185 K and at 100± K, from an axial magnetic phase at high temperature to a basal magnetic …
Characterization And Magnetic Properties Of Core/Shell Structured Fe/Au Nanoparticles, Sung-Jin Cho, Susan M. Kauzlarich, Justin Olamit, Kai Liu, Fernande Grandjean, Leïla Rebbouh, Gary J. Long
Characterization And Magnetic Properties Of Core/Shell Structured Fe/Au Nanoparticles, Sung-Jin Cho, Susan M. Kauzlarich, Justin Olamit, Kai Liu, Fernande Grandjean, Leïla Rebbouh, Gary J. Long
Chemistry Faculty Research & Creative Works
Au-coated Fe nanoparticles have been prepared by using a reverse micelle method through reduction of an aqueous solution. Characterizations have been carried out over time to probe the oxidation of Fe. Immediately after synthesis, the samples exhibit metallic conduction and a negative magnetoresistance, consistent with the presence of α-Fe. The temperature dependence of magnetization displays a maximum at a blocking temperature of around 150 K. After a period of 1 month, the samples exhibit insulating behavior, indicating the oxidation of the Fe core. Mössbauer spectroscopy indicates the presence of an α-Fe component and a broad distribution of local environments.
Dynamic Correction Of A Distorted Image Using A Photorefractive Polymeric Composite, Jeffrey G. Winiarz, Fassil Ghebremichael, Jayan Sanders Thomas, Gerald R. Meredith, Nasser N. Peyghambarian
Dynamic Correction Of A Distorted Image Using A Photorefractive Polymeric Composite, Jeffrey G. Winiarz, Fassil Ghebremichael, Jayan Sanders Thomas, Gerald R. Meredith, Nasser N. Peyghambarian
Chemistry Faculty Research & Creative Works
We demonstrate, for the first time, the dynamic correction of aberrated images in real-time using a polymeric composite with fast response times. The current novel experimental design is capable of restoring a phase aberrated, image carrying laser beam, to nearly its original quality. The ability to reconstruct images in real-time is demonstrated through the changing of the aberrating medium at various speeds. In addition, this technique allows for the correction of images in motion, demonstrated through the oscillatory movement of the resolution target. We also have demonstrated that important parameters of the materials in the study such as response times, …
Real Versus Artifactual Symmetry-Breaking Effects In Hartree-Fock, Density-Functional, And Coupled-Cluster Methods, Nicholas J. Russ, T. Daniel Crawford, Gregory S. Tschumper
Real Versus Artifactual Symmetry-Breaking Effects In Hartree-Fock, Density-Functional, And Coupled-Cluster Methods, Nicholas J. Russ, T. Daniel Crawford, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
The relative abilities of Hartree-Fock, density-functional theory (DFT) and coupled-cluster theory were used to investigate symmetry breaking in polyatomic molecules. It was observed that for degenerate electronic states, symmetry breaking in the nuclear framework may result from first-order Jahn-Teller (SOJT) effects. Displacements along Non totally symmetric nuclear coordinates, however, may lead to mixing of the states if their respective irreducible representations correlate in the reduced symmetry point group. Coupled-cluster theory correctly describes the strength of SOJT coupling, assuming that the full CCSDT method provides a reasonable approximation of the exact wave function.
Ab Initio Studies Of Π⋯Π Interactions: The Effects Of Quadruple Excitations, Brian W. Hopkins, Gregory S. Tschumper
Ab Initio Studies Of Π⋯Π Interactions: The Effects Of Quadruple Excitations, Brian W. Hopkins, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
To examine the effects of including quadruple excitations in the electron correlation treatment when computing the binding energy of van der Waals dimers, we have calculated MP2, CCSD, CCSD(T), and CCSD(TQ) interaction energies for several van der Waals complexes ranging from helium dimer to furan dimer. Through comparison of CCSD(TQ) and CCSD(T) binding energies the first direct assessment of the effects of quadruple excitations on π⋯π interactions is presented. The influence of triple excitations is assessed not only in the conventional manner that permeates the literature (comparison of CCSD(T) and MP2 interaction energies) but also via comparison of CCSD(T) and …
Extending The Oniom Integrated Mo/Mo Approach To Hydrogen Bonding In Biologic Systems: Serine-Water And Threonine-Water Dimers, Brian W. Hopkins, Gregory S. Tschumper
Extending The Oniom Integrated Mo/Mo Approach To Hydrogen Bonding In Biologic Systems: Serine-Water And Threonine-Water Dimers, Brian W. Hopkins, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
A series of two-layer ONIOM (MO:MO) methods have been systematically applied to two biologically important hydrogen-bonded dimers. Single conformations of the serine-water dimer and of the threonine-water dimer were optimized with the MP2 technique and a DZP++ basis set. The counterpoise corrected and uncorrected dissociation energies of the dimers were then computed with RHF, B3LYP, MP2, and CCSD(T) electronic structure techniques with 3-21G, 6-31+G(d), and DZP++ basis sets as well as every possible two-layer ONIOM permutation using either CCSD(T)/DZP++ or MP2/DZP++ as the high-level method. To judge the performance of each technique, the data are compared to results obtained with …
Laser Writing Of Semiconductor Nanoparticles And Quantum Dots, Massimo F. Bertino, Raghuveer Reddy Gadipalli, J. Greg Story, C. G. Williams, Guo-Hui Zhang, Chariklia Sotiriou-Leventis, Akira Tokuhiro, Suchi Guha, Nicholas Leventis
Laser Writing Of Semiconductor Nanoparticles And Quantum Dots, Massimo F. Bertino, Raghuveer Reddy Gadipalli, J. Greg Story, C. G. Williams, Guo-Hui Zhang, Chariklia Sotiriou-Leventis, Akira Tokuhiro, Suchi Guha, Nicholas Leventis
Physics Faculty Research & Creative Works
Silica aerogels were patterned with CdS using a photolithographic technique based on local heating with infrared (IR) light. The solvent of silica hydrogels was exchanged with an aqueous solution of the precursors CdNO3 and NH4 OH, all precooled to a temperature of 5°C. Half of the bathing solution was then replaced by a thiourea solution. After thiourea diffused into the hydrogels, the samples were exposed to a focused IR beam from a continuous wave, Nd-YAG laser. The precursors reacted in the spots heated by the IR beam to form CdS nanoparticles. We lithographed features with a diameter of …
Biologically Important Thiols In Various Vegetables And Fruits, Omca Demirkol, Craig D. Adams, Nuran Ercal
Biologically Important Thiols In Various Vegetables And Fruits, Omca Demirkol, Craig D. Adams, Nuran Ercal
Chemistry Faculty Research & Creative Works
Biological thiols are important antioxidants, and recent studies showed that their contents vary depending on the groups of foodstuffs. Therefore, we investigated the levels of some biological thiols in various vegetables and fruits by using a sensitive high-performance liquid chromatography (HPLC) technique. Biological thiols measured in some vegetables and fruits include glutathione (L-glutamyl-L-cysteinly glycine, GSH), N-acetylcysteine (NAC), captopril [CAP (C9H15NO3S)], homocysteine (HCYS), cysteine (CYS), and -glutamyl cysteine (GGC). Our results show that biological thiol contents are between 3-349 nM/g wet weight in vegetables and 4-136 nM/g wet weight in fruits. CAP is only found in asparagus (28 nM/g wet weight). …
Accuracy And Interferences For Enzyme-Linked Immunoassay Tests For Atrazine, Craig D. Adams, Hua Jiang, Michael Mcguire, Nicole Graziano, Alan Roberson, Michelle Frey
Accuracy And Interferences For Enzyme-Linked Immunoassay Tests For Atrazine, Craig D. Adams, Hua Jiang, Michael Mcguire, Nicole Graziano, Alan Roberson, Michelle Frey
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Atrazine is one of the most commonly used herbicides in the United States, therefore it is a regulatory concern and is extensively monitored in the environment, especially in drinking water. Because of the higher costs of gas chromatography (GC) methods, utility managers and regulators are considering the increased use of enzyme-linked immunosorbent assay (ELISA) methods for monitoring atrazine. an ELISA test kit was recently approved by the US Environmental Protection Agency. the research in this article points out potential biases and inaccuracies that may occur with such test kits. ELISA test kits for atrazine are typically precise (repeatable) but often …
2,4-Dinitrophenylhydrazones Of 2,4-Dihydroxybenzaldehyde, 2,4-Dihydroxyacetophenone And 2,4-Dihydroxybenzophenone, Russell G. Baughman, Kenneth L. Martin, Rajendra K. Singh, James O. Stoffer
2,4-Dinitrophenylhydrazones Of 2,4-Dihydroxybenzaldehyde, 2,4-Dihydroxyacetophenone And 2,4-Dihydroxybenzophenone, Russell G. Baughman, Kenneth L. Martin, Rajendra K. Singh, James O. Stoffer
Chemistry Faculty Research & Creative Works
In 2,4-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone N,N-dimethylformamide solvate (or 4-[(2,4-dinitrophenyl)-hydrazonomethyl]benzene-1,3-diol N,N-dimethylformamide solvate
Study Of Structural And Magnetic Properties Of Iron-Rich Mixed Rare-Earth Nddyfe (17-Y-X)Coxsiy Compounds, Kishore Kamaraju, Jinbo Yang, William B. Yelon, Oran Allan Pringle, M. S. Kim, Qingsheng Cai, William Joseph James
Study Of Structural And Magnetic Properties Of Iron-Rich Mixed Rare-Earth Nddyfe (17-Y-X)Coxsiy Compounds, Kishore Kamaraju, Jinbo Yang, William B. Yelon, Oran Allan Pringle, M. S. Kim, Qingsheng Cai, William Joseph James
Physics Faculty Research & Creative Works
A series of NdDyFe(17-y-x)CoxSiy solid solutions with = 2 and 3 and = 0.5 1.0 and 1.5 were prepared by induction melting stoichiometric amounts of high-purity elements. The postannealed samples consist of two phases belonging to the space groups R3 m and P63 mmc . The lattice parameters and the unit cell volumes were calculated from the refinements of the magnetic and structural unit cells using the FULLPROF version of the Rietveld program. For a fixed content of Co, the maximum Curie temperatures (305 C to 405 C) were observed in samples with = 1 and having two phases, a …