Physical Sciences and Mathematics Commons^™

Long-Residency Hydration, Cation Binding, And Dynamics Of Loop E/Helix Iv Rrna-L25 Protein Complex, Neocles B. Leontis, Kamila Réblová, Nad'a Špačková, Jaroslav Koča, Jiří Šponer

Chemistry Faculty Publications

Molecular dynamics simulations of RNA-protein complex between Escherichia coli loop E/helix IV (LE/HeIV) rRNA and L25 protein reveal a qualitative agreement between the experimental and simulated structures. The major groove of LE is a prominent rRNA cation-binding site. Divalent cations rigidify the LE major groove geometry whereas in the absence of divalent cations LE extensively interacts with monovalent cations via inner-shell binding. The HeIV region shows bistability of its major groove explaining the observed differences between x-ray and NMR structures. In agreement with the experiments, the simulations suggest that helix-alpha1 of L25 is the least stable part of the protein. …

Resonance-Enhanced Multiphoton Ionization For Real-Time Monitoring Of Trichloroethylene Formed By Degradation Of Tetrachloroethylene Using Zero-Valent Zinc, Kui Chen, Jack E. Pender, John L. Ferry, S. Michael Angel

Faculty Publications

Resonance-enhanced multiphoton ionization (REMPI) is investigated as a potential technique for real-time monitoring of selected volatile organochloride compounds (VOCs). In a proof-of-concept experiment, the progress of the reductive-degradation of tetrachloroethylene (PCE) to trichloroethylene (TCE) by zero-valent zinc was monitored by REMPI measurements performed in the headspace above the PCE solution. Two-photon resonant REMPI spectra of TCE and PCE were recorded over the wavelength range 305–320 nm. The concentrations of PCE and TCE in the headspace were monitored by measurement of the ionization signal with 315.64- and 310.48-nm excitation for PCE and TCE, respectively. Calibration curves yielded a linear range of …

Nanoscale Hydrophobic Interaction And Nanobubble Nucleation, T. Koishi, S. Yoo, K. Yasuoka, Xiao Cheng Zeng, T. Narumi, R. Susukita, A. Kawai, H. Furusawa, A. Suenaga, N. Okimoto, N. Futatsugi, T. Ebisuzaki

Xiao Cheng Zeng Publications

We report large-scale atomistic simulation of midrange nanoscale hydrophobic interaction, manifested by the nucleation of nanobubble between nanometer-sized hydrophobes at constrained equilibrium. When the length scale of the hydrophobes is greater than 2 nm, the nanobubble formation shows hysteresis behavior resembling the first-order transition. Calculation of the potential of mean force versus interhydrophobe distance provides a quantitative measure of the strength of the nanoscale hydrophobic interaction.

Ultra-Fast Formation Of Stable Nanoparticle Film Assemblies, Dan Sheibley, Renee Szymanik, Michael C. Leopold

Chemistry Faculty Publications

Novel assembled films of monolayer-protected clusters (MPCs) can be grown on gold and glass substrates with a 20-fold higher efficiency than established procedures. Thick MPC films grown using this new method, which can easily be scaled up or automated, are extremely stable and have properties identical to traditionally formed nanoparticle films, including unique quantized double layer charging effects. This new procedure for growing nanoparticle films shares the versatility of the traditional method but exhibits accelerated growth attributed to highly efficient sorption and mobility of metal ion linkers within swelled films and improved mass transfer of nanoparticles to assembly sites. Concentration …

Immobilization Of Fission Iodine By Reaction With A Fullerene Containing Carbon Compound And Insoluble Natural Organic Matrix, Spencer M. Steinberg, Gary Cerefice, David W. Emerson

Separations Campaign (TRP)

The recovery of iodine released during the processing of used nuclear fuel poses a significant challenge to the transmutation of radioactive iodine. During the first two years of this program we have examined the potential of Fullerene Containing Carbon compounds (FCC) developed by KRI, and natural organic matter (NOM) as sorbents for iodine released during the reprocessing of nuclear fuel. This work involved the development of bench-scale testing of the FCC and NOM material in a simulated process off-gas environment.

Research Objectives and Goals

• Develop bench-scale experimental set-up and procedures for simulating PUREX head-end vapor phase; Develop experimental procedures …

Hybrid Atomistic-Coarse-Grained Treatment Of Thin-Film Lubrication. Ii, Z.-B. Wu, Dennis J. Diestler, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A new hybrid atomistic-coarse-grained (HACG) treatment of reversible processes in multiple-scale systems involving fluid-solid interfaces was tested through isothermal-isobaric Monte Carlo simulations of the quasistatic shearing of a model two-dimensional lubricated contact comprising two planar Lennard-Jones solid substrates that sandwich a softer Lennard-Jones film. Shear-stress profiles (plots of shear stress T_yx versus lateral displacement of the substrates) obtained by the HACG technique, which combines an atomistic description of the interfacial region with a continuum description of regions well removed from the interface, are compared with “exact” profiles (obtained by treating the whole system at the atomic scale) for a …

Melting Points And Thermal Expansivities Of Proton-Disordered Hexagonal Ice With Several Model Potentials, Yuji Koyama, Hideki Tanaka, Guangtu Gao, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A method of free energy calculation is proposed, which enables to cover a wide range of pressure and temperature. The free energies of proton-disordered hexagonal ice (ice Ih) and liquid water are calculated for the TIP4P [J. Chem. Phys. 79, 926 (1983)] model and the TIP5P @J. Chem. Phys. 112, 8910 (2000) model. From the calculated free energy curves, we determine the melting point of the proton-disordered hexagonal ice at 0.1 MPa (atmospheric pressure), 50 MPa, 100 MPa, and 200 MPa. The melting temperatures at atmospheric pressure for the TIP4P ice and the TIP5P ice are found to be about …

Ice Nucleation In Internally Mixed Ammonium Sulfate/Dicarboxylic Acid Particles, Matthew E. Wise, Rebecca M. Garland, Margaret A. Tolbert

CUP Faculty Research

Recent studies have shown that tropospheric sulfate aerosols commonly contain 50% or more by mass organic species. The influence of these organics on the chemical and physical properties of sulfate aerosols is not fully established. Using an aerosol flow tube technique, we have determined ice nucleation temperatures for particles composed of ammonium sulfate and mixtures of ammonium sulfate with a series of dicarboxylic acids. A calibration curve was developed to allow us to convert the freezing temperatures to a saturation ratio required for ice nucleation. At levels detectable by our experimental technique we find that the freezing temperatures and critical …

Immobilization Of Fission Iodine By Reaction With A Fullerene Containing Carbon Compound And Insoluble Natural Organic Matrix: Quarterly Report August-September 2004, Spencer M. Steinberg

Separations Campaign (TRP)

During first year of the project we were able to demonstrate iodine sorption by a sphagnum peat and Ca(OH)2 mixture. We decided to explore varying the ratio of Ca(OH)2 to sphagnum on the retention of iodine in both the iodine generator experiments and the fuel rod simulator experiments.

We also constructed a device for simulating the dissolution of fuel rods. Early experiments were impacted by sorption of iodine onto various components of the sorption train. We have eliminated or minimized iodine sorption by the system components. We retested both FCC and the sphagnum using this device. In these experiments a …

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 …

Chemistry & Biochemistry Newsletter, Department Of Chemistry & Biochemistry, South Dakota State University

Chemistry & Biochemistry Newsletter: 2002-2015

Inside:

Page 2 CLS: Rewarding Field Looks for Increased Awareness

Page 3 Grant to Aid Ethanol Byproduct Research

Page 4 Studying World History in a Cold, Cold Place

Page 5 SDSU Research Finds Drugs React to Herbal Remedies; How’s Your Memory?

Page 6 Alumni News; Faculty and Staff News; Scholarship and Award Winners; Dean’s List – Spring 2004

Page 7 New Grad Students; New Faculty

Page 8 Exciting New Era for Development; Foundation Donors

Pictures From My Life With Polymer Science: Album 02, Otto Vogl

Otto Vogl

No abstract provided.

Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix: Neutronic Evaluation Of Zro2-Mgo Inert Fuels, E. Fridman, A. Galperin, E. Shwageraus

Fuels Campaign (TRP)

Second task of the BGU part of “Dissolution, Reactor, and Environmental Behavior of ZrO₂-MgO Inert Fuel Matrix” project aims at evaluation of the fertile free fuel matrix composition effect on the fuel reactivity and corresponding reactivity limited burnup. Fertile free fuel with different MgO to ZrO₂ ratio in the matrix will require different PuO₂ loading in order to assure certain fuel cycle length. This is due to the fact that absorption cross section of Zr is slightly higher than that of Mg, although absorption in both of these elements is small compared to Pu. Therefore, the …

The Armstrong Chemical Bond, Armstrong Atlantic State University

Chemical Bond Newsletter (2004-2005)

No abstract provided.

Function Of The Signal Peptide And N- And C-Terminal Propeptides In The Leucine Aminopeptidase From Aeromonas Proteolytica, Krzysztof P. Bzymek, Ventris M. D'Souza, Guanjing Chen, Heidi Campbell, Alice Mitchell, Richard C. Holz

Chemistry Faculty Research and Publications

The leucine aminopeptidase from Aeromonas proteolytica (also known as Vibrio proteolyticus) (AAP) is a metalloenzyme with broad substrate specificity. The open reading frame (ORF) for AAP encodes a 54 kDa enzyme, however, the extracellular enzyme has a molecular weight of 43 kDa. This form of AAP is further processed to a mature, thermostable 32 kDa form but the exact nature of this process is unknown. Over-expression of different forms of AAP in Escherichia coli (with AAP's native leader sequence, with and without the N- and/or C-terminal propeptides, and as fusion protein) has allowed a model for the processing of …

Inside Unlv, Diane Russell, Carol C. Harter, Cate Weeks, Cayrn Key

Inside UNLV

No abstract provided.

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 …

Studies Of The Relationship Between The Structure And Properties Of Interfacial Thin Films, Mark Anderson

Mark R. Anderson

No abstract is available at this time.

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Sean Hsieh

Separations Campaign (TRP)

The whole chemical separation process is complex to the point that definitely requires certain level of systematic coordination. To perform smoothly and meet the target extraction rates among those processes, this research proposed a general-purpose systems engineering model.

A general purposed systems engineering model, Transmutation Research Program System Engineering Model Project (TRPSEMPro), was developed based on the above design concept. The system model includes four main parts: System Manager, Model Integration, Study Plan, and Solution Viewer. System Manager supervises all the case (problem) creation, and functionality definition. Model Integration identifies chemical extraction processes and their execution sequence. Study Plan is …

Development Of A Systems Engineering Model Of The Chemical Separations Process: Final Report, Yitung Chen, Sean Hsieh

Separations Campaign (TRP)

The whole chemical separation process is complex to the point that definitely requires certain level of systematic coordination. To perform smoothly and meet the target extraction rates among those processes, this research proposed a general-purpose systems engineering model.

A general purposed systems engineering model, Transmutation Research Program System Engineering Model Project (TRPSEMPro), was developed based on the above design concept. The system model includes four main parts: System Manager, Model Integration, Study Plan, and Solution Viewer. TRPSEMPro can apply not only to chemical separation process, but also a general system model.

Software engineering and Object Oriented Analysis and Design (OOA&D) …

Evaluation Of Fluorapatite As A Waste-Form Material: Fourth Quarter Report, June 1 - September 30, 2004, Dennis W. Lindle, Oliver Hemmers

Separations Campaign (TRP)

Fluorapatite, fluorinated calcium phosphate, has been identified as a potential matrix for the entombment of the zirconium fluoride fission product waste stream from the proposed FLEX process. If the efficacy of fluorapatite-based waste-storage can be demonstrated, then new and potentially more-efficient options for handling and separating high-level wastes, based on fluoride-salt extraction, will become feasible. This proposal will develop a dual-path research project to develop a process to fabricate a synthetic fluorapatite waste form for the ZrF₄, FP waste stream, characterize the waste form, examine its performance under environmental conditions, and correlate the behavior of the waste form …

1H, 13C, And 15N Assignments For The Archaeglobus Fulgidis Protein Af2095, Robert Powers, Thomas B. Acton, Yi-Wen Chiang, P. K. Rajan, John R. Cort, Michael A. Kennedy, Jinfeng Liu, Lichung Ma, Burkhard Rost, Gaetano T. Montelione

Robert Powers Publications

Structural genomics is providing a means to determine the molecular and cellular function for the vast amount of proteins in the Human proteome that lack any explicit experimental information by characterizing the complete range of protein folds (Montelione, 2001). The Northeast Structural Genomics Consortium (NESG; http://www.nesg.org/) is a pilot project funded by the National Institutes of Health Protein Structure Initiative, focusing on proteins from eukaryotic model organisms including humans. The thermophillic archaea Archaeglobus fulgidis AF2095 protein is an example of a protein of unknown biological function targeted for structural analysis by NESG. AF2095 belongs to the Pfam family PF01981 – …

Curtius Rearrangement And Wolff Homologation Of Functionalized Peroxides, Patrick Dussault, Chunping Xu

Patrick Dussault Publications

The Curtius and Wolff rearrangements of peroxide-containing alkanoyl azides and diazoketones provide an efficient entry to peroxysubstituted amines, isocyanates, carbamates, and peroxyalkanoates.

Includes 6 pages of "Experimental/Supporting Information" not published with the printed journal edition, and previously available only online.

Synthesis And Characterization Of Dendrimer Templated Supported Bimetallic Pt-Au Nanoparticles, Huifang Lang, S. Maldonado, K. J. Stevenson, Bert D. Chandler

Chemistry Faculty Research

Bimetallic dendrimer-stabilized nanoparticles (DSNs) were used to prepare supported Pt-Au catalysts within the bulk miscibility gap for this binary system. Hydroxy-terminated generation 5 PAMAM dendrimers were used to prepare Cu0 nanoparticles (NPs). The Cu⁰ NPs were subsequently used to reduce K₂PtCl₄ and HAuCl₄, preparing stabilized bimetallic Pt-Au NPs with a 1:1 stoichiometry. The stabilized NPs were adsorbed onto a high surface area silica support and thermally activated to remove the dendrimers. Transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), and infrared spectroscopy of adsorbed CO showed that this preparation route resulted in NPs in …

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 …

In Situ Enzymatic Screening (Ises) Of P,N-Ligands For Ni(0)- Mediated Asymmetric Intramolecular Allylic Amination, David B. Berkowitz, Weijun Shen, Gourhari Maiti

David Berkowitz Publications

An in situ enzymatic screening (ISES) approach to rapid catalyst evaluation recently pointed to Ni(0) as a new candidate transition metal for intramolecular allylic amination. This led to further exploration of chiral bidentate phosphine ligands for such transformations. Herein, a variety of P,N-ligands are examined for this Ni(0)-chemistry, using a model reaction leading into the vinylglycinol scaffold. On the one hand, an N,N-bis(2-diphenylphosphinoethyl)alkylamine (‘PNP’) ligand proved to be the fastest ligand yet seen for this Ni(0)-transformation. On the other, phosphinooxazoline (PHOX) ligands of the Pfaltz–Helmchen– Williams variety gave the highest enantioselectivities (up to 51% ee) among P,N-ligands …

9-Ethyl-3-Methyl-1, 6-Dinitrocarbazole, Erol Asker, John Masnovi

Chemistry Faculty Publications

No abstract provided.

Application Of Microgels For Optical Tagging, J. Michael Carthcart, L. Andrew Lyon, Marcus Weck, Robert D. Bock

Biology, Chemistry, and Environmental Sciences Faculty Books and Book Chapters

In this paper we present results from our research into the use of microgel-based photonic crystals in an optical tagging application. The basis for this research is the phenomena of self-assembly of hydrogel nano- and microparticles (i.e., microgels) into colloidal crystal Bragg reflectors. Previous research has demonstrated the assembly of Bragg structures that are sensitive in the visible spectral region. This current research focuses on the extension of this process into the infrared regime and the use of these infrared-sensitive structures in the creation of an optical tag. In particular, the research effort emphasizes two primary areas: the development of …

Rapid And Convenient Method For Preparing Masters For Microcontact Printing With 1–12 Μm Features, Lloyd W. Zilch, Ghaleb A. Husseini, Yit-Yian Lua, Michael V. Lee, Kevin R. Gertsch, Bennion R. Cannon, Robert M. Perry, Eric T. Sevy, Matthew C. Asplund, Adam T. Woolley, Matthew R. Linford

Faculty Publications

Mechanical scribing can be employed to create surfaces with recessed features. Through replica molding elastomeric copies of these scribed surfaces are created that function as stamps for microcontact printing. It is shown that this new method for creating masters for microcontact printing can be performed with a computer-controlled milling machine (CNC), making this method particularly straightforward and accessible to a large technical community that does not need to work in a particle free environment. Thus, no clean room, or other specialized equipment is required, as is commonly needed to prepare masters. Time-of-flight secondary ion mass spectrometry confirms surface pattering by …

Evidence Of Linear Lattice Expansion And Covalency Enhancement In Rutile Tio2 Nanocrystals, Guangshe Li, Juliana Boerio-Goates, Brian F. Woodfield, Liping Li

Faculty Publications

Lattice variations and bonding characteristics in rutile TiO2 nanocrystals were examined by x-ray diffraction and x-ray photoelectron spectroscopy. With a reduction in the physical dimensions, rutile TiO2 nanocrystals show a linear lattice expansion and an anomalous covalency enhancement in apparent contradiction to the ionicity increase in BaTiO3 and CuO nanocrystals as reported recently by S. Tsunekawa et al. [Phys. Rev. Lett. 2000, 85, 3440] and V. R. Palkar et al. [Phys. Rev. B 1996, 53, 2167]. A surface defect dipole model is proposed to explain these physical phenomena in terms of the strong interactions among the surface dipoles that produce …