Physics Commons^™

Posterminaries: After Nabarro, Alexander H. King

Alexander H. King

With the passing of Frank Nabarro in July of this year, we have lost one of the founding fathers of materials science. His name appears in many of the textbooks from which we train our students today, and also on the spines of several volumes on dislocation theory, including his classic monograph on the subject. He rightly stands among the gods of our field. Ninety years old at his death, he was a sprightly dancer at the frontiers of knowledge, right up to the end.

Sum Frequency Generation Vibrational Spectroscopic And High-Pressure Scanning Tunneling Microscopic Studies Of Benzene Hydrogenation On Pt(111), Kaitlin M. Bratlie, Max O. Montano, Lucio D. Flores, Matti Paajanen, Gabor A. Somorjai

Kaitlin M. Bratlie

Sum frequency generation (SFG) vibrational spectroscopy and high-pressure scanning tunneling microscopy (HP-STM) have been used in combination for the first time to study a catalytic reaction. These techniques have been able to identify surface intermediates in situ during benzene hydrogenation on a Pt(111) single-crystal surface at Torr pressures.

Afci Quarterly Input – Unlv July 1 Through September 30, 2006, Harry Reid Center For Environmental Studies. Nuclear Science And Technology Division

Transmutation Research Program Reports (TRP)

Quarterly report highlighting research projects, activities and objectives of the Transmutation Research Program at the Nuclear Science & Technology Division, Harry Reid Research Center.

The University of Nevada, Las Vegas supports the AFCI through research and development of technologies for economic and environmentally sound refinement of spent nuclear fuel. The UNLV program has four components: infrastructure, international collaboration, student-based research, and management and program support.

Posterminaries: The Scales Of Judgement, Alexander H. King

Alexander H. King

Materials scientists are generally well-versed in physics, and physics, above all, is a science of measurements. The first instinct of a physicist is to parse a problem in terms of its measurables in the dimensions of mass, length, and time, and it is the shifting of attention down the scale of length that particularly characterizes our present times as the Nano Age.

Low-Energy Nondipole Effects In Molecular Nitrogen Valence-Shell Photoionization, Oliver Hemmers, Renaud Guillemin, D. Rolles, A. Wolska, Dennis W. Lindle, E. P. Kanter, B. Krassig, S. H. Southworth, R. Wehlitz, B. Zimmermann, V. Mckoy, P. W. Langhoff

Environmental Studies Faculty Publications

Observations are reported for the first time of significant nondipole effects in the photoionization of the outer-valence orbitals of diatomic molecules. Measured nondipole angular-distribution parameters for the 3σ_g, 1π_u, and 2σ_u shells of N₂ exhibit spectral variations with incident photon energies from thresholds to ∼200  eV which are attributed via concomitant calculations to particular final-state symmetry waves arising from (E1)⊗(M1,E2) radiation-matter interactions first-order in photon momentum. Comparisons with previously reported K-edge studies in N₂ verify linear scaling with photon momentum, accounting in part for the significantly enhanced nondipole behavior observed in inner-shell ionization …

48th Rocky Mountain Conference On Analytical Chemistry

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 48th annual meeting of the Rocky Mountain Conference on Analytical Chemistry, co-endorsed by the Colorado Section of the American Chemical Society and the Rocky Mountain Section of the Society for Applied Spectroscopy. Held in Breckenridge, Colorado, July 23-27, 2006.

Structural And Magnetic Properties Of La Mn₁₋ₓfeₓo₃ (0 < X < 1.0), X.-D. Zhou, L. R. Pederson, Qingsheng Cai, Jinbo Yang, B. J. Scarfino, M. Kim, William B. Yelon, William Joseph James, Harlan U. Anderson, C. Wang

Materials Science and Engineering Faculty Research & Creative Works

Electronic, structural, and magnetic properties of Mn-doped lanthanum ferrites were studied by neutron diffraction, superconducting quantum interference device, and impedance spectroscopy. Neutron diffraction refinements were performed with the constraint of full La occupancy, which showed the presence of excess oxygen when x < 0.4. Mixed valent Mn cations and cation vacancies, therefore, exist in all the samples. The samples with x > 0.7 are magnetically ordered at room temperature with orthorhombic symmetry (Pbnm). When x < 0.3 the structure is rhombohedral and magnetically disordered above 16 K. The majority carriers, electron holes, correspond to high oxidation states of Mn. The carrier concentration is determined from the Seebeck coefficients, and is a function of temperature and Fe concentration. The measurements of conductivity and Seebeck coefficients show polaron hopping at elevated temperatures.

Kinetic And Spectroscopic Characterization Of The E134a- And E134d-Altered Dape-Encoded N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase From Haemophilus Influenzae, Ryan S. Davis, David L. Bienvenue, Sabina I. Swierczek, Danuta M. Gilner, Lakshman Rajagopal, Brian Bennett, Richard C. Holz

Physics Faculty Research and Publications

Glutamate-134 (E134) is proposed to act as the general acid/base during the hydrolysis reaction catalyzed by the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) from Haemophilus influenzae. To date, no direct evidence has been reported for the role of E134 during catalytic turnover by DapE. In order to elucidate the catalytic role of E134, altered DapE enzymes were prepared in which E134 was substituted with an alanine and an aspartate residue. The Michaelis constant (K _m) does not change upon substitution with aspartate but the rate of the reaction changes drastically in the following order: glutamate (100% …

Nanometal Containing Nanocomposites And Photolithographic Polyaniline Nanofibers, Frank D. Blum, Sunil K. Pillalamarri, Lalani K. Werake, J. Greg Story, Massimo F. Bertino, Akira Tokuhiro

Chemistry Faculty Research & Creative Works

A report on recent progress from our laboratories on the nanostructures produced from novel synthesis techniques will be discussed. Using high-energy radiation (γ-rays) we have been able to produce conducting polymer nanofibers and nanorods of polyaniline and polypyrrole without the use of a separate template or capping agent. This technique has been extended, with the addition of metal ions, to a "one pot" synthesis, producing conducting nanocomposites. These nanocomposites contain metal nanoparticles which decorate the conducting nanofibers. We have also recently shown that these systems can be photopatterned to produce novel structures. We believe that these systems will be useful …

Femtosecond Nuclear Motion Of Hcl Probed By Resonant X-Ray Raman Scattering In The Cl 1s Region, Marc Simon, Loic Journel, Stephane Carniato, Richard Taieb, I. Minkov, Faris Gel'mukhanov, P. Salek, H. Agren, Renaud Guillemin, Wayne C. Stolte, A. C. Hudson, Dennis W. Lindle

Chemistry and Biochemistry Faculty Research

Femtosecond dynamics are observed by resonant x-ray Raman scattering (RXS) after excitation along the dissociative Cl 1s→6ơ* resonance of gas-phase HCl. The short core-hole lifetime results in a complete breakdown of the common nondispersive behavior of soft-x-ray transitions between parallel potentials. We evidence a general phenomenon of RXS in the hard-x-ray region: a complete quenching of vibrational broadening. This opens up a unique opportunity for superhigh resolution x-ray spectroscopy beyond vibrational and lifetime limitations.

Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert J. Hinde

Chemistry Publications and Other Works

We consider the influence of population size on the accuracy of diffusion quantum Monte Carlo simulations that employ descendant weighting or forward walking techniques to compute expectation values of observables that do not commute with the Hamiltonian. We show that for a simple model system, the d-dimensional isotropic harmonic oscillator, the population size must increase rapidly with d in order to ensure that the simulations produce accurate results. When the population size is too small, expectation values computed using descendant-weighted diffusion quantum Monte Carlo simulations exhibit significant systematic biases.

Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde

Chemistry Publications and Other Works

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H₂ van der Waals dimer. The primary focus of our calculations is on the H₂ bond length dependence of the dipole moment, which determines the intensities of both the collision-induced H₂ = 1 ← 0 fundamental band in gaseous Ar–H₂ mixtures and the dopant-induced H₂ = 1 ← 0 absorption feature in Ar-doped solid H₂ matrices. Our calculations employ large atom-centered basis sets, diffuse bond functions positioned between the two monomers, and a coupled cluster treatment of valence electron correlation; core-valence correlation …

Posterminaries: Plain Text, Alexander H. King

Alexander H. King

You just can’t win an argument with an English professor.

Thermal Effects On Domain Orientation Of Tetragonal Piezoelectrics Studied By In Situ X-Ray Diffraction, Wonyoung Chang, Alexander H. King, Keith J. Bowman

Alexander H. King

Thermal effects on domain orientation in tetragonal lead zirconate titanate (PZT) and lead titanate (PT) have been investigated by using in situ x-ray diffraction with an area detector. In the case of a soft PZT, it is found that the texture parameter called multiples of a random distribution (MRD) initially increases with temperature up to approximately 100 °C and then falls to unity at temperatures approaching the Curie temperature, whereas the MRD of hard PZT and PT initially undergoes a smaller increase or no change. The relationship between the mechanical strain energy and domain wall mobility with temperature is discussed.

Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde

Robert Hinde

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H₂ van der Waals dimer. The primary focus of our calculations is on the H₂ bond length dependence of the dipole moment, which determines the intensities of both the collision-induced H₂ = 1 ← 0 fundamental band in gaseous Ar–H₂ mixtures and the dopant-induced H₂ = 1 ← 0 absorption feature in Ar-doped solid H₂ matrices. Our calculations employ large atom-centered basis sets, diffuse bond functions positioned between the two monomers, and a coupled cluster treatment of valence electron correlation; core-valence correlation …

Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert Hinde

Robert Hinde

We consider the influence of population size on the accuracy of diffusion quantum Monte Carlo simulations that employ descendant weighting or forward walking techniques to compute expectation values of observables that do not commute with the Hamiltonian. We show that for a simple model system, the d-dimensional isotropic harmonic oscillator, the population size must increase rapidly with d in order to ensure that the simulations produce accurate results. When the population size is too small, expectation values computed using descendant-weighted diffusion quantum Monte Carlo simulations exhibit significant systematic biases.

Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix, Kenneth Czerwinski

Fuels Campaign (TRP)

This project examines inert fuels containing ZrO₂ and MgO as the inert matrix, with the relative amount of MgO varied from 30% to 70% in ZrO₂. Reactor physics calculations are used to examine suitable quantities of burnable poisons from the candidate elements Gd, Er, or Hf with reactor grade Pu providing the fissile component, with up to 10% of ²³⁹Pu. Ceramics are synthesized and characterized based on the reactor physics results. The solubility of the fuel ceramics, in reactor conditions, reprocessing conditions, and repository conditions, are investigated in a manner to provide thermodynamic data necessary for …

Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Thomas Hartmann

Fuels Campaign (TRP)

A wide variety of fuel concepts are considered for advanced reactor technology including metals, metal oxides or metal nitrides as solid solutions or composite materials. Nitride fuels have appropriate properties for advanced fuels including high thermal conductivity, thermal stability, solid-state solubility of actinides, fissile metal density, and suitable neutronic properties. A drawback of nitride fuels involves their synthesis. A key parameter for preparing oxide fuels is the precipitation step in the sol-gel process. For nitride fuels, the current synthetic route is carbothermic reduction from the oxide to the nitride. This process step is based on solid phase reactions and for …

University Of Nevada, Las Vegas Transmutation Research Program Annual Report Academic Year 2005-2006, Anthony Hechanova, Rebecca Arbour

Transmutation Research Program Reports (TRP)

It is my pleasure to present the UNLV Transmutation Research Program’s fifth annual report that highlights the academic year 2005 – 2006. Supporting this document are the many technical reports and scientific papers that have been generated over the past five years.

In the fifth year of our program, we saw amazing growth in the Radiochemistry Ph.D. program with a total of 12 students in the second year of the program (twice the number we anticipated in the program proposal). In the back of this issue, under Infrastructure Augmentation, you will find some news about the new academic programs sponsored …

Automated Peak Identification For Time -Of -Flight Mass Spectroscopy, Haijian Chen

Dissertations, Theses, and Masters Projects

The high throughput capabilities of protein mass fingerprints measurements have made mass spectrometry one of the standard tools for proteomic research, such as biomarker discovery. However, the analysis of large raw data sets produced by the time-of-flight (TOF) spectrometers creates a bottleneck in the discovery process. One specific challenge is the preprocessing and identification of mass peaks corresponding to important biological molecules. The accuracy of mass assignment is another limitation when comparing mass fingerprints with databases.;We have developed an automated peak picking algorithm based on a maximum likelihood approach that effectively and efficiently detects peaks in a time-of-flight secondary ion …

Crystal And Electronic Structures Of Linh₂, Jinbo Yang, X.-D. Zhou, Qingsheng Cai, William Joseph James, William B. Yelon

Materials Science and Engineering Faculty Research & Creative Works

The crystal structure of LiNH₂ was reinvestigated using powder neutron diffraction with high sensitivity. The compound crystallizes in the tetragonal space group I4 with lattice parameters α = b= 5.034 42 (24) Å, c = 10.255 58 (52) Å. It is found that H atoms occupy 8g1(0.2429, 0.1285, 0.1910) and 8g2 (0.3840, 0.3512, 0.1278) sites. The bond lengths between the nearest nitrogen and hydrogen atoms are 0.986 and 0.942 Å, respectively. The bond angle between H-N-H is about 99.97°. These results are significantly different from those of previous experiments. The electronic structure was calculated according to the revised structural …

Growth Of Ge Quantum Dots On Si(100)-(2×1) By Pulsed Laser Deposition, M. S. Hegazy, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

Self-assembled germanium quantum dots (QDs) were grown on Si(100)-(2×1) by pulsed laser deposition. In situ reflection-high energy electron diffraction (RHEED) and postdeposition atomic force microscopy are used to study the growth of the QDs. Several films of different thicknesses were grown at a substrate temperature of 400 °C using a Q-switched Nd:yttrium aluminum garnet laser (λ= 1064 nm, 40 ns pulse width, 23 J/cm ² fluence, and 10 Hz repetition rate). At low film thicknesses, hut clusters that are faceted by different planes, depending on their height, are observed after the completion of the wetting layer. With increasing film thickness, …

Characterization Of Violet Emission From Rb Optical Pumping Cells Used In Laser-Polarized Xenon Nmr Experiments, Indrajit Saha, Panayiotis Nikolaou, Nicholas Whiting, Boyd M. Goodson

Nicholas Whiting