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Hydrogenation of the alpha,beta-Unsaturated Aldehydes Acrolein, Crotonaldehyde, and Prenal over Pt Single Crystals: A Kinetic and Sum-Frequency Generation Vibrational Spectroscopy Study (open access)

Hydrogenation of the alpha,beta-Unsaturated Aldehydes Acrolein, Crotonaldehyde, and Prenal over Pt Single Crystals: A Kinetic and Sum-Frequency Generation Vibrational Spectroscopy Study

Sum-frequency generation vibrational spectroscopy (SFG-VS) and kinetic measurements using gas chromatography have been used to study the surface reaction intermediates during the hydrogenation of three {alpha},{beta}-unsaturated aldehydes, acrolein, crotonaldehyde, and prenal, over Pt(111) at Torr pressures (1 Torr aldehyde, 100 Torr hydrogen) in the temperature range of 295K to 415K. SFG-VS data showed that acrolein has mixed adsorption species of {eta}{sub 2}-di-{sigma}(CC)-trans, {eta}{sub 2}-di-{sigma}(CC)-cis as well as highly coordinated {eta}{sub 3} or {eta}{sub 4} species. Crotonaldehyde adsorbed to Pt(111) as {eta}{sub 2} surface intermediates. SFG-VS during prenal hydrogenation also suggested the presence of the {eta}{sub 2} adsorption species, and became more highly coordinated as the temperature was raised to 415K, in agreement with its enhanced C=O hydrogenation. The effect of catalyst surface structure was clarified by carrying out the hydrogenation of crotonaldehyde over both Pt(111) and Pt(100) single crystals while acquiring the SFG-VS spectra in situ. Both the kinetics and SFG-VS showed little structure sensitivity. Pt(100) generated more decarbonylation 'cracking' product while Pt(111) had a higher selectivity for the formation of the desired unsaturated alcohol, crotylalcohol.
Date: November 26, 2008
Creator: Kliewer, C.J. & Somorjai, G.A.
System: The UNT Digital Library
Assessing continuum postulates in simulations of granular flow (open access)

Assessing continuum postulates in simulations of granular flow

Continuum mechanics relies on the fundamental notion of a mesoscopic volume"element" in which properties averaged over discrete particles obey deterministic relationships. Recent work on granular materials suggests a continuum law may be inapplicable, revealing inhomogeneities at the particle level, such as force chains and slow cage breaking. Here, we analyze large-scale three-dimensional Discrete-Element Method (DEM) simulations of different granular flows and show that an approximate"granular element" defined at the scale of observed dynamical correlations (roughly three to five particle diameters) has a reasonable continuum interpretation. By viewing all the simulations as an ensemble of granular elements which deform and move with the flow, we can track material evolution at a local level. Our results confirm some of the hypotheses of classical plasticity theory while contradicting others and suggest a subtle physical picture of granular failure, combining liquid-like dependence on deformation rate and solid-like dependence on strain. Our computational methods and results can be used to guide the development of more realistic continuum models, based on observed local relationships betweenaverage variables.
Date: August 26, 2008
Creator: Rycroft, Chris; Kamrin, Ken & Bazant, Martin
System: The UNT Digital Library
Forward Neutral Pion Transverse Single Spin Asymmetries in p+p Collisions at sqrt s = 200 GeV (open access)

Forward Neutral Pion Transverse Single Spin Asymmetries in p+p Collisions at sqrt s = 200 GeV

We report precision measurements of the Feynman-x (x{sub F}) dependence, and first measurements of the transverse momentum (p{sub T}) dependence, of transverse single spin asymmetries for the production of {pi}{sup 0} mesons from polarized proton collisions at {radical}s = 200 GeV. The x{sub F} dependence of the results are in fair agreement with perturbative QCD (pQCD) model calculations that identify orbital motion of quarks and gluons within the proton as the origin of the spin effects. Results for the p{sub T} dependence at fixed x{sub F} are not consistent with these same pQCD-based calculations.
Date: November 26, 2008
Creator: STAR Collaboration
System: The UNT Digital Library
IKNO, a user facility for coherent terahertz and UV synchrotron radiation (open access)

IKNO, a user facility for coherent terahertz and UV synchrotron radiation

IKNO (Innovation and KNOwledge) is a proposal for a multi-user facility based on an electron storage ring optimized for the generation of coherent synchrotron radiation (CSR) in the terahertz frequency range, and of broadband incoherent synchrotron radiation (SR) ranging from the IR to the VUV. IKNO can be operated in an ultra-stable CSR mode with photon flux in the terahertz frequency region up to nine orders of magnitude higher than in existing 3rd generation light sources. Simultaneously to the CSR operation, broadband incoherent SR up to VUV frequencies is available at the beamline ports. The main characteristics of the IKNO storage and its performance in terms of CSR and incoherent SR are described in this paper. The proposed location for the infrastructure facility is in Sardinia, Italy.
Date: April 26, 2008
Creator: Sannibale, Fernando; Marcelli, Augusto & Innocenzi, Plinio
System: The UNT Digital Library
Surface species formed by the adsorption and dissociation of water molecules on Ru(0001) surface containing a small coverage of carbon atoms studied by scanning tunneling microscopy (open access)

Surface species formed by the adsorption and dissociation of water molecules on Ru(0001) surface containing a small coverage of carbon atoms studied by scanning tunneling microscopy

The adsorption and dissociation of water on a Ru(0001) surface containing a small amount ({le} 3 %) of carbon impurities was studied by scanning tunneling microscopy (STM). Various surface species are formed depending on the temperature. These include molecular H{sub 2}O, H{sub 2}O-C complexes, H, O, OH and CH. Clusters of either pure H{sub 2}O or mixed H{sub 2}O-OH species are also formed. Each of these species produces a characteristic contrast in the STM images and can be identified by experiment and by ab initio total energy calculations coupled with STM image simulations. Manipulation of individual species via excitation of vibrational modes with the tunneling electrons has been used as supporting evidence.
Date: April 26, 2008
Creator: UCB, Dept of Materials Science and Engineering
System: The UNT Digital Library
Progress with Electron Beam System for the Tevatron Electron Lenses (open access)

Progress with Electron Beam System for the Tevatron Electron Lenses

None
Date: June 26, 2008
Creator: Kamerdzhiev, Vsevolod; Kuznetsov, G. F.; Saewert, G. W. & Shiltsev, V. D.
System: The UNT Digital Library
Simulation of Wakefield Effect in ILC IR Chamber (open access)

Simulation of Wakefield Effect in ILC IR Chamber

To achieve super high luminosity, high current beams with very short bunch length are needed, which carry high intensity EM fields. For ILC, two bunch trains with bunch length of 300 {micro}m and bunch charge of 3.2nC are needed to collide at the IR to achieve the ILC luminosity goals. When the 300 {micro}m bunches pass through the IR chamber, wakefields will be excited, which will cause HOM power flowing through the IR chamber beam pipe to the final doublets due to the high frequency characteristic of the induced wakefields. Since superconducting technology is adopted for the final doublets of ILC BDS, whose operation stability might be affected by the HOM power produced at the IR chamber, quench might happen. In this paper, we did some analytical estimation and numerical simulation on the wakefield effects in ILC IR chamber.
Date: June 26, 2008
Creator: Pei, S; Seryi, A. & Raubenheimer, T.O.
System: The UNT Digital Library
High-Efficiency Solar Cells for Large-Scale Electricity Generation (open access)

High-Efficiency Solar Cells for Large-Scale Electricity Generation

One strategy for helping the solar industry to grow faster is to use very high efficiency cells under concentrating optics. By using lenses or mirrors to concentrate the light, very small solar cells can be used, reducing the amount of semiconductor material and allowing use of higher efficiency cells, which are now >40% efficient.
Date: September 26, 2008
Creator: Kurtz, S.; Olson, J.; Geisz, J.; Friedman, D.; McMahon, W.; Ptak, A. et al.
System: The UNT Digital Library
EUV mask reflectivity measurements with micron-scale spatial resolution (open access)

EUV mask reflectivity measurements with micron-scale spatial resolution

The effort to produce defect-free mask blanks for EUV lithography relies on increasing the detection sensitivity of advanced mask inspection tools, operating at several wavelengths. We describe the unique measurement capabilities of a prototype actinic (EUV wavelength) microscope that is capable of detecting small defects and reflectivity changes that occur on the scale of microns to nanometers. Types of defects: (a) Buried Substrate Defects: particles & pits (causes amplitude and/or phase variations); (b) Surface Contamination (reduces reflectivity and (possibly) contrast); (c) Damage from Inspection and Use (reduces the reflectivity of the multilayer coating). This paper presents an overview of several topics where scanning actinic inspection makes a unique contribution to EUVL research. We describe the role of actinic scanning inspection in four cases: defect repair studies; observations of laser damage; after scanning electron microscopy; and native and programmed defects.
Date: May 26, 2008
Creator: Goldberg, Kenneth A.; Rekawa, S. B.; Kemp, C. D.; Barty, A.; Anderson, E. H.; Kearney, Patrick et al.
System: The UNT Digital Library
Beam Collimation Studies for the ILC Positron Source (open access)

Beam Collimation Studies for the ILC Positron Source

Results of the collimation studies for the ILC positron source beam line are presented. The calculations of primary positron beam loss are done using the ELEGANT code. The secondary positron and electron beam loss, the synchrotron radiation along the beam line and the bremsstrahlung radiation in the collimators are simulated using the STRUCT code. The first part of the collimation system, located right after the positron source target (0.125 GeV), is used for protection of the RF Linac sections from heating and radiation. The second part of the system is used for final collimation before the beam injection into the Damping Ring at 5 GeV. The calculated power loss in the collimation region is within 100 W/m, with the loss in the collimators of 0.2-5 kW. The beam transfer efficiency from the target to the Damping Ring is 13.5%.
Date: June 26, 2008
Creator: Drozhdin, A.; Nosochkov, Y. & Zhou, F.
System: The UNT Digital Library
Physics Design Requirements for the National Spherical Torus Experiment Liquid Lithium Divertor (open access)

Physics Design Requirements for the National Spherical Torus Experiment Liquid Lithium Divertor

Recent NSTX high power divertor experiments have shown significant and recurring benefits of solid lithium coatings on PFC's to the performance of divertor plasmas in both L- and H- mode confinement regimes heated by high-power neutral beams. The next step in this work is installation of a liquid lithium divertor (LLD) to achieve density control for inductionless current drive capability (e.g., about a 15-25% ne decrease from present highest non-inductionless fraction discharges which often evolve toward the density limit, ne/nGW~1), to enable ne scan capability (x2) in the H-mode, to test the ability to operate at significantly lower density for future ST-CTF reactor designs (e.g., ne/nGW = 0.25), and eventually to investigate high heat-flux power handling (10 MW/m2) with longpulse discharges (>1.5s). The first step (LLD-1) physics design encompasses the desired plasma requirements, the experimental capabilities and conditions, power handling, radial location, pumping capability, operating temperature, lithium filling, MHD forces, and diagnostics for control and characterization.
Date: September 26, 2008
Creator: Kugel, W.; Bell, M.; Berzak,L.; Brooks, A.; Ellis, R.; Gerhardt, S. et al.
System: The UNT Digital Library
Evaluating EUV mask pattern imaging with two EUV microscopes (open access)

Evaluating EUV mask pattern imaging with two EUV microscopes

Aerial image measurement plays a key role in the development of patterned reticles for each generation of lithography. Studying the field transmitted (reflected) from EUV masks provides detailed information about potential disruptions caused by mask defects, and the performance of defect repair strategies, without the complications of photoresist imaging. Furthermore, by measuring the continuously varying intensity distribution instead of a thresholded, binary resist image, aerial image measurement can be used as feedback to improve mask and lithography system modeling methods. Interest in EUV, at-wavelength, aerial image measurement lead to the creation of several research tools worldwide. These tools are used in advanced mask development work, and in the evaluation of the need for commercial at-wavelength inspection tools. They describe performance measurements of two such tools, inspecting the same EUV mask in a series of benchmarking tests that includes brightfield and darkfield patterns. One tool is the SEMATECH Berkeley Actinic Inspection Tool (AIT) operating on a bending magnet beamline at Lawrence Berkeley National Laboratory's Advanced Light Source. The AIT features an EUV Fresnel zoneplate microscope that emulates the numerical aperture of a 0.25-NA stepper, and projects the aerial image directly onto a CCD camera, with 700x magnification. The second tool is …
Date: February 26, 2008
Creator: Goldberg, Kenneth A.; Takase, Kei; Naulleau, Patrick P.; Han, Hakseung; Barty, Anton; Kinoshita, Hiroo et al.
System: The UNT Digital Library
Visualization of Excitonic Structure in the Fenna-Matthews-OlsonPhotosynthetic Complex by Polarization-Dependent Two-DimensionalElectronic Spectroscopy (open access)

Visualization of Excitonic Structure in the Fenna-Matthews-OlsonPhotosynthetic Complex by Polarization-Dependent Two-DimensionalElectronic Spectroscopy

Photosynthetic light-harvesting proceeds by the collection and highly efficient transfer of energy through a network of pigment-protein complexes. Inter-chromophore electronic couplings and interactions between pigments and the surrounding protein determine energy levels of excitonic states and dictate the mechanism of energy flow. The excitonic structure (orientation of excitonic transition dipoles) of pigment-protein complexes is generally deduced indirectly from x-ray crystallography in combination with predictions of transition energies and couplings in the chromophore site basis. Here, we demonstrate that coarse-grained excitonic structural information in the form of projection angles between transition dipole moments can be obtained from polarization-dependent two-dimensional electronic spectroscopy of an isotropic sample, particularly when the nonrephasing or free polarization decay signal rather than the photon echo signal is considered. The method provides an experimental link between atomic and electronic structure and accesses dynamical information with femtosecond time resolution. In an investigation of the Fenna-Matthews-Olson complex from green sulfur bacteria, energy transfer connecting two particular exciton states in the protein is isolated as being the primary contributor to a cross peak in the nonrephasing 2D spectrum at 400 fs under a specific sequence of polarized excitation pulses. The results suggest the possibility of designing experiments using combinations of tailored …
Date: May 26, 2008
Creator: Department of Chemistry, The University of Chicago; Department of Biology, Department of Chemistry, Washington University; Fleming, Graham; Read, Elizabeth L.; Schlau-Cohen, Gabriela S.; Engel, Gregory S. et al.
System: The UNT Digital Library
Observation of e^+e^- to \rho^+\rho^- near \sqrt{s}=10.58\gev (open access)

Observation of e^+e^- to \rho^+\rho^- near \sqrt{s}=10.58\gev

The authors report the first observation of e{sup +}e{sup -} {yields} {rho}{sup +}{rho}{sup -}, in a data sample of 379 fb{sup -1} collected with the BABAR detector at the PEP-II e{sup +}e{sup -} storage ring at center-of-mass energies near {radical}s = 10.58 GeV. The authors measure a cross section of {sigma}(e{sup +}e{sup -} {yields} {rho}{sup +}{rho}{sup -}) = 19.5 {+-} 1.6(stat) {+-} 3.2(syst) fb. Assuming production through single-photon annihilation, there are three independent helicity amplitudes. They measure the ratios of their squared moduli to be |F{sub 00}|{sup 2} : |F{sub 10}|{sup 2} : |F{sub 11}|{sup 2} = 0.51 {+-} 0.14(stat) {+-} 0.07(syst) : 0.10 {+-} 0.04(stat) {+-} 0.01(syst) : 0.04 {+-} 0.03(stat) {+-} 0.01(syst). The |F{sub 00}|{sup 2} result is inconsistent with the prediction of 1.0 made by QCD models with a significance of 3.1 standard deviations including systematic uncertainties.
Date: June 26, 2008
Creator: Aubert, B.; Bona, M.; Karyotakis, Y.; Lees, J. P.; Poireau, V.; Prencipe, E. et al.
System: The UNT Digital Library
Determination of the Evaporation Coefficient of D2O (open access)

Determination of the Evaporation Coefficient of D2O

The evaporation rate of D{sub 2}O has been determined by Raman thermometry of a droplet train (12-15 {micro}m diameter) injected into vacuum ({approx}10{sup -5} torr). The cooling rate measured as a function of time in vacuum was fit to a model that accounts for temperature gradients between the surface and the core of the droplets, yielding an evaporation coefficient ({gamma}{sub e}) of 0.57 {+-} 0.06. This is nearly identical to that found for H{sub 2}O (0.62 {+-} 0.09) using the same experimental method and model, and indicates the existence of a kinetic barrier to evaporation. The application of a recently developed transition state theory (TST) model suggests that the kinetic barrier is due to librational and hindered translational motions at the liquid surface, and that the lack of an isotope effect is due to competing energetic and entropic factors. The implications of these results for cloud and aerosol particles in the atmosphere are discussed.
Date: March 26, 2008
Creator: Drisdell, Walter S.; Cappa, Christopher D.; Smith, Jared D.; Saykally, Richard J. & Cohen, Ronald C.
System: The UNT Digital Library
Thermal-Structural Analysis of the MacArthur Maze Freeway Collapse (open access)

Thermal-Structural Analysis of the MacArthur Maze Freeway Collapse

At approximately 3:41 AM on the morning of April 29, 2007, a tractor-trailer rig carrying 8,600 gallons (32.6 m{sup 3}) of fuel overturned on Interstate 880 in Oakland, CA. The resultant fire weakened the surrounding steel superstructure and caused a 50-yard (45.7 m) long section of the above connecting ramp from Interstate 80 to Interstate 580 to fail in approximately 18 minutes. In this study, we performed a loosely-coupled thermal-structural finite element analysis of the freeway using the LLNL Engineering codes NIKE3D, DYNA3D and TOPAZ3D. First, we applied an implicit structural code to statically initialize the stresses and displacements in the roadway at ambient conditions due to gravity loading. Next, we performed a thermal analysis by approximating the tanker fire as a moving box region of uniform temperature. This approach allowed for feasible calculation of the fire-to-structure radiative view factors and convective heat transport. We used a mass scaling methodology in the thermal analysis to reduce the overall simulation time so an explicit structural analysis could be used, which provided a more computationally efficient simulation of structural failure. Our approach showed structural failure of both spans due to thermal softening under gravity loading at approximately 20 minutes for a fixed …
Date: February 26, 2008
Creator: Noble, C. R.; Wemhoff, A. P. & McMichael, L. D.
System: The UNT Digital Library
Calibration of the HB line active well neutron coincidence counter for measurement of LANL 3013 highly enriched uranium product splits (open access)

Calibration of the HB line active well neutron coincidence counter for measurement of LANL 3013 highly enriched uranium product splits

None
Date: March 26, 2008
Creator: Dewberry, R.; Williams, D. R.; Lee, R. S.; Roberts, D. W.; Arrigo, L. M. & Salaymeh, S. R.
System: The UNT Digital Library
The glasma initial state and JIMWLK factorization (open access)

The glasma initial state and JIMWLK factorization

We review recent work on understanding the next to leading order corrections to the classical fields that dominate the initial stages of a heavy ion collision. We have recently shown that the leading ln 1/x divergences of these corrections to gluon multiplicities can be factorized into the JIMWLK evolution of the color charge density distributions.
Date: August 26, 2008
Creator: Gelis, F.; Lappi, T. & Venugopalan, R.
System: The UNT Digital Library
Studies of Wire Compensation and Beam-beam Interaction in RHIC (open access)

Studies of Wire Compensation and Beam-beam Interaction in RHIC

None
Date: June 26, 2008
Creator: Kim, Hyung Jin, 1; Sen, T.; Abreu, N. P. & Fischer, W.
System: The UNT Digital Library
EUV micro-exposure tool at 0.5 NA for sub-16 nm lithography (open access)

EUV micro-exposure tool at 0.5 NA for sub-16 nm lithography

The resolution limit of present 0.3 NA 13.5 nm wavelength micro-exposure tools is compared to next generation lithography research requirements. Findings suggest that a successor design is needed for patterning starting at the 16 nm semiconductor process technology node. A two-mirror 0.5 NA optical design is presented, and performance expectations are established from detailed optical and lithographic simulation. Here, we report on the results from a SEMATECH program to fabricate a projection optic with an ultimate resolution limit of approximately 11 nm.
Date: September 26, 2008
Creator: Goldstein, Michael; Hudyma, Russ; Naulleau, Patrick & Wurm, Stefan
System: The UNT Digital Library
Compound-Nuclear Reaction Cross Sections from Surrogate Measurements: Status and Challenges (open access)

Compound-Nuclear Reaction Cross Sections from Surrogate Measurements: Status and Challenges

None
Date: February 26, 2008
Creator: Escher, J.
System: The UNT Digital Library
Delocalization and hybridization enhance the magnetocaloric effect in Ni2Mn0.75Cu0.25Ga (open access)

Delocalization and hybridization enhance the magnetocaloric effect in Ni2Mn0.75Cu0.25Ga

In view of the looming energy crisis facing our planet, attention increasingly focuses on materials potentially useful as a basis for energy saving technologies. The discovery of giant magnetocaloric (GMC) compounds - materials that exhibit especially large changes in temperature as the externally applied magnetic field is varied - is one such compound 1. These materials have potential for use in solid state cooling technology as a viable alternative to existing gas based refrigeration technologies that use choro-fluoro - and hydro-fluoro-carbon chemicals known to have a severe detrimental effect on human health and environment 2,3. Examples of GMC compounds include Gd5(SiGe)4 4, MnFeP1-xAsx 5 and Ni-Mn-Ga shape memory alloy based compounds 6-8. Here we explain how the properties of one of these compounds (Ni2MnGa) can be tuned as a function of temperature by adding dopants. By altering the free energy such that the structural and magnetic transitions coincide, a GMC compound that operates at just the right temperature for human requirements can be obtained 9. We show how Cu, substituted for Mn, pulls the magnetic transition downwards in temperature and also, counterintuitively, increases the delocalization of the Mn magnetism. At the same time, this reinforces the Ni-Ga chemical bond, raising …
Date: November 26, 2008
Creator: Roy, Sujoy; Blackburn, E.; Valvidares, S. M.; Fitzsimmons, M. R.; Vogel, Sven C.; Khan, M. et al.
System: The UNT Digital Library
EXPERIMENTAL BUBBLE FORMATION IN A LARGE SCALE SYSTEM FOR NEWTONIAN AND NONNEWTONIAN FLUIDS (open access)

EXPERIMENTAL BUBBLE FORMATION IN A LARGE SCALE SYSTEM FOR NEWTONIAN AND NONNEWTONIAN FLUIDS

The complexities of bubble formation in liquids increase as the system size increases, and a photographic study is presented here to provide some insight into the dynamics of bubble formation for large systems. Air was injected at the bottom of a 28 feet tall by 30 inch diameter column. Different fluids were subjected to different air flow rates at different fluid depths. The fluids were water and non-Newtonian, Bingham plastic fluids, which have yield stresses requiring an applied force to initiate movement, or shearing, of the fluid. Tests showed that bubble formation was significantly different in the two types of fluids. In water, a field of bubbles was formed, which consisted of numerous, distributed, 1/4 to 3/8 inch diameter bubbles. In the Bingham fluid, large bubbles of 6 to 12 inches in diameter were formed, which depended on the air flow rate. This paper provides comprehensive photographic results related to bubble formation in these fluids.
Date: June 26, 2008
Creator: Leishear, R & Michael Restivo, M
System: The UNT Digital Library
Spectroscopy of neutron-rich palladium and cadmium isotopes near A=120 (open access)

Spectroscopy of neutron-rich palladium and cadmium isotopes near A=120

New high-spin levels have been identified in the nucleus {sup 120}Pd from analysis of the coincidence gamma rays observed in the {sup 238}U({alpha}, f{gamma}{gamma}{gamma}) reaction. Recoiling fragments were detected with the Rochester heavy-ion detector array, CHICO, in coincidence with gamma-rays using Gammasphere. An A=110-130 mass-gated {gamma} - {gamma} - {gamma} cube from this experiment was constructed and analyzed for coincident gamma-rays in several nuclei near A=120. New results for neutron-rich {sup 118}Pd and {sup 120}Pd have been obtained. The {sup 120}Pd level scheme was extended to spin of 10{sup +} by building on the new low-energy gamma rays identified in decay studies of {sup 120}Rh. The details of the {sup 118}Pd level scheme derived from this work are compared to previous work. The systematics of the yrast levels in even-even Pd and Cd isotopes are presented and the symmetry of energy levels around N = 68 is discussed. A new 10{sup +} level in {sup 124}Cd has been observed. The population intensity of even-even neutron-rich Cd isotopes is deduced, indicating that nuclides near {sup 120}Cd are preferentially populated following alpha-induced fission of {sup 238}U.
Date: February 26, 2008
Creator: Stoyer, M A & Walters, W B
System: The UNT Digital Library