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Physical Chemistry

2008

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Articles 1 - 28 of 28

Full-Text Articles in Physics

Direct Observation Of H2 Binding To A Metal Oxide Surface, J. Z. Larese, T. Arnold, L. Frazier, R. J. Hinde, A. J. Ramirez-Cuesta Oct 2008

Direct Observation Of H2 Binding To A Metal Oxide Surface, J. Z. Larese, T. Arnold, L. Frazier, R. J. Hinde, A. J. Ramirez-Cuesta

Chemistry Publications and Other Works

Inelastic neutron scattering is used to probe the dynamical response of H2 films adsorbed on MgO(100) as a function of film thickness. Concomitant diffraction measurements and a reduced-dimensionality quantum dynamical model provide insight into the molecule-surface interaction potential. At monolayer thickness, the rotational motion is strongly influenced by the surface, so that the molecules behave like quasiplanar rotors. These findings have a direct impact on understanding how molecular hydrogen binds to the surface of materials used in catalytic and storage applications.


Dynamics Of Apomyoglobin In The Α-To-Β Transition And Of Partially Unfolded Aggregated Protein, E. Fabiani, A. M. Stadler, D. Madern, M. M. Koza, M. Tehei, M. Hirai, G. Zaccai Oct 2008

Dynamics Of Apomyoglobin In The Α-To-Β Transition And Of Partially Unfolded Aggregated Protein, E. Fabiani, A. M. Stadler, D. Madern, M. M. Koza, M. Tehei, M. Hirai, G. Zaccai

Faculty of Science - Papers (Archive)

Changes of molecular dynamics in the α-to-β transition associated with amyloid fibril formation were explored on apo-myoglobin (ApoMb) as a model system. Circular dichroism, neutron and X-ray scattering experiments were performed as a function of temperature on the protein, at different solvent conditions. A significant change in molecular dynamics was observed at the α-to-β transition at about 55 ˚C, indicating a more resilient high temperature β structure phase. A similar effect at approximately the same temperature was observed in holo-myoglobin, associated with partial unfolding and protein aggregation. A study in a wide temperature range between 20 K and 360 K ...


Homogeneous Dbd In N2: 1) Lif, Talif And Electrical Measurements, N. Gherardi, Et. Es-Sebbar, C. Sarra-Bourret, N. Naudé, F. Massines Oct 2008

Homogeneous Dbd In N2: 1) Lif, Talif And Electrical Measurements, N. Gherardi, Et. Es-Sebbar, C. Sarra-Bourret, N. Naudé, F. Massines

Dr. Et-touhami Es-sebbar

In this paper we compare two different discharges that can be obtained in a DBD configuration, that is to say the filamentary discharge (usual regime in atmospheric DBD) with the Atmospheric Pressure Townsend Discharge (APTD), which is a homogeneous regime obtained in nitrogen atmosphere. The aim is to help in the understanding of the processes which control the transition from one regime to the other. To do so, the discharge is characterized through electrical measurements, coupled with optical diagnostics among which Laser Induced Fluorescence (LIF) for radical density measurements. The influence of the addition of small quantities of additives on ...


Active Species Generation Of Homogeneous Dbd In N2: Experiment And Modelling, N. Gherardi, Et. Es-Sebbar, C. Sarra-Bourret, N. Naudé, F. Massines, D. Tzyganov, P. Ségur, S. Pancheshnyi Sep 2008

Active Species Generation Of Homogeneous Dbd In N2: Experiment And Modelling, N. Gherardi, Et. Es-Sebbar, C. Sarra-Bourret, N. Naudé, F. Massines, D. Tzyganov, P. Ségur, S. Pancheshnyi

Dr. Et-touhami Es-sebbar

No abstract provided.


Linear Dichroism In Resonant Inelastic X-Ray Scattering To Molecular Spin-Orbit States, Renaud Guillemin, Stephane Carniato, Wayne C. Stolte, Loic Journel, Richard Taieb, Dennis W. Lindle, Marc Simon Sep 2008

Linear Dichroism In Resonant Inelastic X-Ray Scattering To Molecular Spin-Orbit States, Renaud Guillemin, Stephane Carniato, Wayne C. Stolte, Loic Journel, Richard Taieb, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Publications

Polarization-dependent resonant inelastic x-ray scattering (RIXS) is shown to be a new probe of molecular-field effects on the electronic structure of isolated molecules. A combined experimental and theoretical analysis explains the linear dichroism observed in Cl 2p RIXS following Cl 1s excitation in HCl and CF3Cl as due to molecular-field effects, including singlet-triplet exchange, indicating polarized-RIXS provides a direct probe of spin-orbit-state populations applicable to any molecule.


Inverse Velocity Dependence Of Vibrationally Promoted Electron Emission From A Metal Surface, N. H. Nahler, J. D. White, Jerry L. Larue, Daniel J. Auerbach, Alec M. Wodtke Aug 2008

Inverse Velocity Dependence Of Vibrationally Promoted Electron Emission From A Metal Surface, N. H. Nahler, J. D. White, Jerry L. Larue, Daniel J. Auerbach, Alec M. Wodtke

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

All previous experimental and theoretical studies of molecular interactions at metal surfaces show that electronically nonadiabatic influences increase with molecular velocity. We report the observation of a nonadiabatic electronic effect that follows the opposite trend: The probability of electron emission from a low–work function surface—Au(111) capped by half a monolayer of Cs—increases as the velocity of the incident NO molecule decreases during collisions with highly vibrationally excited NO(X2π½, V = 18; V is the vibrational quantum number of NO), reaching 0.1 at the lowest velocity studied. We show that these results are ...


An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka Jul 2008

An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka

Chemistry Faculty Publications

A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC) and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7 eV of the ground state including two 3 ...


Surface Ion-Electron Recombination As The Main Source Of Atoms In Flowing N2 Dbd, D. Tsyganov, Et. Es-Sebbar, S. Pancheshnyi, N. Gherardi, P. Ségur, F. Massines Jul 2008

Surface Ion-Electron Recombination As The Main Source Of Atoms In Flowing N2 Dbd, D. Tsyganov, Et. Es-Sebbar, S. Pancheshnyi, N. Gherardi, P. Ségur, F. Massines

Dr. Et-touhami Es-sebbar

No abstract provided.


Talif Quantification Of Nitrogen Atoms Applied To Experimental Simulation Of Titan’S Atmosphere, Et. Es-Sebbar, Y. Benilan, E. Arzoumanian, M.-C. Gazeau Jul 2008

Talif Quantification Of Nitrogen Atoms Applied To Experimental Simulation Of Titan’S Atmosphere, Et. Es-Sebbar, Y. Benilan, E. Arzoumanian, M.-C. Gazeau

Dr. Et-touhami Es-sebbar

No abstract provided.


S.E.T.U.P., A New Program Of Representative Simulations Of Titan’S Atmosphere: Current Status, M-C. Gazeau, E. Arzoumanian, Y. Benilan, Et. Es-Sebbar, A. Jolly, S. Perrier, C. Romanzin Jul 2008

S.E.T.U.P., A New Program Of Representative Simulations Of Titan’S Atmosphere: Current Status, M-C. Gazeau, E. Arzoumanian, Y. Benilan, Et. Es-Sebbar, A. Jolly, S. Perrier, C. Romanzin

Dr. Et-touhami Es-sebbar

No abstract provided.


Comparison Of Townsend Dielectric Barrier Discharge In N2, N2/O2 And N2/N2o: Behavior And Density Of Radicals, F. Massines, Et. Es-Sebbar, N. Gherardi, N. Naudé, D. Tsyganov, P. Ségur, S. Pancheshnyi Jun 2008

Comparison Of Townsend Dielectric Barrier Discharge In N2, N2/O2 And N2/N2o: Behavior And Density Of Radicals, F. Massines, Et. Es-Sebbar, N. Gherardi, N. Naudé, D. Tsyganov, P. Ségur, S. Pancheshnyi

Dr. Et-touhami Es-sebbar

No abstract provided.


Real-Time Plasma Controlled Chemistry In A Two-Frequency, Confined Plasma Etcher, Vladimir Milosavljevic, Albert R. Ellingboe, Cezar Gaman, John V. Ringwood Apr 2008

Real-Time Plasma Controlled Chemistry In A Two-Frequency, Confined Plasma Etcher, Vladimir Milosavljevic, Albert R. Ellingboe, Cezar Gaman, John V. Ringwood

Articles

The physics issues of developing model-based control of plasma etching are presented. A novel methodology for incorporating real-time model-based control of plasma processing systems is developed. The methodology is developed for control of two dependent variables (ion flux and chemical densities) by two independent controls (27 MHz power and O2flow). A phenomenological physics model of the nonlinear coupling between the independent controls and the dependent variables of the plasma is presented. By using a design of experiment, the functional dependencies of the response surface are determined. In conjunction with the physical model, the dependencies are used to deconvolve the sensor ...


Stability And Equation Of State Of A Nanocrystalline Ga-Ge Mullite In A Vitroceramic Composite: A Synchrotron X-Ray Diffraction Study, Kristina E. Lipinska-Kalita, Patricia Kalita, Cedric Gobin, Oliver Hemmers, Thomas Hartmann, Gino Mariotto Apr 2008

Stability And Equation Of State Of A Nanocrystalline Ga-Ge Mullite In A Vitroceramic Composite: A Synchrotron X-Ray Diffraction Study, Kristina E. Lipinska-Kalita, Patricia Kalita, Cedric Gobin, Oliver Hemmers, Thomas Hartmann, Gino Mariotto

Environmental Studies Faculty Publications

Synchrotron x-ray diffraction and diamond anvil cell techniques were used to characterize the phase transformations and to evaluate the structural stability at elevated pressures of a developed nanocrystalline composite. The optically transparent material was built of a germanium oxide-based amorphous host matrix with homogeneously dispersed 13±3 nm Ga-Ge mullite-type nanocrystals, which had a structure similar to the conventional Al2O3-SiO2 mullite. The equation of state of the nanocrystals and the overall structural integrity of the nanocomposite were investigated in quasihydrostatic conditions on compression to 36 GPa and on the following decompression to ambient conditions. The ...


Equation Of State Of Gallium Oxide To 70 Gpa: Comparison Of Quasihydrostatic And Nonhydrostatic Compression, Kristina E. Lipinska-Kalita, Patricia Kalita, Oliver Hemmers, Thomas Hartmann Mar 2008

Equation Of State Of Gallium Oxide To 70 Gpa: Comparison Of Quasihydrostatic And Nonhydrostatic Compression, Kristina E. Lipinska-Kalita, Patricia Kalita, Oliver Hemmers, Thomas Hartmann

Environmental Studies Faculty Publications

Synchrotron x-ray diffraction and diamond-anvil cell techniques were used to characterize pressure induced structural modifications in gallium oxide. Gallium oxide was studied on compression up to 70 GPa and on the following decompression. The effect of the pressure-transmitting medium on the structural transformations was investigated in two sets of compression and decompression runs, one with nitrogen as a quasihydrostatic pressure-transmitting medium and the other in nonhydrostatic pressure conditions. The x-ray diffraction data showed gradual phase transition from a low-density, monoclinic β-Ga2O3 to a high-density, rhombohedral α-Ga2O3. With the use of nitrogen as a pressure ...


Laboratory Experiments As Support To The Built Up Of Titan’S Theoretical Models And Interpretation Of Cassini-Huygens Data, M-C. Gazeau, Y Benilan, Et. Es-Sebbar, T. Ferradaz, E. Hébrard, A. Jolly, F. Raulin, C. Romanzin, J-C. Guillemin, C. Berteloite, A. Canosa, S. D. Le Picard, Ian R. Sims Feb 2008

Laboratory Experiments As Support To The Built Up Of Titan’S Theoretical Models And Interpretation Of Cassini-Huygens Data, M-C. Gazeau, Y Benilan, Et. Es-Sebbar, T. Ferradaz, E. Hébrard, A. Jolly, F. Raulin, C. Romanzin, J-C. Guillemin, C. Berteloite, A. Canosa, S. D. Le Picard, Ian R. Sims

Dr. Et-touhami Es-sebbar

No abstract provided.


Grain Growth And Texture Development In Lithium Fluoride Thin Films, Hakkwan Kim, Alexander H. King Feb 2008

Grain Growth And Texture Development In Lithium Fluoride Thin Films, Hakkwan Kim, Alexander H. King

Alexander H. King

We have studied grain-growth and texture development in polycrystalline lithium fluoride thin films using dark-field transmission electron microscopy. We demonstrate that we can isolate the size distribution of 〈111〉 surface normal grains from the overall size distribution, based on simple and plausible assumptions about the texture. The {111} texture formation and surface morphology were also observed by x-ray diffraction and atomic force microscopy, respectively. The grain-size distributions become clearly bimodal as the annealing time increases, and we deduce that the short-time size distributions are also a sum of two overlapping peaks. The smaller grain-size peak in the distribution corresponds to ...


Modeling Of Dispersed Phase By Lagrangian Approach In Fluent - 2d Exercise, Kari Myöhänen Jan 2008

Modeling Of Dispersed Phase By Lagrangian Approach In Fluent - 2d Exercise, Kari Myöhänen

Kari Myöhänen

This shows an example calculation applying DPM model in Fluent. This is related to the other DPM presentation and was prepared for the course 'Theory and simulation of dispersed-phase multiphase flows" by Dr. Payman Jalali, Lappeenranta University of Technology.


Modeling Of Dispersed Phase By Lagrangian Approach In Fluent, Kari Myöhänen Jan 2008

Modeling Of Dispersed Phase By Lagrangian Approach In Fluent, Kari Myöhänen

Kari Myöhänen

This is a seminar work prepared for a course 'Theory and simulation of dispersed-phase multiphase flows' by Dr. Payman Jalali, Lappeenranta University of Technology


Photofragmentation Of Sif4 Upon Si 2p And F 1s Core Excitation: Cation And Anion Yield Spectroscopy, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, Dennis W. Lindle Jan 2008

Photofragmentation Of Sif4 Upon Si 2p And F 1s Core Excitation: Cation And Anion Yield Spectroscopy, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, Dennis W. Lindle

Chemistry and Biochemistry Faculty Publications

We have studied the fragmentation dynamics of core-excited SiF4 by means of soft-x-ray photoexcitation and partial positive and negative ion yield measurements around the Si L2,3-shell and F K-shell ionization thresholds. All detectable ionic fragments are reported and we observe significant differences between the various partial ion yields near the Si 2p threshold. The differences are similar to our previous results from CH3Cl showing more extended fragmentation in correspondence to transitions to Rydberg states. At variance with smaller systems, we observe negative ion production in the shape resonance region. This can be ...


Activation Energy Of Surface Diffusion And Terrace Width Dynamics During The Growth Of In (4×3) On Si (100) - (2×1) By Femtosecond Pulsed Laser Deposition, M. A. Hafez, H. E. Elsayed-Ali Jan 2008

Activation Energy Of Surface Diffusion And Terrace Width Dynamics During The Growth Of In (4×3) On Si (100) - (2×1) By Femtosecond Pulsed Laser Deposition, M. A. Hafez, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The nucleation and growth of indium on a vicinal Si (100) - (2×1) surface at high temperature by femtosecond pulsed laser deposition was investigated by in situ reflection high energy electron diffraction (RHEED). RHEED intensity relaxation was observed for the first ∼2 ML during the growth of In (4×3) by step flow. From the temperature dependence of the rate of relaxation, an activation energy of 1.4±0.2 eV of surface diffusion was determined. The results indicate that indium small clusters diffused to terrace step edges with a diffusion frequency constant of (1.0±0.1) × 1011 ...


Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Tyler A. Sullens Jan 2008

Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Tyler A. Sullens

Fuels Campaign (TRP)

One of the original synthetic routes devised for the synthesis of U (III)N involved the entire reaction taking place in liquid ammonia. Several experimental reactions were conducted in an attempt to synthesize the UI3(NH3)x and U(NH2)3(NH3)x precursors of U(III) N. Each attempt involved cleaning of the uranium metal to remove the oxide coating of the metal reagent with 3 washes of concentrated nitric acid, each followed by a rinse with liquid ammonia. Success of this cleaning procedure was varied, with a majority of cleaned metal oxidizing rapidly once ...


A Six-Dimensional H2–H2 Potential Energy Surface For Bound State Spectroscopy, Robert Hinde Jan 2008

A Six-Dimensional H2–H2 Potential Energy Surface For Bound State Spectroscopy, Robert Hinde

Chemistry Publications and Other Works

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer’s center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H2)2, (D2)2, and H2–D2 that correlate with H2 or D2 monomers in the rovibrational levels (v, j) =(0,0), (0,2), (1,0), and (1,2). We employ a close-coupled approach to compute the energies of these ...


Variation Of The Magnetic Ordering In Gdt2zn20 (T=Fe, Ru, Os, Co, Rh And Ir) And Its Correlation With The Electronic Structure Of Isostructural Yt2zn20, Shuang Jia, Ni Ni, G. D. Samolyuk, A. Safa-Sefat, K. Dennis, Hyunjin Ko, Gordon J. Miller, Sergey L. Bud'ko, Paul C. Canfield Jan 2008

Variation Of The Magnetic Ordering In Gdt2zn20 (T=Fe, Ru, Os, Co, Rh And Ir) And Its Correlation With The Electronic Structure Of Isostructural Yt2zn20, Shuang Jia, Ni Ni, G. D. Samolyuk, A. Safa-Sefat, K. Dennis, Hyunjin Ko, Gordon J. Miller, Sergey L. Bud'ko, Paul C. Canfield

Chemistry Publications

Magnetization, resistivity, and specific heat measurements were performed on solution-grown single crystals of six GdT2Zn20 (T=Fe, Ru, Os, Co, Rh, and Ir) compounds, as well as on their Y analogs. For the Gd compounds, the Fe column members manifest a ferromagnetic (FM) ground state (with an enhanced Curie temperature TC for T=Fe and Ru), whereas the Co column members manifest an antiferromagnetic (AFM) ground state. Thermodynamic measurements on YT2Zn20 revealed that the enhanced TC for GdFe2Zn20 and GdRu2Zn20 can be understood within the framework of Heisenberg moments embedded in a nearly ferromagnetic Fermi liquid. Furthermore, electronic structure calculations ...


Simulating Ch4 Physisorption On Ionic Crystals: Limitations Of An Atomic Partial Charge Model, Philip Stimac, Robert Hinde Dec 2007

Simulating Ch4 Physisorption On Ionic Crystals: Limitations Of An Atomic Partial Charge Model, Philip Stimac, Robert Hinde

Robert Hinde

We use quantum chemical techniques to evaluate the electrostatic and polarization components of the interaction between a rigid CH4 molecule and a lattice of point charges representing the MgO(100) surface. We find that CH4 positioned above Mg adopts an edge-down configuration in which two H atoms are oriented downward towards the MgO(100) surface and point at O ions in the surface layer. The CH4–MgO(100) electrostatic interaction is substantially less favorable (but is still attractive) for the face-down configuration in which three H atoms point downward. Neither configuration is energetically favorable for CH4 molecules positioned above O ...


Three-Body Interactions In Solid Parahydrogen, Robert Hinde Dec 2007

Three-Body Interactions In Solid Parahydrogen, Robert Hinde

Robert Hinde

We use coupled-cluster ab initio methods to evaluate the non-pairwise-additive interactions in clusters of three parahydrogen (pH2) molecules. For acute triangular (pH2)3 geometries that play a prominent role in solid pH2, these interactions lower substantially the trimer’s total interaction energy. Our findings suggest that a widely-used effective pair potential for solid pH2 derives its accuracy from a fortuitous cancellation of errors at small intermolecular distances.


Fpga Acceleration Of A Quantum Monte Carlo Application, Robert Hinde Dec 2007

Fpga Acceleration Of A Quantum Monte Carlo Application, Robert Hinde

Robert Hinde

Quantum Monte Carlo methods enable us to determine the ground-state properties of atomic or molecular clusters. Here, we present a reconfigurable computing architecture using Field Programmable Gate Arrays (FPGAs) to accelerate two computationally intensive kernels of a Quantum Monte Carlo (QMC) application applied to N-body systems. We focus on two key kernels of the QMC application: acceleration of potential energy and wave function calculations. We compare the performance of our application on two reconfigurable platforms. Firstly, we use a dual-processor 2.4 GHz Intel Xeon augmented with two reconfigurable development boards consisting of Xilinx Virtex-II Pro FPGAs. Using this platform ...


Direct Observation Of H2 Binding To A Metal Oxide Surface, J. Z. Larese, T. Arnold, L. Frazier, R. J. Hinde, A. J. Ramirez-Cuesta Dec 2007

Direct Observation Of H2 Binding To A Metal Oxide Surface, J. Z. Larese, T. Arnold, L. Frazier, R. J. Hinde, A. J. Ramirez-Cuesta

Robert Hinde

Inelastic neutron scattering is used to probe the dynamical response of H2 films adsorbed on MgO(100) as a function of film thickness. Concomitant diffraction measurements and a reduced-dimensionality quantum dynamical model provide insight into the molecule-surface interaction potential. At monolayer thickness, the rotational motion is strongly influenced by the surface, so that the molecules behave like quasiplanar rotors. These findings have a direct impact on understanding how molecular hydrogen binds to the surface of materials used in catalytic and storage applications.


Generation Of Laser-Polarized Xenon Using Fiber-Coupled Laser-Diode Arrays Narrowed With Integrated Volume Holographic Gratings, Panayiotis Nikolaou, Nicholas Whiting, Neil A. Eschmann, Kathleen E. Chaffee, Michael J. Barlow, Boyd M. Goodson Dec 2007

Generation Of Laser-Polarized Xenon Using Fiber-Coupled Laser-Diode Arrays Narrowed With Integrated Volume Holographic Gratings, Panayiotis Nikolaou, Nicholas Whiting, Neil A. Eschmann, Kathleen E. Chaffee, Michael J. Barlow, Boyd M. Goodson

Nicholas Whiting

Volume holographic gratings (VHGs) can be exploited to narrow the spectral output of high-power laserdiode arrays (LDAs) by nearly an order of magnitude, permitting more efficient generation of laser-polarized noble gases for various applications. A ~3-fold improvement in 129Xe nuclear spin polarization, PXe, (compared to a conventional LDA) was achieved with the VHG-LDA’s center wavelength tuned to a wing of the Rb D1 line. Additionally, an anomalous dependence of PXe on the xenon density within the OP cell is reported—including high PXe values (>10%) at high xenon partial pressures (~1000 torr).