Open Access. Powered by Scholars. Published by Universities.®
- Institution
- Keyword
-
- Atomic orbitals (2)
- Computational fluid dynamics (2)
- Discrete particle model (2)
- Electron configuration (2)
- Molecule-surface interactions (2)
-
- Actinide elements (1)
- Activation energy (1)
- Amyloid former (1)
- CAS (1)
- Cesium (1)
- Chloride compounds (1)
- Circular dichroism (1)
- Electron emission (1)
- Electronic excitation (1)
- Electronic states (1)
- Equilibrium values (1)
- Example (1)
- Flow control Plasma flows Carbon Plasma materials processing Process monitoring and control (1)
- Fragmentation reactions (1)
- Intensity relaxation (1)
- Intermolecular interactions (1)
- Linear dichroism (1)
- Linear response theory (1)
- MR-AQCC (1)
- Metal surfaces (1)
- Mixed oxide fuels (Nuclear engineering) (1)
- Molecular interactions (1)
- Multireference complete active space (1)
- Neutron (1)
- Nitrides (1)
- Publication
-
- Dr. Et-touhami Es-sebbar (7)
- Chemistry Publications and Other Works (2)
- Chemistry and Biochemistry Faculty Research (2)
- Environmental Studies Faculty Publications (2)
- Kari Myöhänen (2)
-
- Alexander H. King (1)
- Articles (1)
- Biology, Chemistry, and Environmental Sciences Faculty Articles and Research (1)
- Chemistry Faculty Publications (1)
- Electrical & Computer Engineering Faculty Publications (1)
- Faculty of Science - Papers (Archive) (1)
- Fuels Campaign (TRP) (1)
- Nicholas Whiting (1)
- Robert Hinde (1)
- Publication Type
Articles 1 - 24 of 24
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
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
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
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
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
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 Research
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
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 consistent with a vibrational …
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
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 3s …
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
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
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
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
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
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 Iffraction Study, Kristina E. Lipinska-Kalita, Patricia Kalita, Cedric Gobin, Oliver Hemmers, Thomas Hartmann, Gino Mariotto
Stability And Equation Of State Of A Nanocrystalline Ga-Ge Mullite In A Vitroceramic Composite: A Synchrotron X-Ray Iffraction 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 overall …
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
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 …
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
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
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 …
A Six-Dimensional H2–H2 Potential Energy Surface For Bound State Spectroscopy, Robert Hinde
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 …
Modeling Of Dispersed Phase By Lagrangian Approach In Fluent - 2d Exercise, Kari Myöhänen
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
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
Direct Observation Of H2 Binding To A Metal Oxide Surface, J. Z. Larese, T. Arnold, L. Frazier, R. J. Hinde, A. J. Ramirez-Cuesta
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.
Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Tyler A. Sullens
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 …
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
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 Research
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 related …
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
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 s-1. The RHEED specular …
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
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