Physics Commons^™

Charge, Bonding, And Magneto-Elastic Coupling In Nanomaterials, Qi Sun

Doctoral Dissertations

Phonons are exquisitely sensitive to finite length scale effects in a wide variety of materials because they are intimately connected to charge, structure, and magnetism, and a quantitative analysis of their behavior can reveal microscopic aspects of chemical bonding and spin-phonon coupling. To investigate these effects, we measured infrared vibrational properties of bulk and nanoscale MoS₂ [molybdenum disulfide], MnO [manganese(II) oxide], and CoFe₂O₄ [cobalt iron oxide]. From an analysis of frequencies, oscillator strengths, and high-frequency dielectric constants, we extracted Born and local effective charges, and polarizability for MoS₂ and MnO. For MoS₂ nanoparticles, in …

Confinement Effects Of Solvation On A Molecule Physisorbed On A Metal Particle, Jacob Fosso Tande

Doctoral Dissertations

We describe and present results of the implementation of the surface and volume polarization for electrostatics~(SVPE) and the iso-density surface solvation models. Unlike most other implementation of the solvation models where the solute and the solvent are described with multiple numerical representation, our implementation uses a multiresolution, adaptive multiwavelet basis to describe both solute and the solvent. This requires reformulation to use integral equations throughout as well as a conscious management of numerical properties of the basis.

Likewise, we investigate the effects of solvation on the static properties of a molecule physisorbed on a spherical particle, modeled as a polarizable …

Structure And Chemistry Of Model Catalysts In Ultrahigh Vacuum, Joshua D. Walker

Theses and Dissertations

The study of catalysis is a key area of focus not only in the industrial sector but also in the nature and biological systems. The market for catalysis is a multi-billion dollar industry. Many of the materials and products we use on a daily basis are formed through a catalytic process. The quest to understanding and improving catalytic mechanisms is ongoing. Many model catalysts use transition metals as a support for chemical reactions to take place due to their selectivity and activity. Palladium, gold, and copper metals are studied in this work and show the ability to be catalytically reactive. …

Capacitively Coupled Radio-Frequency Discharges In Nitrogen At Low Pressures, L. L Alves, L. Marques, C. D Pintassilgo, W. Wattieaux, Et. Es-Sebbar, J. Berndt, E. Kovačević, N. Carrasco, L. Boufendi, G. Cernogora

Dr. Et-touhami Es-sebbar

This paper uses experiments and modelling to study capacitively coupled radio-frequency (rf) discharges in pure nitrogen, at 13.56 MHz frequency, 0.1–1 mbar pressures and 2–30 W coupled powers. Experiments performed on two similar (not twin) setups, existing in the LATMOS and the GREMI laboratories, include electrical and optical emission spectroscopy (OES) measurements. Electrical measurements give the rf-applied and the direct-current-self-bias voltages, the effective power coupled to the plasma and the average electron density. OES diagnostics measure the intensities of radiative transitions with the nitrogen second-positive and first-negative systems, and with the 811.5 nm atomic line of argon (present as an …

Ionization Photophysics And Rydberg Spectroscopy Of Diacetylene, M. Schwell, Y. Benilan, N.. Fray, M.-C. Gazeau, Et. Es-Sebbar, F.-G. Levrel, N. Campion, S. Leach

Dr. Et-touhami Es-sebbar

Photoionization of diacetylene was studied using synchrotron radiation over the range 8–24 eV, with photoelectron-photoion coincidence (PEPICO) and threshold photoelectron–photoion coincidence (TPEPICO) techniques. Mass spectra, ion yields, total and partial ionization cross-sections were measured. The adiabatic ionization energy of diacetylene was determined as IEad = (10.17 ± 0.01) eV, and the appearance energy of the principal fragment ion C4H+ as AE = (16.15 ± 0.03) eV. Calculated appearance energies of other fragment ions were used to infer aspects of dissociation pathways forming the weaker fragment ions , C3H+, and C2H+. Structured autoionization features observed in the PEPICO spectrum of diacetylene …

Electrohydrodynamic Enhancement Of Heat Transfer And Mass Transport In Gaseous Media, Bulk Dielectric Liquids And Dielectric Thin Liquid Films, Seyed Reza Mahmoudi

Electronic Thesis and Dissertation Repository

Controlling transport phenomena in liquid and gaseous media through electrostatic forces has brought new important scientific and industrial applications. Although numerous EHD applications have been explored and extensively studied so far, the fast-growing technologies, mainly in the semiconductor industry, introduce new challenges and demands. These challenges require enhancement of heat transfer and mass transport in small scales (sometimes in molecular scales) to remove highly concentrated heat fluxes from reduced size devices. Electric field induced flows, or electrohydrodynamics (EHD), have shown promise in both macro and micro-scale devices.

Several existing problems in EHD heat transfer enhancements were investigated in this thesis. …

Volatile Products Controlling Titan’S Tholins Production, N. Carrasco, T. Gautier, Et. Es-Sebbar, P. Pernot, G. Cernogora

Dr. Et-touhami Es-sebbar

A quantitative agreement between nitrile relative abundances and Titan’s atmospheric composition was recently shown with a reactor simulating the global chemistry occurring in Titan’s atmosphere [Gautier et al. (2011) Icarus, 213: 625]. Here we present a complementary study on the same reactor using an in-situ diagnostic of the gas phase composition. Various initial N2-CH4 gas mixtures (methane varying from 1 to 10%) are studied, with a monitoring of the methane consumption and of the stable gas neutrals by in-situ mass spectrometry. Atomic hydrogen is also measured by optical emission spectroscopy. A positive correlation is found between atomic hydrogen abundance and …

K-Shell X-Ray Spectroscopy Of Atomic Nitrogen, M. M. Sant'anna, Gunnar Ohrwall, Wayne C. Stolte, Alfred S. Schlachter, Dennis W. Lindle, B. M. Mclaughlin

Chemistry and Biochemistry Faculty Research

Absolute K-shell photoionization cross sections for atomic nitrogen have been obtained from both experiment and state-of-the-art theoretical techniques. Because of the difficulty of creating a target of neutral atomic nitrogen, no high-resolution K-edge spectroscopy measurements have been reported for this important atom. Interplay between theory and experiment enabled identification and characterization of the strong 1s → np resonance features throughout the threshold region. An experimental value of 409.64 ± 0.02 eV was determined for the K-shell binding energy.

Vuv Photoionization Of Acetamide Studied By Electron / Ion Coincidence Spectroscopy In The 8-24 Ev Photon Energy Range, M. Schwell, Y. Bénilan, N. Fray, M.-C Gazeau, Et. Es-Sebbar, Gustavo A. Garcia, L. Nahon, N. Champion, S. Leach

Dr. Et-touhami Es-sebbar

A VUV photoionization study of acetamide was carried out over the 8-24 eV photon energy range using synchrotron radiation and photoelectron/photoion coincidence (PEPICO) spectroscopy. Threshold photoelectron photoion coincidence (TPEPICO) measurements were also made. Photoion yield curves and branching ratios were measured for the parent ion and six fragment ions. The adiabatic ionization energy of acetamide was determined as I.E (12A’) = (9.71±0.02) eV, in agreement with an earlier reported photoionization mass spectrometry (PIMS) value. The adiabatic energy of the first excited state of the ion, 12A”, was determined to be ≈ 10.1 eV. Assignments of the fragment ions and the …

Water Diffusion In And Out Of The Β-Barrel Of Gfp And The Fast Maturing Fluorescent Protein, Turbogfp, Marc Zimmer, Binsen Li, Ramza Shahid, Paola Peshkepija

Chemistry Faculty Publications

The chromophore of fluorescent proteins is formed by an internal cyclization of the tripeptide 65SYG67 fragment and a subsequent oxidation. The oxidation is slow – the kinetics of this step is presumably improved in fast maturing GFPs. Water molecules can aid in the chromophore formation. We have used 50ns molecular dynamics simulations of the mature and immature forms of avGFP and TurboGFP to examine the diffusion of water molecules in-and-out of the protein β-barrel. Most crystal structures of GFPs have well-structured waters within hydrogen-bonding distance of Glu222 and Arg96. It has been proposed that they have an important role in …

Ogólnotechniczne Podstawy Biotechnologii Z Elementami Grafiki Inżynierskiej Ćw., Wojciech M. Budzianowski

Wojciech Budzianowski

No abstract provided.

Materiały Odstresowujące, Wojciech M. Budzianowski

Wojciech Budzianowski

No abstract provided.

Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado

Open Access Theses & Dissertations

Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …

Computational Study Of The Hydration Of Sulfuric Acid Dimers: Implications For Acid Dissociation And Aerosol Formation, Berhane Temelso, Thuong Ngoc Phan, George C. Shields

Faculty Journal Articles

We have investigated the thermodynamics of sulfuric acid dimer hydration using ab initio quantum mechanical methods. For (H₂SO₄)₂(H₂O)_n where n = 0−6, we employed high-level ab initio calculations to locate the most stable minima for each cluster size. The results presented herein yield a detailed understanding of the first deprotonation of sulfuric acid as a function of temperature for a system consisting of two sulfuric acid molecules and up to six waters. At 0 K, a cluster of two sulfuric acid molecules and one water remains undissociated. Addition of a second …

Hydrogen Production From Biogas By Oxy-Reforming: Reaction System Analysis, Aleksandra Terlecka, Wojciech M. Budzianowski

Wojciech Budzianowski

Oxy-reforming is emerging as an interesting alternative to conventional methods of hydrogen generation. The current article characterises this process through analysis of individual reactions: SMR (steam methane reforming), WGS (water gas shift) and CPO (catalytic partial oxidation). Analyses relate to optimisation of thermal conditions thus enabling cost-effectivenes of the process.

Using Frequency-Narrowed, Tunable Laser Diode Arrays With Integrated Volume Holographic Gratings For Spin-Exchange Optical Pumping At High Resonant Fluxes And Xenon Densities, Nicholas Whiting, Panayiotis Nikolaou, Neil A. Eschmann, Michael J. Barlow, R Lammert, J Ungar, W Hu, Laurent Vaissie, Boyd M. Goodson

Nicholas Whiting

Cavity Ringdown Spectroscopy Of 13c2h2 In The 12900-13400 Region.Pdf, Christopher J. Lue, Michael Sullivan, Mark Draganjac, Scott Reeve

Scott Reeve

No abstract provided.