Chemistry Commons^™

Generating High-Order Optical And Spin Harmonics From Ferromagnetic Monolayers, G.P. Zhang, M.S. Si, M. Murakami, Y.H. Bai, Thomas F. George

Thomas George

Using Raman Spectroscopy To Improve Hyperpolarized Noble Gas Production For Clinical Lung Imaging Techniques, Jonathan R. Birchall, Nicholas Whiting, Jason G. Skinner, Michael J. Barlow, Boyd M. Goodson

Nicholas Whiting

Measurement Of Spin-Flip Probabilities For Ultracold Neutrons Interacting With Nickel Phosphorus Coated Surfaces, Zhaowen Tang, Evan Robert Adamek, Aaron Brandt, Nathan Brannan Callahan, Steven M. Clayton, Scott Allister Currie, Takeyasu M. Ito, Mark F. Makela, Yasuhiro Masuda, Christopher L. Morris, Robert Wayne Pattie, John Clinton Ramsey, Daniel J. Salvat, Daniel J. Salvat, Alexander Saunders, Albert R. Young

Robert W. Pattie Jr.

Interrogating Metabolism In Brain Cancer, Travis Salzillo, Jingzhe Hu, Linda Nguyen, Nicholas Whiting, Jaehyuk Lee, Joseph Weygand, Prasanta Dutta, Shivanand Pudakalakatti, Niki Zacharias Millward, Seth Gammon, Frederick F. Lang, Amy B. Heimberger, Pratip Bhattacharya

Nicholas Whiting

Unimolecular Decomposition Of Formic And Acetic Acids: A Shock Tube/Laser Absorption Study, A. Elwardany, E. F. Nasir, Et. Es-Sebbar, A. Farooq

Dr. Et-touhami Es-sebbar

The thermal decomposition of formic acid (HCOOH) and acetic acid (CH3COOH), two carboxylic acids which play an important role in oxygenate combustion chemistry, were investigated behind reflected shock waves using laser absorption. The rate constants of the primary decomposition pathways of these acids: The thermal decomposition of formic acid (HCOOH) and acetic acid (CH3COOH), two carboxylic acids which play an important role in oxygenate combustion chemistry, were investigated behind reflected shock waves using laser absorption. The rate constants of the primary decomposition pathways of these acids: HCOOH→CO+H2O (R1) HCOOH→CO2+H2 (R2) CH3COOH→CH4+CO2 (R3) CH3COOH→CH2CO+H2O (R4) were measured using simultaneous infrared laser …

Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields

Berhane Temelso

MP2 describes hydrogen-bonded systems well, yet a higher-order electron correlation correction in the form of a CCSD(T) calculation is usually necessary to achieve benchmark quality energies. We evaluated the importance and reliability of small basis set CCSD(T) corrections to MP2(δCCSD(T)) both on the binding (ΔE) and relative (ΔΔE) MP2 energies for a large number of systems including four water dimer stationary points and 57 other clusters up to undecamers, (H2O)11. By comparing the MP2 energies with CCSD(T) and the explicitly correlated MP2-F12 energies with variants of CCSD(T)-F12 using different basis sets, we were able to establish that the correction to …

Spin-Exchange Optical Pumping At High Xenon Densities And Laser Fluxes: Principles And Practice, Boyd M. Goodson, Nicholas Whiting, Hayley Newton, Jason G. Skinner, Kaili Ranta, Panayiotis Nikolaou, Michael J. Barlow, Eduard Y. Chekmenev

Nicholas Whiting

Hyperpolarization Methods For Mrs, Boyd M. Goodson, Nicholas Whiting, Aaron M. Coffey, Panayiotis Nikolaou, Fan Shi, Brogan M. Gust, Maxwell E. Gemeinhardt, Roman Shchepin, Jason G. Skinner, Jonathan R. Birchall, Michael J. Barlow, Eduard Y. Chekmenev

Nicholas Whiting

Photodissociation Of Bulk Nitrobenzene At 250, 266, And 280 Nm Using A Picosecond Laser.Pdf, Chakree Tanjaroon, Christopher J. Lue, Scott Reeve, Susan D. Allen, J. Bruce Johnson

Scott Reeve

No abstract provided.

Quantitative Mid-Infrared Spectra Of Allene And Propyne From Room To High Temperatures, Et. Es-Sebbar, A. Jolly, Y. Benilan, A. Farooq

Dr. Et-touhami Es-sebbar

Allene (a-C3H4; CH2CCH2) and propyne (p-C3H4; CH3C2H) have attracted much interest because of their relevance to the photochemistry in astrophysical environments as well as in combustion processes. Both allene and propyne have strong absorption in the infrared region. In the present work, infrared spectra of a-C3H4 and p-C3H4 are measured in the gas phase at temperatures ranging from 296 to 510 K. The spectra are measured over the 580–3400 cm−1 spectral region at resolutions of 0.08 and 0.25 cm−1 using Fourier Transform Infrared spectroscopy. Absolute integrated intensities of the main infrared bands are determined at room temperature and compared with …

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

Berhane Temelso

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 water begins the deprotonation of the first sulfuric acid …

Atomistic Simulations Of The Fusion-Plasma Material Interface, Mostafa Jon Dadras

Jonny Dadras

A key issue for the successful performance of current and future fusion reactors is understanding chemical and physical processes at the Plasma Material Interface (PMI). The material surfaces may be bombarded by plasma particles in a range of impact energies (1 eV - a few keV) and kept at a range of temperatures (300 - 1000 K). The dominant processes at the PMI are reflection and retention of impacting particles and sputtering (chemical and physical). Sputtering leads to surface erosion and pollution of the plasma, both of which degrade reactor performance. Retention influences the recycling of the plasma, and in …

Absorption Cross-Section Measurements Of Methane, Ethane, Ethylene And Methanol At High Temperatures, Majed Alrefae, Et-Touhami Es-Sebbar, Aamir Farooq

Dr. Et-touhami Es-sebbar

Mid-IR absorption cross-sections are measured for methane, ethane, ethylene and methanol over 2800–3400 cm−1 (2.9–3.6 μm) spectral region. Measurements are carried out using a Fourier-Transform-Infrared (FTIR) spectrometer with temperatures ranging 296–1100 K and pressures near atmospheric. As temperature increases, the peak cross-sections decrease but the wings of the bands increase as higher rotational lines appear. Integrated band intensity is also calculated over the measured spectral region and is found to be a very weak function of temperature. The absorption cross-sections of the relatively small fuels studied here show dependence on the bath gas. This effect is investigated by studying the …

Measurements Of Linestrengths, N2-, Ar-, He- And Self-Broadening Coefficients Of Acetylene In The Ν4+Ν5 Combination Band Using A Cw Quantum Cascade Laser, Muhammad Bilal Sajid, Et-Touhami Es-Sebbar, Aamir Farooq

Dr. Et-touhami Es-sebbar

Linestrengths, N2-, Ar-, He- and self-broadening coefficients of acetylene have been measured at 296 K in the P branch of the ν4+ν5 combination band for 25 rotational transitions. The effect of gas temperature is studied over 296–683 K for five transitions to allow the determination of the temperature dependent exponent n for N2- and Ar-broadening coefficients. These measurements were performed using a continuous-wave quantum cascade laser (cw-QCL) operating over 1253–1310 cm−1. Spectroscopic parameters were obtained by fitting absorption spectra using Voigt, Galatry and Rautian profiles. Linestrength and broadening results are compared with previous studies available in literature for the ν4+ν5 …

Xena: An Automated 'Open-Source' 129xe Hyperpolarizer For Clinical Use, Panayiotis Nikolaou, Aaron M. Coffey, Laura L. Walkup, Brogan M. Gust, Nicholas Whiting, Hayley Newton, Iga Muradyan, Mikayel Dabaghyan, Kaili Ranta, Gregory D. Moroz, Matthew S. Rosen, Samuel Patz, Michael J. Barlow, Eduard Y. Chekmenev, Boyd M. Goodson

Nicholas Whiting

Standoff Methods For The Detection Of Threat Agents: A Review Of Several Promising Laser-Based Techniques, J. Bruce Johnson, Susan D. Allen, Jonathan Merten, Lewis Johnson, Daniel Pinkham, Scott Reeve

Scott Reeve

No abstract provided.

Near-Unity Nuclear Polarization With An Open-Source 129xe Hyperpolarizer For Nmr And Mri, Panayiotis Nikolaou, Aaron M. Coffey, Laura L. Walkup, Brogan M. Gust, Nicholas Whiting, Hayley Newton, Scott Barcus, Iga Muradyan, Mikayel Dabaghyan, Gregory D. Moroz, Matthew S. Rosen, Samuel Patz, Michael J. Barlow, Eduard Y. Chekmenev, Boyd M. Goodson

Nicholas Whiting

Measurements Of Nh3 Linestrengths And Collisional Broadening Coefficients In N2, O2, Co2, And H2o Near 1103.46 Cm−1, Kyle Owen, Et-Touhami Es-Sebbar, Aamir Farooq

Dr. Et-touhami Es-sebbar

Laser-based ammonia gas sensors have useful applications in many fields including combustion, atmospheric monitoring, and medical diagnostics. Calibration-free trace gas sensors require the spectroscopic parameters including linestrengths and collisional broadening coefficients to be known. Ammonia's strong ν2 vibrational band between View the MathML source has the high absorption strength needed for sensing small concentrations. Within this band, the 1103.46 cm−1 feature is one of the strongest and has minimal interference from CO2 and H2O. However, the six rotational transitions that make up this feature have not been studied previously with absorption spectroscopy due to their small line spacing ranging from …

Effects Of N2o And O2 Addition To Nitrogen Townsend Dielectric Barrier Discharges At Atmospheric Pressure On The Absolute Ground-State Atomic Nitrogen Density, Et. Es-Sebbar, N. Gherardi, F. Massines

Dr. Et-touhami Es-sebbar

Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser-induced fluorescence (TALIF) spectroscopy. The quantitative measurements have been obtained by TALIF calibration using krypton as a reference gas. We previously reported that the maximum of N (2p3 4S3/2) atom density is around 3 × 1014 cm−3 in pure nitrogen TDBD, and that this maximum depends strongly on the mean energy dissipated in the gas. In the two gas mixtures studied here, results show that the absolute N …

Temperature-Dependent Absorption Cross-Section Measurements Of 1-Butene (1-C4h8) In Vuv And Ir, Et-Touhami Es-Sebbar, Yves Benilan, Aamir Farooq

Dr. Et-touhami Es-sebbar

Vacuum ultraviolet (VUV) and infrared (IR) absorption cross-section measurements of 1-butene (1-C4H8; CH2=CHCH2CH3; Butylene) are reported over the temperature range of 296–529 K. The VUV measurements are performed between 115 and 205 nm using synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25 μm (∼6500–400 cm−1). The measured room-temperature VUV and IR absorption cross-sections are compared with available literature data and are found to be in good agreement. The oscillator strength for the electronic transition (A1A′→X1A′) around 150–205 nm …

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 …

Dynamical Signature Of The Mott-Hubbard Transition In Ni(S,Se)(2), Yevgeniya Zastavker, Anke Husmann, Deborah Jin, Thomas Rosenbaum, X Yao, J Honig

Yevgeniya V. Zastavker

The transition metal chalcogenide Ni(S,Se)2 is one of the few highly correlated, Mott-Hubbard systems without a strong first-order structural distortion that normally cuts off the critical behavior at the metal-insulator transition. The zero-temperature (T) transition was tuned with pressure, and significant deviations were found near the quantum critical point from the usual T1/2 behavior of the conductivity characteristic of electron-electron interactions in the presence of disorder. The transport data for pressure and temperature below 1 kelvin could be collapsed onto a universal scaling curve.

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 …

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 …

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 …

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.

Vuv Absorption Cross Section Of Benzene, Relevance For Titan’S Atmosphere, F-J. Capalbo, Y. Bénilan, N. Fray, M. Schwell, Et. Es-Sebbar, N. Champion, T. Koskinen, R. Yelle

Dr. Et-touhami Es-sebbar

Saturn's largest satellite, Titan, is the only one in the Solar System known to have a thick N2/CH4, planet like atmosphere. The dissociation of these principal components and the recombination of the products make this atmosphere to be rich in organic compounds of high interest for astrobiology. Solar and stellar occultations observed by the Ultraviolet Imaging Spectrograph (UVIS) on board the Cassini spacecraft can be used to characterize the composition of Titan’s upper atmosphere (400 – 1400 km). The results depend strongly on the knowledge of the molecular absorption cross sections of the atmospheric constituents (Ferradaz et al. 2009). This …

Characterization Of Continuous Vacuum Ultraviolet Lamps-Implication On The Study Of Methane Photolysis At Lyman Alpha (121.6 Nm), M-C. Gazeau, Y. Benilan, Et. Es-Sebbar, A. Jolly, E. Arzoumanian, N. Fray, H. Cottin

Dr. Et-touhami Es-sebbar

Low-temperature hydrogen plasmas are widely used as continuous vacuum ultraviolet irradiation sources in photochemical studies and, in particular, in laboratory simulations of planetary atmospheres. One of the most challenging objectives of such experiments is to retrieve accurate quantitative laboratory data allowing a reliable comparison with theoretical and/or observational ones. This task can only be achieved when the irradiation source delivers a well characterised radiation in terms of flux and wavelength dependency. As an example, we will present a study, developed in the frame of a program dedicated to simulations of Titan’s atmosphere, on methane photolysis at Lyman alpha (121.6 nm). …

Formation Of Hcn And Nh3 As Primary Compounds Of Titan’S Atmosphere Simulations Using N2-Ch4 Afterglow Plasma’’, M-C. Gazeau, Y. Bénilan, E. Arzoumanian, Et. Es-Sebbar, A. Jolly, C.D. Pintassilgo

Dr. Et-touhami Es-sebbar

No abstract provided.