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Articles 1 - 11 of 11
Full-Text Articles in Chemistry
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Physics Faculty Publications
An account is presented of our studies of the order-disorder phase transitions in KN3, RbN3, and CsN3. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron-gas formalism extended to molecular ions. We performed static structural relaxations and supercell molecular dynamics and predicted with reasonable accuracy the temperatures for the onset of the transitions. In particular, we address the question of how the N3- ions reorient to yield the transitions. We found the existence of NaCl-type high-temperature phases in disordered KN3 and RbN3 and argue that this …
Validity Of The Independent-Particle Approximation In X-Ray Photoemission: The Exception, Not The Rule, D. Hansen, Oliver Hemmers, H. Wang, Dennis W. Lindle, P. Focke, I. A. Sellin, Clemens Heske, H. S. Chakraborty, P. C. Deshmukh, S. T. Manson
Validity Of The Independent-Particle Approximation In X-Ray Photoemission: The Exception, Not The Rule, D. Hansen, Oliver Hemmers, H. Wang, Dennis W. Lindle, P. Focke, I. A. Sellin, Clemens Heske, H. S. Chakraborty, P. C. Deshmukh, S. T. Manson
Environmental Studies Faculty Publications
A combined experimental and theoretical study of argon valence photoionization illustrates the discovery of the broad lack of validity of the independent-particle approximation (IPA) for x-ray photoemission. In addition to previously known breakdowns of the IPA, which are limited to high photon energies and regions very near threshold, the observed breakdown in photoionization at intermediate energies demonstrates generally that the IPA is valid only in very restricted domains. These restrictions are expected to be relevant throughout the periodic table, with consequences for a wide variety of applications.
Micromagnetics Simulation Of Nanoshaped Iron Elements: Comparison With Experiment, Ngocnga Dao, S. R. Homer, Scott L. Whittenburg
Micromagnetics Simulation Of Nanoshaped Iron Elements: Comparison With Experiment, Ngocnga Dao, S. R. Homer, Scott L. Whittenburg
Chemistry and Biochemistry Faculty Publications
A micromagnetics simulation has been conducted on nanostructured magnetic elements of iron in order to investigate the effect of the shape of the element on magnetic properties, such as domain formation and hysteresis loops. These results are compared with recent experimental studies. The results display an impressive agreement with both the experimentally observed magnetic domains in individual particles as well as the shape of the hysteresis loops. The simulation results then explain features in the hysteresis loops in terms of vortice formation and motion.
Models For Molybdenum Coordination During The Catalytic Cycle Of Periplasmic Nitrate Reductase From Paracoccus Denitrificans Derived From Epr And Exafs Spectroscopy, Clive S. Butler, John M. Charnock, Brian Bennett, Heather J. Sears, Ann J. Reilly, Stuart J. Ferguson, C. David Garner, David J. Lowe, Andrew J. Thomson, Ben C. Berks, David J. Richardson
Models For Molybdenum Coordination During The Catalytic Cycle Of Periplasmic Nitrate Reductase From Paracoccus Denitrificans Derived From Epr And Exafs Spectroscopy, Clive S. Butler, John M. Charnock, Brian Bennett, Heather J. Sears, Ann J. Reilly, Stuart J. Ferguson, C. David Garner, David J. Lowe, Andrew J. Thomson, Ben C. Berks, David J. Richardson
Physics Faculty Research and Publications
The periplasmic nitrate reductase from Paracoccus denitrificans is a soluble two-subunit enzyme which binds two hemes (c-type), a [4Fe-4S] center, and a bis molybdopterin guanine dinucleotide cofactor (bis-MGD). A catalytic cycle for this enzyme is presented based on a study of these redox centers using electron paramagnetic resonance (EPR) and extended X-ray absorption fine structure (EXAFS) spectroscopies. The Mo(V) EPR signal of resting NAP (High g [resting]) has gav = 1.9898 is rhombic, exhibits low anisotropy, and is split by two weakly interacting protons which are not solvent-exchangeable. Addition of exogenous ligands to this resting …
In Situ Measurement Of The Aerosol Size Distribution In Stratospheric Solid Rocket Motor Exhaust Plumes, Martin N. Ross, Philip D. Whitefield, Donald E. Hagen, Alfred R. Hopkins
In Situ Measurement Of The Aerosol Size Distribution In Stratospheric Solid Rocket Motor Exhaust Plumes, Martin N. Ross, Philip D. Whitefield, Donald E. Hagen, Alfred R. Hopkins
Chemistry Faculty Research & Creative Works
The concentration and size distribution of aerosol in the stratospheric exhaust plumes of two Space Shuttle rockets and one Titan IV rocket were measured using a two component aerosol sampling system carried aboard a WB‐57F aircraft. Aerosol size distribution in the 0.01 µm to 4 µm diameter size range was measured using a two component sampling system. The measured distributions display a trimodal form with modes near 0.005 µm, 0.09 µm, and 2.03 µm and are used to infer the relative mass fractionation among the three modes. While the smallest mode has been estimated to contain as much as 10% …
Magnetic And Crystallographic Properties Of Lani₅₋ₓfex, C. Tan, Oran Allan Pringle, Mingxing Chen, William B. Yelon, J. Gebhardt, Naushad Ali, C. Y. Tai, G. K. Marasinghe, George Daniel Waddill, William Joseph James
Magnetic And Crystallographic Properties Of Lani₅₋ₓfex, C. Tan, Oran Allan Pringle, Mingxing Chen, William B. Yelon, J. Gebhardt, Naushad Ali, C. Y. Tai, G. K. Marasinghe, George Daniel Waddill, William Joseph James
Physics Faculty Research & Creative Works
No abstract provided.
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Chemistry and Biochemistry Faculty Research
Mills et al. Reply: In their Comment on our Letter [1], Gel’mukhanov and Ågren [2] reiterate recent assertions [3] based on their earlier theoretical studies [4]. The primary purpose of their Comment is apparently to refute our stated conclusion that core-excited-state localization/ delocalization mechanisms are irrelevant to interpretations of reported Raman scattering experiments on homonuclear diatomic molecules.
X-Ray Absorption, Neutron Diffraction, And Mössbauer Effect Studies Of Mnzn-Ferrite Processed Through High-Energy Ball Milling, D. J. Fatemi, V. G. Harris, Mingxing Chen, Satish K. Malik, William B. Yelon, Gary J. Long, Amitabh Mohan
X-Ray Absorption, Neutron Diffraction, And Mössbauer Effect Studies Of Mnzn-Ferrite Processed Through High-Energy Ball Milling, D. J. Fatemi, V. G. Harris, Mingxing Chen, Satish K. Malik, William B. Yelon, Gary J. Long, Amitabh Mohan
Physics Faculty Research & Creative Works
MnZn-ferrite has been prepared via high-energy ball milling of elemental oxides MnO, ZnO, and α-Fe2O3. Neutron diffraction measurements suggest a high density of vacancies in a spinel structure. The spinel phase appears to comprise 99.8 wt % of the material in the sample milled for 40 h, with the remainder attributable to unreacted α-Fe2O3. The x-ray absorption near-edge structure was analyzed to provide an understanding of the charge state of the constituent Fe ions. This analysis reveals about 2/3 of Fe cations to be trivalent, increasing to about 3/4 after a 5 …
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
Chemistry Publications and Other Works
We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and co-workers [F. A. Gianturco et al., Chem. Phys. 215, 227 (1997)]. We compute the He–LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He–LiH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. The resulting smooth potential surface differs substantially from that of Gianturco et al.; in particular, our attractive He–LiH well is more …
Preparation Of Phase Homogeneous Mn-Zn Ferrite Powder By Spray Pyrolysis, Xinyu Zhao, Baicun Zheng, Hongchen Gu, Chunzhong Li, Shi C. Zhang, P. D. Ownby
Preparation Of Phase Homogeneous Mn-Zn Ferrite Powder By Spray Pyrolysis, Xinyu Zhao, Baicun Zheng, Hongchen Gu, Chunzhong Li, Shi C. Zhang, P. D. Ownby
Materials Science and Engineering Faculty Research & Creative Works
Two kinds of aqueous precursor solutions are used to synthesize Mn-Zn ferrite powders: (i) nitrate (NO) precursor-derived from solutions of Mn(NO3)2, Zn(NO3)2, and Fe(NO3)3; and (ii) acetate (AC) precursor-derived from solutions of Mn(CH3COOO)2, Zn(CHCH3COOO)2, and Fe(NO3)3. The composition of the powders synthesized from the precursor AC is very uniform, whereas powders derived from the precursor NO have Mn and Zn segregated on the particle surfaces. In addition, the powders synthesized from precursor AC are solid spherical …