WorldWideScience

Sample records for non-lte atomic kinetics

  1. A non-LTE kinetic model for quick analysis of K-shell spectra from Z-pinch plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Li, J., E-mail: s.duan@163.com; Huang, X. B., E-mail: s.duan@163.com; Cai, H. C., E-mail: s.duan@163.com; Yang, L. B., E-mail: s.duan@163.com; Xie, W. P., E-mail: s.duan@163.com; Duan, S. C., E-mail: s.duan@163.com [Key Lab of Pulsed Power, Institute of Fluid Physics, CAEP, P.O. Box 919-108, Mianyang, Sichuan 621999 (China)

    2014-12-15

    Analyzing and modeling K-shell spectra emitted by low-to moderate-atomic number plasma is a useful and effective way to retrieve temperature density of z-pinch plasmas. In this paper, a non-LTE population kinetic model for quick analysis of K-shell spectra was proposed. The model contains ionization stages from bare nucleus to neutral atoms and includes all the important atomic processes. In the present form of the model, the plasma is assumed to be both optically thin and homogeneous with constant temperature and density, and only steady-state situation is considered. According to the detailed calculations for aluminum plasmas, contours of ratios of certain K-shell lines in electron temperature and density plane as well as typical synthesized spectra were presented and discussed. The usefulness of the model is demonstrated by analyzing the spectrum from a neon gas-puff Z-pinch experiment performed on a 1 MA pulsed-power accelerator.

  2. Kinetic Requirements for the Measurement of Mesospheric Water Vapor at 6.8 (microns) under Non-LTE Conditions

    Science.gov (United States)

    Zhou, Daniel K.; Mlynczak, Martin G.; Lopez-Puertas, Manuel; Russell, James M., III

    1999-01-01

    We present accuracy requirements for specific kinetic parameters used to calculate the populations and vibrational temperatures of the H2O(010) and H2O(020) states in the terrestrial mesosphere. The requirements are based on rigorous simulations of the retrieval of mesospheric water vapor profiles from measurements of water vapor infrared emission made by limb scanning instruments on orbiting satellites. Major improvements in the rate constants that describe vibration-to- vibration exchange between the H2O(010) and 02(1) states are required in addition to improved specification of the rate of quenching Of O2(1) by atomic oxygen (0). It is also necessary to more accurately determine the yield of vibrationally excited O2(l) resulting from ozone photolysis. A contemporary measurement of the rate of quenching of H2O(010) by N2 and O2 is also desirable. These rates are either highly uncertain or have never before been measured at atmospheric temperatures. The suggested improvements are necessary for the interpretation of water vapor emission measurements at 6.8 microns to be made from a new spaceflight experiment in less than 2 years. The approach to retrieving water vapor under non-LTE conditions is also presented.

  3. Variability of OH rotational temperatures on time scales from hours to 15 years by kinetic temperature variations, emission layer changes, and non-LTE effects

    Science.gov (United States)

    Noll, Stefan

    2016-07-01

    Rotational temperatures derived from hydroxyl (OH) line emission are frequently used to study atmospheric temperatures at altitudes of about 87 km. While the measurement only requires intensities of a few bright lines of an OH band, the interpretation can be complicated. Ground-based temperatures are averages for the entire, typically 8 km wide emission layer. Variations in the rotational temperature are then caused by changes of the kinetic temperature and the OH emission profile. The latter can also be accompanied by differences in the layer-averaged efficiency of the thermalisation of the OH rotational level populations. Since this especially depends on the frequency of collisions with O_2, which is low at high altitudes, the non-local thermodynamic equilibrium (non-LTE) contribution to the measured temperatures can be significant and variable. In order to understand the impact of the different sources of OH rotational temperature variations from time scales of hours to a solar cycle, we have studied spectra from the astronomical echelle spectrographs X-shooter and UVES located at Cerro Paranal in Chile. While the X-shooter data spanning 3.5 years allowed us to measure temperatures for 25 OH and two O_2 bands, the UVES spectra cover no more than 10 OH bands simultaneously but a period of about 15 years. These data have been complemented by kinetic temperature and OH and O_2 emission profiles from the multi-channel radiometer SABER on the TIMED satellite. Taking the O_2 and SABER kinetic temperatures as reference and considering the different band-dependent emission profiles, we could evaluate the contribution of non-LTE effects to the measured OH rotational temperatures depending on line set, band, and time. Non-LTE contributions are significant for most bands and can exceed 10 K. The amplitudes of their average nocturnal and seasonal variation are of the order of 1 to 2 K.

  4. Kinetic Atom.

    Science.gov (United States)

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  5. Influence of inelastic collisions with hydrogen atoms on the non-LTE modelling of Ca i and Ca ii lines in late-type stars

    Science.gov (United States)

    Mashonkina, L.; Sitnova, T.; Belyaev, A. K.

    2017-09-01

    We performed the non-local thermodynamic equilibrium (non-LTE, NLTE) calculations for Ca i-ii with the updated model atom that includes new quantum-mechanical rate coefficients for Ca i + H i collisions from two recent studies and investigated the accuracy of calcium abundance determinations using the Sun, Procyon, and five metal-poor (MP, -2.6 ≤ [Fe/H] ≤-1.3) stars with well-determined stellar parameters. Including H i collisions substantially reduces over-ionisation of Ca i in the line formation layers compared with the case of pure electronic collisions and thus the NLTE effects on abundances derived from Ca i lines. We show that both collisional recipes lead to very similar NLTE results. As for Ca ii, the classical Drawinian rates scaled by SH = 0.1 are still applied. When using the subordinate lines of Ca i and the high-excitation lines of Ca ii, NLTE provides the smaller line-to-line scatter compared with the LTE case for each star. For Procyon, NLTE removes a steep trend with line strength among strong Ca i lines seen in LTE and leads to consistent [Ca/H] abundances from the two ionisation stages. In the MP stars, the NLTE abundance from Ca ii 8498 Å agrees well with the abundance from the Ca i subordinate lines, in contrast to LTE, where the abundance difference grows towards lower metallicity and reaches 0.46 dex in BD -13°3442 ([Fe/H] = -2.62). NLTE largely removes abundance discrepancies between the high-excitation lines of Ca ii and Ca ii 8498 Å obtained for our four [Fe/H] situation is improved when the calcium abundance decreases and the Ca i 4226 Å line formation depths are shifted into deep atmospheric layers that are dominated by over-ionisation of Ca i. However, the departures from LTE are still underestimated for Ca i 4226 Å at [Ca/H] ≃ -4.4 (HE 0557-4840). Consistent NLTE abundances from the Ca i resonance line and the Ca ii lines are found for HE 0107-5240 and HE 1327-2326 with [Ca/H] ≤-5. Thus, the Ca i/Ca ii ionisation

  6. Non-LTE CO, revisited

    Science.gov (United States)

    Ayres, Thomas R.; Wiedemann, Gunter R.

    1989-01-01

    A more extensive and detailed non-LTE simulation of the Delta v = 1 bands of CO than attempted previously is reported. The equations of statistical equilibrium are formulated for a model molecule containing 10 bound vibrational levels, each split into 121 rotational substates and connected by more than 1000 radiative transitions. Solutions are obtained for self-consistent populations and radiation fields by iterative application of the 'Lambda-operator' to an initial LTE distribution. The formalism is used to illustrate models of the sun and Arcturus. For the sun, negligible departures from LTE are found in either a theoretical radiative-equilibrium photosphere with outwardly falling temperatures in its highest layers or in a semiempirical hot chromosphere that reproduces the spatially averaged emission cores of Ca II H and K. The simulations demonstrate that the puzzling 'cool cores' of the CO Delta V = 1 bands observed in limb spectra of the sun and in flux spectra of Arcturus cannot be explained simply by non-LTE scattering effects.

  7. Absolute Time-Resolved Emission of Non-LTE L-Shell Spectra from Ti-Doped Aerogels

    Energy Technology Data Exchange (ETDEWEB)

    Back,C.; Feldman, U.; Weaver, J.; Seely, J.; Constantin, C.; Holland, G.; Lee, R.; Chung, H.; Scott, H.

    2006-01-01

    Outstanding discrepancies between data and calculations of laser-produced plasmas in recombination have been observed since the 1980s. Although improvements in hydrodynamic modeling may reduce the discrepancies, there are indications that non-LTE atomic kinetics may be the dominant cause. Experiments to investigate non-LTE effects were recently performed at the NIKE KrF laser on low-density Ti-doped aerogels. The laser irradiated a 2 mm diameter, cylindrical sample of various lengths with a 4-ns square pulse to create a volumetrically heated plasma. Ti L-shell spectra spanning a range of 0.47-3 keV were obtained with a transmission grating coupled to Si photodiodes. The diagnostic can be configured to provide 1-dimensional spatial resolution at a single photon energy, or 18 discrete energies with a resolving power, {gamma}/{delta}{gamma} of 3-20. The data are examined and compared to calculations to develop absolute emission measurements that can provide new tests of the non-LTE physics.

  8. Absolute, time-resolved emission of non-LTE L-shell spectra from Ti-doped aerogels

    Energy Technology Data Exchange (ETDEWEB)

    Back, C.A. [Lawrence Livermore National Laboratory, P.O. Box 808, L-21, Livermore, CA 94551 (United States)]. E-mail: tinaback@llnl.gov; Feldman, U. [Artep Inc. 2922 Excelsior Ct., Ellicott City, MD 21042 (United States); Weaver, J.L. [Naval Research Laboratory, 4555 Overlook Drive, SW, Washington DC 20375 (United States); Seely, J.F. [Naval Research Laboratory, 4555 Overlook Drive, SW, Washington DC 20375 (United States); Constantin, C. [Lawrence Livermore National Laboratory, P.O. Box 808, L-21, Livermore, CA 94551 (United States); Holland, G. [Naval Research Laboratory, 4555 Overlook Drive, SW, Washington DC 20375 (United States); Lee, R.W. [Lawrence Livermore National Laboratory, P.O. Box 808, L-21, Livermore, CA 94551 (United States); Chung, H.-K. [Lawrence Livermore National Laboratory, P.O. Box 808, L-21, Livermore, CA 94551 (United States); Scott, H.A. [Lawrence Livermore National Laboratory, P.O. Box 808, L-21, Livermore, CA 94551 (United States)

    2006-05-15

    Outstanding discrepancies between data and calculations of laser-produced plasmas in recombination have been observed since the 1980s. Although improvements in hydrodynamic modeling may reduce the discrepancies, there are indications that non-LTE atomic kinetics may be the dominant cause. Experiments to investigate non-LTE effects were recently performed at the NIKE KrF laser on low-density Ti-doped aerogels. The laser irradiated a 2mm diameter, cylindrical sample of various lengths with a 4-ns square pulse to create a volumetrically heated plasma. Ti L-shell spectra spanning a range of 0.47-3keV were obtained with a transmission grating coupled to Si photodiodes. The diagnostic can be configured to provide 1-dimensional spatial resolution at a single photon energy, or 18 discrete energies with a resolving power, {lambda}/{delta}{lambda} of 3-20. The data are examined and compared to calculations to develop absolute emission measurements that can provide new tests of the non-LTE physics.

  9. The solar silicon abundance based on 3D non-LTE calculations

    Science.gov (United States)

    Amarsi, A. M.; Asplund, M.

    2017-01-01

    We present 3D non-local thermodynamic equilibrium (non-LTE) radiative transfer calculations for silicon in the solar photosphere, using an extensive model atom that includes recent, realistic neutral hydrogen collisional cross-sections. We find that photon losses in the Si I lines give rise to slightly negative non-LTE abundance corrections of the order of -0.01 dex. We infer a 3D non-LTE-based solar silicon abundance of lg ɛ_{Si{⊙}}=7.51 dex. With silicon commonly chosen to be the anchor between the photospheric and meteoritic abundances, we find that the meteoritic abundance scale remains unchanged compared with the Asplund et al. and Lodders et al. results.

  10. The solar silicon abundance based on 3D non-LTE calculations

    CERN Document Server

    Amarsi, A M

    2016-01-01

    We present three-dimensional (3D) non-local thermodynamic equilibrium (non-LTE) radiative transfer calculations for silicon in the solar photosphere, using an extensive model atom that includes recent, realistic neutral hydrogen collisional cross-sections. We find that photon losses in the SiI lines give rise to slightly negative non-LTE abundance corrections of the order -0.01 dex. We infer a 3D non-LTE based solar silicon abundance of 7.51 dex. With silicon commonly chosen to be the anchor between the photospheric and meteoritic abundances, we find that the meteoritic abundance scale remains unchanged compared with the Asplund et al. (2009) and Lodders et al. (2009) results.

  11. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    Science.gov (United States)

    Amarsi, A. M.; Lind, K.; Asplund, M.; Barklem, P. S.; Collet, R.

    2016-08-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic STAGGER model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe I/Fe II excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is overestimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmospheres; these differences go in the same direction as the non-LTE effects themselves.We make available grids of departure coefficients, equivalent widths and abundance corrections, calculated on 1D MARCS model atmospheres and horizontally- and temporally-averaged 3D STAGGER model atmospheres.

  12. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    Science.gov (United States)

    Amarsi, A. M.; Lind, K.; Asplund, M.; Barklem, P. S.; Collet, R.

    2016-12-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic STAGGER model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe I/Fe II excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is overestimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmospheres; these differences go in the same direction as the non-LTE effects themselves. We make available grids of departure coefficients, equivalent widths and abundance corrections, calculated on 1D MARCS model atmospheres and horizontally and temporally averaged 3D STAGGER model atmospheres.

  13. Non-LTE analysis of copper abundances for the two distinct halo populations in the solar neighborhood

    CERN Document Server

    Yan, H L; Nissen, P E; Zhao, G

    2016-01-01

    Two distinct halo populations were found in the solar neighborhood by a series of works. They can be clearly separated by [alpha\\Fe] and several other elemental abundance ratios including [Cu/Fe]. Very recently, a non-local thermodynamic equilibrium (non-LTE) study revealed that relatively large departures exist between LTE and non-LTE results in copper abundance analysis. We aim to derive the copper abundances for the stars from the sample of Nissen et al (2010) with both LTE and non-LTE calculations. Based on our results, we study the non-LTE effects of copper and investigate whether the high-alpha population can still be distinguished from the low-alpha population in the non-LTE [Cu/Fe] results. Our differential abundance ratios are derived from the high-resolution spectra collected from VLT/UVES and NOT/FIES spectrographs. Applying the MAFAGS opacity sampling atmospheric models and spectrum synthesis method, we derive the non-LTE copper abundances based on the new atomic model with current atomic data obt...

  14. Accurate Collisional Cross-Sections: Important Non-Lte Input Data

    Science.gov (United States)

    Mashonkina, L.

    2010-11-01

    Non-LTE modelling for a particular atom requires accurate collisional excitation and ionization cross-sections for the entire system of transitions in the atom. This review concerns with inelastic collisions with electrons and neutral hydrogen atoms. For the selected atoms, H i and Ca ii, comparisons are made between electron impact excitation rates from ab initio calculations and various theoretical approximations. The effect of the use of modern data on non-LTE modelling is shown. For most transitions and most atoms, hydrogen collisional rates are calculated using a semi-empirical modification of the classical Thomson formula for ionization by electrons. Approaches used to estimate empirically the efficiency of hydrogenic collisions in the statistical equilibrium of atoms are reviewed. This research was supported by the Deutsche Forschungsgemeinschaft with grant 436 RUS 17/13/07.

  15. Formation of Zr I and II lines under non-LTE conditions of stellar atmospheres

    CERN Document Server

    Velichko, A; Nilsson, H

    2011-01-01

    The non-local thermodynaic equilibrium (non-LTE) line formation for the two ions of zirconium is considered through a range of spectral types when the Zr abundance varies from the solar value down to [Zr/H] = -3. The model atom was built using 148 energy levels of Zr I, 772 levels of Zr II, and the ground state of Zr III. It was shown that the main non-LTE mechnism for the minority species Zr I is ultraviolet overionization. Non-LTE leads to systematically depleted total absorption in the Zr I lines and positive abundance corrections, reaching to 0.33 dex for the solar metallicity models. The excited levels of Zr II are overpopulated relative to their thermodynamic equilibrium populations in the line formation layers due to radiative pumping from the low-excitation levels. As a result, the line source function exceeds the Planck function leading to weakening the Zr II lines and positive non-LTE abundance corrections. Such corrections grow towards lower metallicity and lower surface gravity and reach to 0.34 d...

  16. Non-LTE Line Blanketing in Stars With Extended Outflowing Atmospheres.

    Science.gov (United States)

    Hillier, D. J.; Miller, D. L.

    1995-05-01

    With continuing advances in radiative transfer techniques, increases in computing power, and the availability of at least some of the necessary atomic data, it is now possible to consider the computation of detailed non-LTE model atmospheres in which the full effects of non-LTE line blanketing are taken into account. We discuss our own implementation of non-LTE line blanketing in a spherical non-LTE code developed for the investigation of objects with extended outflows. A partial linearization technique is used to simultaneously solve the radiative transfer equation in conjunction with the equations of statistical equilibrium. Convergence properties are similar to that obtained with an ``Optimal'' Approximate-Lambda Operator. CNO line blanketing has been incorporated without major difficulty, while Fe blanketing is currently being installed. Comparisons of model spectra with recent HST observations of an LMC WC star will be presented. When completed we anticipate the code will be applicable to the study of a wide range of phenomena exhibiting outflows including Luminous-Blue variables, Supernovae, Wold-Rayet stars and Novae. Partial support for this work was provided by NASA through grant Nos GO-5460.01-93A and GO-4550.01-92A from the Space Science Institute which is operated under the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. Support from NASA award NAGW-3828 is also gratefully acknowledged.

  17. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    CERN Document Server

    Amarsi, A M; Asplund, M; Barklem, P S; Collet, R

    2016-01-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic Stagger model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe i/Fe ii excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is over-estimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmos...

  18. The role of hydrogen collisions in non-LTE abundance analyses of aluminium

    Science.gov (United States)

    Nordlander, Thomas; Lind, Karin

    2015-08-01

    The abundance patterns of metal-poor stars contain crucial information on the early evolution of the Galaxy. Stellar abundances must however be inferred from spectrum synthesis, which hinges on the input physics. Stellar atmospheres are typically assumed to be one-dimensional, with the equation of state fully determined only by local properties (in LTE, local thermodynamic equilibrium). Although non-LTE has been studied for decades, there are still unsolved problems related primarily to collisional rates. Due to a lack of laboratory data at the low collisional energies typical of stellar atmospheres, Drawin's order-of-magnitude estimates based on Thomson electron scattering are typically applied to inelastic hydrogen collisions.We critically evaluate the influence of uncertainties in input data on non-LTE abundance determinations of aluminium in metal-poor stars. We execute these analyses using different sources for the atomic data, and update the classical collisional rates with modern, physically appropriate estimates.

  19. Non-LTE diagnositics of infrared radiation of Titan's atmosphere

    Science.gov (United States)

    Feofilov, Artem; Rezac, Ladislav; Kutepov, Alexander; Vinatier, Sandrine; Rey, Michael; Nikitin, Andrew; Tyuterev, Vladimir

    2016-06-01

    Yelle (1991) and Garcia-Comas et al, (2011) demonstrated the importance of accounting for the local thermodynamic equilibrium (LTE) breakdown in the middle and upper atmosphere of Titan for the interpretation of infrared radiances measured at these heights. In this work, we make further advance in this field by: • updating the non-LTE model of CH4 emissions in Titan's atmosphere and including a new extended database of CH4 spectroscopic parameters • studying the non-LTE CH4 vibrational level populations and the impact of non-LTE on limb infrared emissions of various CH4 ro-vibrational bands including those at 7.6 and 3.3 µm • implementing our non-LTE model into the LTE-based retrieval algorithm applied by Vinatier et al., (2015) for processing the Cassini/CIRS spectra. We demonstrate that accounting for non-LTE leads to an increase in temperatures retrieved from CIRS 7.6 µm limb emissions spectra (˜10 K at 600 km altitude) and estimate how this affects the trace gas density retrieval. Finally, we discuss the effects of including a large number of weak one-quantum and combinational bands on the calculated daytime limb 3.3 µm emissions and the impact they may have on the CH4 density retrievals from the Cassini VIMS 3.3 µm limb emission observations.

  20. Non-LTE iron abundances in cool stars: The role of hydrogen collisions

    CERN Document Server

    Ezzeddine, Rana; Plez, Bertrand

    2015-01-01

    In the aim of determining accurate iron abundances in stars, this work is meant to empirically calibrate H-collision cross-sections with iron, where no quantum mechanical calculations have been published yet. Thus, a new iron model atom has been developed, which includes hydrogen collisions for excitation, ionization and charge transfer processes. We show that collisions with hydrogen leading to charge transfer are important for an accurate non-LTE modeling. We apply our calculations on several benchmark stars including the Sun, the metal-rich star {\\alpha} Cen A and the metal-poor star HD140283.

  1. Non-LTE iron abundances in cool stars: The role of hydrogen collisions

    Science.gov (United States)

    Ezzeddine, R.; Merle, Th.; Plez, B.

    2016-09-01

    In the aim of determining accurate iron abundances in stars, this work is meant to empirically calibrate H-collision cross-sections with iron where no quantum mechanical calculations have been published yet. Thus, a new iron model atom has been developed which includes hydrogen collisions for excitation, ionization, and charge transfer processes. We show that collisions with hydrogen leading to charge transfer are important for an accurate non-LTE modeling. We apply our calculations on several benchmark stars including the Sun, the metal-rich star α Cen A, and the metal-poor star HD 140283.

  2. A non-LTE study of neutral and singly-ionized iron line spectra in 1D models of the Sun and selected late-type stars

    CERN Document Server

    Mashonkina, L; Shi, J -R; Korn, A J; Grupp, F

    2011-01-01

    A comprehensive model atom for Fe with more than 3000 energy levels is presented. As a test and first application of this model atom, Fe abundances are determined for the Sun and five stars with well determined stellar parameters and high-quality observed spectra. Non-LTE leads to systematically depleted total absorption in the Fe I lines and to positive abundance corrections in agreement with the previous studies, however, the magnitude of non-LTE effect is smaller compared to the earlier results. Non-LTE corrections do not exceed 0.1 dex for the solar metallicity and mildly metal-deficient stars, and they vary within 0.21 dex and 0.35 dex in the very metal-poor stars HD 84937 and HD 122563, respectively, depending on the assumed efficiency of collisions with hydrogen atoms. Based on the analysis of the Fe I/Fe II ionization equilibrium in these two stars, we recommend to apply the Drawin formalism in non-LTE studies of Fe with a scaling factor of 0.1. For the Fe II lines, non-LTE corrections do not exceed 0...

  3. Inelastic H+Li and H^-+Li^+ collisions and non-LTE Li I line formation in stellar atmospheres

    CERN Document Server

    Barklem, P S; Asplund, M

    2003-01-01

    Rate coefficients for inelastic collisions between Li and H atoms covering all transitions between the asymptotic states Li(2s,2p,3s,3p,3d,4s,4p,4d,4f)+H(1s) and Li^+ +H^- are presented for the temperature range 2000-8000 K based on recent cross-section calculations. The data are of sufficient completeness for non-LTE modelling of the Li I 670.8 nm and 610.4 nm features in late-type stellar atmospheres. Non-LTE radiative transfer calculations in both 1D and 3D model atmospheres have been carried out for test cases of particular interest. Our detailed calculations show that the classical modified Drawin-formula for collisional excitation and de-excitation (Li*+H Li*'+H) over-estimates the cross-sections by typically several orders of magnitude and consequently that these reactions are negligible for the line formation process. However, the charge transfer reactions collisional ion-pair production and mutual neutralization (Li*+H Li^+ +H^-) are of importance in thermalizing Li. In particular, 3D non-LTE calcu...

  4. How Do Type Ia Supernova Nebular Spectra Depend on Explosion Properties? Insights from Systematic Non-LTE Modeling

    Science.gov (United States)

    Botyánszki, János; Kasen, Daniel

    2017-08-01

    We present a radiative transfer code to model the nebular phase spectra of supernovae (SNe) in non-LTE (NLTE). We apply it to a systematic study of SNe Ia using parameterized 1D models and show how nebular spectral features depend on key physical parameters, such as the time since explosion, total ejecta mass, kinetic energy, radial density profile, and the masses of 56Ni, intermediate-mass elements, and stable iron-group elements. We also quantify the impact of uncertainties in atomic data inputs. We find the following. (1) The main features of SN Ia nebular spectra are relatively insensitive to most physical parameters. Degeneracy among parameters precludes a unique determination of the ejecta properties from spectral fitting. In particular, features can be equally well fit with generic Chandrasekhar mass ({M}{ch}), sub-{M}{Ch}, and super-{M}{Ch} models. (2) A sizable (≳0.1 {M}⊙ ) central region of stable iron-group elements, often claimed as evidence for {M}{Ch} models, is not essential to fit the optical spectra and may produce an unusual flat-top [Co iii] profile. (3) The strength of [S iii] emission near 9500 Å can provide a useful diagnostic of explosion nucleosynthesis. (4) Substantial amounts (≳0.1 {M}⊙ ) of unburned C/O mixed throughout the ejecta produce [O iii] emission not seen in observations. (5) Shifts in the wavelength of line peaks can arise from line-blending effects. (6) The steepness of the ejecta density profile affects the line shapes, offering a constraint on explosion models. (7) Uncertainties in atomic data limit the ability to infer physical parameters.

  5. Non-LTE Radiation Transport in High Radiation Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Scott, H A

    2005-01-07

    A primary goal of numerical radiation transport is obtaining a self-consistent solution for both the radiation field and plasma properties. Obtaining such a solution requires consideration of the coupling between the radiation and the plasma. The different characteristics of this coupling for continuum and line radiation have resulted in two separate sub-disciplines of radiation transport with distinct emphases and computational techniques. LTE radiation transfer focuses on energy transport and exchange through broadband radiation, primarily affecting temperature and ionization balance. Non-LTE line transfer focuses on narrowband radiation and the response of individual level populations, primarily affecting spectral properties. Many high energy density applications, particularly those with high-Z materials, incorporate characteristics of both these regimes. Applications with large radiation fields including strong line components require a non-LTE broadband treatment of energy transport and exchange. We discuss these issues and present a radiation transport treatment which combines features of both types of approaches by explicitly incorporating the dependence of material properties on both temperature and radiation fields. The additional terms generated by the radiation dependence do not change the character of the system of equations and can easily be added to a numerical transport implementation. A numerical example from a Z-pinch application demonstrates that this method improves both the stability and convergence of the calculations. The information needed to characterize the material response to radiation is closely related to that used by the Linear Response Matrix (LRM) approach to near-LTE simulation, and we investigate the use of the LRM for these calculations.

  6. Non-LTE modeling of supernova-fallback disks

    CERN Document Server

    Werner, K; Rauch, T

    2006-01-01

    We present a first detailed spectrum synthesis calculation of a supernova-fallback disk composed of iron. We assume a geometrically thin disk with a radial structure described by the classical alpha-disk model. The disk is represented by concentric rings radiating as plane-parallel slabs. The vertical structure and emission spectrum of each ring is computed in a fully self-consistent manner by solving the structure equations simultaneously with the radiation transfer equations under non-LTE conditions. We describe the properties of a specific disk model and discuss various effects on the emergent UV/optical spectrum. We find that strong iron-line blanketing causes broad absorption features over the whole spectral range. Limb darkening changes the spectral distribution up to a factor of four depending on the inclination angle. Consequently, such differences also occur between a blackbody spectrum and our model. The overall spectral shape is independent of the exact chemical composition as long as iron is the d...

  7. Non-LTE modeling of the near UV band of late-type stars

    CERN Document Server

    Short, C Ian

    2008-01-01

    We investigate the ability of both LTE and Non-LTE models to fit the near UV band absolute flux distribution and individual spectral line profiles of three standard stars for which high quality spectrophotometry and high resolution spectroscopy are available: The Sun (G2 V), Arcturus (K2 III), and Procyon (F5 IV-V). We investigate 1) the effect of the choice of atomic line list on the ability of NLTE models to fit the near UV band flux level, 2) the amount of a hypothesized continuous thermal absorption extinction source required to allow NLTE models to fit the observations, and 3) the semi-empirical temperature structure required to fit the observations with NLTE models and standard continuous near UV extinction. We find that all models that are computed with high quality atomic line lists predict too much flux in the near UV band for Arcturus, but fit the warmer stars well. The variance among independent measurements of the solar irradiance in the near UV is sufficiently large that we cannot definitely conc...

  8. Non-LTE Infrared Emission from Protoplanetary Disk Surfaces

    Science.gov (United States)

    Lockwood, A.; Blake, G.

    2011-05-01

    Accurately characterizing protoplanetary disks (proplyds) is integral to understanding the formation and evolution of planetary systems. The chemical reactions and physical processes within a disk determine the abundances and variety of molecular building blocks available for planet formation. Observations at infrared to millimeter wavelengths confirm a plethora of organic molecules exist in proplyds, including H2O, OH, HCN, C2H2, CO, and CO2 (Carr & Najita, 2008; Pontoppidan et al., 2010). These molecules not only provide the solid material for ice+rock planetary cores, their line emission dominates the thermal balance in the disk and provides robust signatures to examine the dynamical evolution of protoplanetary environments. Thus, it is critical to understand molecular abundance profiles in disks and the processes that affect them. We aim to model molecular excitation in a sample of proplyds and thereby verify certain disk properties. Densities in the warm molecular layers of a disk are insufficient to ensure the conditions for local thermodynamic equilibrium (LTE), so the state of the gas must be computed precisely. We utilize a radiative transfer code to model the radiation field in the disk, coupled with an escape probability code to determine the excitation of a given molecule, to derive the non-LTE level populations. We then utilize a raytracer to generate spectral image cubes covering the entire disk. We will present results for CO, whose relatively stable abundance and strong emission features provide a good foundation from which we can further constrain the parameters of a disk. Using infrared spectra from the NIRSPEC instrument on the Keck Telescope, we constrain column densities, temperatures, and emitting radii for a suite of nearby proplyds.

  9. Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

    DEFF Research Database (Denmark)

    Amarsi, A. M.; Lind, K.; Asplund, M.;

    2016-01-01

    As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D...

  10. Partial redistribution in 3D non-LTE radiative transfer in solar atmosphere models

    CERN Document Server

    Sukhorukov, Andrii V

    2016-01-01

    Resonance spectral lines such as H I Ly {\\alpha}, Mg II h&k, and Ca II H&K that form in the solar chromosphere are influenced by the effects of 3D radiative transfer as well as partial redistribution (PRD). So far no one has modeled these lines including both effects simultaneously owing to the high computing demands of existing algorithms. Such modeling is however indispensable for accurate diagnostics of the chromosphere. We present a computationally tractable method to treat PRD scattering in 3D model atmospheres using a 3D non-LTE radiative transfer code. To make the method memory-friendly, we use the hybrid approximation of Leenaarts et al. (2012) for the redistribution integral. To make it fast, we use linear interpolation on equidistant frequency grids. We verify our algorithm against computations with the RH code and analyze it for stability, convergence, and usefulness of acceleration using model atoms of Mg II with the h&k lines and H I with the Ly {\\alpha} line treated in PRD. A typical...

  11. Strontium: To LTE or non-LTE that is the question

    CERN Document Server

    Hansen, Camilla J; Cescutti, Gabriele; Francois, Patrick; Arcones, Almudena; Karakas, Amanda I; Lind, Karin; Chiappini, Cristina

    2012-01-01

    Strontium has proven itself to be one of the most important neutron-capture elements in the study of metal-poor stars. Thanks to the strong absorption lines of Sr, they can be detected even in the most metal-poor stars and also in low-resolution spectra. However, we still cannot explain the large star-to-star abundance scatter we derive for metal-poor stars. Here we confront Galactic chemical evolution (GCE) with improved abundances for SrI+II including updated atomic data, to evaluate possible explanations for the large star-to-star scatter at low metallicities. We derive abundances under both local thermodynamic equilibrium (LTE) and non-LTE (NLTE) for stars spanning a large interval of stellar parameters. Gravities and metallicities are also determined in NLTE. We confirm that the ionisation equilibrium between SrI and SrII is satisfied under NLTE but not LTE, where the difference between SrI and SrII is on average ~0.3dex. We show that the NLTE corrections are of increasing importance as the metallicity d...

  12. Oxygen spectral line synthesis: 3D non-LTE with CO5BOLD hydrodynamical model atmospheres

    CERN Document Server

    Prakapavicius, D; Kucinskas, A; Ludwig, H -G; Freytag, B; Caffau, E; Cayrel, R

    2013-01-01

    In this work we present first results of our current project aimed at combining the 3D hydrodynamical stellar atmosphere approach with non-LTE (NLTE) spectral line synthesis for a number of key chemical species. We carried out a full 3D-NLTE spectrum synthesis of the oxygen IR 777 nm triplet, using a modified and improved version of our NLTE3D package to calculate departure coefficients for the atomic levels of oxygen in a CO5BOLD 3D hydrodynamical solar model atmosphere. Spectral line synthesis was subsequently performed with the Linfor 3D code. In agreement with previous studies, we find that the lines of the oxygen triplet produce deeper cores under NLTE conditions, due to the diminished line source function in the line forming region. This means that the solar oxygen IR 777 nm lines should be stronger in NLTE, leading to negative 3D NLTE-LTE abundance corrections. Qualitatively this result would support previous claims for a relatively low solar oxygen abundance. Finally, we outline several further steps ...

  13. Non-LTE inversions of the Mg II h&k and UV triplet lines

    CERN Document Server

    Rodríguez, Jaime de la Cruz; Ramos, Andrés Asensio

    2016-01-01

    The Mg II h&k lines are powerful diagnostics for studying the solar chromosphere. They have become particularly popular with the launch of the IRIS satellite, and a number of studies that include these lines have lead to great progress in understanding chromospheric heating, in many cases thanks to the support from 3D MHD simulations. In this study we utilize another approach to analyze observations: non-LTE inversions of the Mg II h&k and UV triplet lines including the effects of partial redistribution. Our inversion code attempts to construct a model atmosphere that is compatible with the observed spectra. We have assessed the capabilities and limitations of the inversions using the FALC atmosphere and a snapshot from a 3D radiation-MHD simulation. We find that Mg II h&k allow reconstructing a model atmosphere from the middle photosphere to the transition region. We have also explored the capabilities of a multi-line/multi-atom setup, including the Mg II h&k, the Ca II 854.2 nm and the Fe I ...

  14. The influence of electron collisions on non-LTE Li line formation in stellar atmospheres

    CERN Document Server

    Osorio, Y; Lind, K; Asplund, M

    2011-01-01

    The influence of uncertainties in the rate coefficient data for electron-impact excitation and ionization on non-LTE Li line formation in cool stellar atmospheres is investigated. We examine the collision data used in previous non-LTE calculations and compare with recent calculations using convergent close-coupling (CCC) techniques, as well our own calculations using the R-matrix with pseudostates (RMPS) method. We find excellent agreement between rate coefficients from the CCC and RMPS calculations, and reasonable agreement between these data and the semi-empirical data used in non-LTE calculations up till now. The results of non-LTE calculations using the old and new data sets are compared and only small differences are found; of order 0.01 dex (~ 2%) or less in the abundance corrections. We therefore conclude that electron collision data are not a significant source of uncertainty in non-LTE Li line formation calculations. Indeed, together with the collision data for the charge exchange process Li(3s) + H ...

  15. Iterative Methods for the Non-LTE Transfer of Polarized Radiation: Resonance Line Polarization in One-dimensional Atmospheres

    Science.gov (United States)

    Trujillo Bueno, Javier; Manso Sainz, Rafael

    1999-05-01

    This paper shows how to generalize to non-LTE polarization transfer some operator splitting methods that were originally developed for solving unpolarized transfer problems. These are the Jacobi-based accelerated Λ-iteration (ALI) method of Olson, Auer, & Buchler and the iterative schemes based on Gauss-Seidel and successive overrelaxation (SOR) iteration of Trujillo Bueno and Fabiani Bendicho. The theoretical framework chosen for the formulation of polarization transfer problems is the quantum electrodynamics (QED) theory of Landi Degl'Innocenti, which specifies the excitation state of the atoms in terms of the irreducible tensor components of the atomic density matrix. This first paper establishes the grounds of our numerical approach to non-LTE polarization transfer by concentrating on the standard case of scattering line polarization in a gas of two-level atoms, including the Hanle effect due to a weak microturbulent and isotropic magnetic field. We begin demonstrating that the well-known Λ-iteration method leads to the self-consistent solution of this type of problem if one initializes using the ``exact'' solution corresponding to the unpolarized case. We show then how the above-mentioned splitting methods can be easily derived from this simple Λ-iteration scheme. We show that our SOR method is 10 times faster than the Jacobi-based ALI method, while our implementation of the Gauss-Seidel method is 4 times faster. These iterative schemes lead to the self-consistent solution independently of the chosen initialization. The convergence rate of these iterative methods is very high; they do not require either the construction or the inversion of any matrix, and the computing time per iteration is similar to that of the Λ-iteration method.

  16. Hydrogen atom kinetics in capacitively coupled plasmas

    Science.gov (United States)

    Nunomura, Shota; Katayama, Hirotaka; Yoshida, Isao

    2017-05-01

    Hydrogen (H) atom kinetics has been investigated in capacitively coupled very high frequency (VHF) discharges at powers of 16-780 mW cm-2 and H2 gas pressures of 0.1-2 Torr. The H atom density has been measured using vacuum ultra violet absorption spectroscopy (VUVAS) with a micro-discharge hollow cathode lamp as a VUV light source. The measurements have been performed in two different electrode configurations of discharges: conventional parallel-plate diode and triode with an intermediate mesh electrode. We find that in the triode configuration, the H atom density is strongly reduced across the mesh electrode. The H atom density varies from ˜1012 cm-3 to ˜1010 cm-3 by crossing the mesh with 0.2 mm in thickness and 36% in aperture ratio. The fluid model simulations for VHF discharge plasmas have been performed to study the H atom generation, diffusion and recombination kinetics. The simulations suggest that H atoms are generated in the bulk plasma, by the electron impact dissociation (e + H2 \\to e + 2H) and the ion-molecule reaction (H2 + + H2 \\to {{{H}}}3+ + H). The diffusion of H atoms is strongly limited by a mesh electrode, and thus the mesh geometry influences the spatial distribution of the H atoms. The loss of H atoms is dominated by the surface recombination.

  17. The non-LTE formation of Li I lines in cool stars

    NARCIS (Netherlands)

    Carlsson, M.; Rutten, R.J.; Bruls, J.H.M.J.; Shchukina, N. G.

    1994-01-01

    We study the non-LTE (non local thermodynamic equilibrium) formation of Li I lines in the spectra of cool stars for a grid of radiative-equilibrium model atmospheres with variation in effective temperature, gravity, metallicity and lithium abundance. We analyze the mechanisms by which departures fro

  18. Exact vs. Gauss-Seidel numerical solutions of the non-LTE radiation transfer problem

    Science.gov (United States)

    Quang, Carine; Paletou, Frédéric; Chevallier, Loïc

    2004-12-01

    Although published in 1995 (Trujillo Bueno & Fabiani Bendicho, ApJ 455, 646), the Gauss-Seidel method for solving the non-LTE radiative transfer problem has deserved too little attention in the astrophysical community yet. Further tests of the performances and of the accuracy of the numerical scheme are provided.

  19. A new solar carbon abundance based on non-LTE CN molecular spectra

    Science.gov (United States)

    Mount, G. H.; Linsky, J. L.

    1975-01-01

    A detailed non-LTE analysis of solar CN spectra strongly suggest a revised carbon abundance for the sun. We recommend a value of log carbon abundance = 8.35 plus or minus 0.15 which is significantly lower than the presently accepted value of log carbon abundance = 8.55. This revision may have important consequences in astrophysics.

  20. A non-LTE retrieval scheme for sounding the upper atmosphere of Mars in the infrared

    Science.gov (United States)

    Lopez-Valverde, Miguel Angel; García-Comas, Maya; Funke, Bernd; Jimenez-Monferrer, Sergio; Lopez-Puertas, Manuel

    2016-04-01

    Several instruments on board Mars Express have been sounding the upper atmosphere of Mars systematically in a limb geometry in the IR part of the spectrum. Two of them in particular, OMEGA and PFS, performed emission measurements during daytime and detected the strongest IR bands of species like CO2 and CO (Piccialli et al, JGRE, submitted). Similarly on Venus, the instrument VIRTIS carried out observations of CO2 and CO bands at 2.7, 4.3 and 4.7 um at high altitudes (Gilli et al, JGRE, 2009). All these daylight atmospheric emissions respond to fluorescent situations, a case of non-local thermodynamic equilibrum conditions (non-LTE), well understood nowadays using comprehensive non-LTE theoretical models and tools (Lopez-Valverde et al., Planet. Space Sci., 2011). However, extensive exploitation of these emissions has only been done in optically thin conditions to date (Gilli et al, Icarus, 2015) or in a broad range of altitudes if in nadir geometry (Peralta et al, Apj, 2015). Within the H2020 project UPWARDS we aim at performing retrievals under non-LTE conditions including optically thick cases, like those of the CO2 and CO strongest bands during daytime in the upper atmosphere of Mars. Similar effort will also be applied eventually to Venus. We will present the non-LTE scheme used for such retrievals, based on similar efforts performed recently in studies of the Earth's upper atmosphere using data from the MIPAS instrument, on board Envisat (Funke et al., Atmos. Chem. Phys., 2009; Jurado-Navarro, PhD Thesis, Univ. Granada, 2015). Acknowledgemnt: This work is supported by the European Union's Horizon 2020 Programme under grant agreement UPWARDS-633127

  1. Non-LTE Line Formation in the Near-IR: Hot Stars

    CERN Document Server

    Przybilla, Norbert

    2010-01-01

    Line-formation calculations in the Rayleigh-Jeans tail of the spectral energy distribution are complicated by an amplification of non-LTE effects. For hot stars this can make quantitative modelling of spectral lines in the near-IR challenging. An introduction to the modelling problems is given and several examples in the context of near-IR line formation for hydrogen and helium are discussed.

  2. Three-dimensional non-LTE radiative transfer effects in Fe I lines I. Flux sheet and flux tube geometries

    CERN Document Server

    Holzreuter, R

    2012-01-01

    In network and active region plages, the magnetic field is concentrated into structures often described as flux tubes (FTs) and sheets (FSs). 3-D radiative transfer (RT) is important for energy transport in these concentrations. It is also expected to be important for diagnostic purposes but has rarely been applied for that purpose. Using true 3-D, non-LTE (NLTE) RT in FT/FS models, we compute Fe line profiles commonly used to diagnose the Sun's magnetic field by comparing the results with those obtained from LTE/1-D (1.5-D) NLTE calculations. Employing a multilevel iron atom, we study the influence of basic parameters such as Wilson depression, wall thickness, radius/width, thermal stratification or magnetic field strength on all Stokes $I$ parameters in the thin-tube approximation. The use of different levels of approximations of RT may lead to considerable differences in profile shapes, intensity contrasts, equivalent widths, and the determination of magnetic field strengths. In particular, LTE, which ofte...

  3. Physics of Solar Prominences: I-Spectral Diagnostics and Non-LTE Modelling

    Science.gov (United States)

    Labrosse, N.; Heinzel, P.; Vial, J.-C,; Kucera, T.; Parenti, S.; Gunar, S.; Schmieder, B.; Kilper, G.

    2010-01-01

    This review paper outlines background information and covers recent advances made via the analysis of spectra and images of prominence plasma and the increased sophistication of non-LTE (i.e. when there is a departure from Local Thermodynamic Equilibrium) radiative transfer models. We first describe the spectral inversion techniques that have been used to infer the plasma parameters important for the general properties of the prominence plasma in both its cool core and the hotter prominence-corona transition region. We also review studies devoted to the observation of bulk motions of the prominence plasma and to the determination of prominence mass. However, a simple inversion of spectroscopic data usually fails when the lines become optically thick at certain wavelengths. Therefore, complex

  4. Non-LTE Spectral Analysis of Extremely Hot Post-AGB Stars: Constraints for Evolutionary Theory

    CERN Document Server

    Rauch, Thomas; Ziegler, Marc; Koesterke, Lars; Kruk, Jeffrey W

    2008-01-01

    Spectral analysis by means of Non-LTE model-atmosphere techniques has arrived at a high level of sophistication: fully line-blanketed model atmospheres which consider opacities of all elements from H to Ni allow the reliable determination of photospheric parameters of hot, compact stars. Such models provide a crucial test of stellar evolutionary theory: recent abundance determinations of trace elements like, e.g., F, Ne, Mg, P, S, Ar, Fe, and Ni are suited to investigate on AGB nucleosynthesis. E.g., the strong Fe depletion found in hydrogen-deficient post-AGB stars is a clear indication of an efficient s-process on the AGB where Fe is transformed into Ni or even heavier trans iron-group elements. We present results of recent spectral analyses based on high-resolution UV observations of hot stars.

  5. Non-LTE analysis of subluminous O-star. V - The binary system HD 128220

    Science.gov (United States)

    Gruschinske, J.; Hamann, W. R.; Kudritzki, R. P.; Simon, K. P.; Kaufmann, J. P.

    1983-05-01

    Spectra of the binary system HD 128220 were taken in the UV and in the visual. The hot component - an O subdwarf - is analysed by means of non-LTE calculations. The cool companion has an effective temperature about 5500 ± 500K (Type G). The discussion of the stellar parameters arrives at results which agree with those derived from the mass function (Wallerstein and Wolff, 1966): if both components have about the same mass, these masses lie above 3 M_sun;. An O subdwarf of such a high mass has not yet been found and may be a supernova candidate. However, within the error margin of the orbital data also a mass ratio of MO/MG = 0.5 cannot be excluded, which would lead to stellar parameters which are more common for sdO's.

  6. Characterization of OMEGA/MEx CO2 non-LTE limb observations on the dayside of Mars

    Science.gov (United States)

    Piccialli, A.; Drossart, P.; Lopez-Valverde, M. A.; Altieri, F.; Määttänen, A.; Gondet, B.; Witasse, O.; Bibring, J. P.

    2012-09-01

    The upper atmosphere of a terrestrial planet is a region difficult to sound, both by in-situ and remote sounding [1]. This atmospheric region is characterized by non-local thermodynamic equilibrium (non-LTE) that occurs when collisions between atmospheric species are not enough efficient in transferring energy. The CO2 non-LTE emission at 4.3 μm originates in the upper layers of the atmosphere and is a feature common to the three terrestrial planets with an atmosphere (Venus, Earth, and Mars). It provides a useful tool to gain insight into the atmospheric processes at these altitudes [2]. Non-LTE fluorescent emissions were first observed in the Earth's upper atmosphere in CO2 bands at 15 and 4.3 μm [3] and were later observed on several planets in different spectral bands. Ground-based observations of CO2 laser bands at 10 μm in the atmospheres of Venus and Mars [4] were interpreted as non-LTE emissions by several atmospheric models developed in the 1980s [5]. On Jupiter, Saturn and Titan non-LTE emissions were identified in the CH4 band at 3.3 μm [6]. More recently, CO2 non-LTE emission at 4.3 μm was detected in the upper atmosphere of Mars and Venus by the PFS (Planetary Fourier Spectrometer) and OMEGA (Visible and Infrared Mapping Spectrometer) experiments on board the European spacecraft Mars Express [7, 8, 9] and by VIRTIS (Visible and Infrared Thermal Imaging Spectrometer) on board the European Venus Express [10]. These observations led to the development of a more comprehensive non-LTE model for the upper atmosphere [9, 11]. According to these models, during daytime the solar radiation in several near-IR bands from 1 to 5 μm produce enhanced state populations of many CO2 vibrational levels which cascade down to lower states emitting photons in diverse 4.3 μm bands. These emissions produce what is observed.

  7. Non-LTE spectral models for the gaseous debris-disk component of Ton 345

    CERN Document Server

    Hartmann, S; Rauch, T; Werner, K

    2014-01-01

    For a fraction of single white dwarfs with debris disks, an additional gaseous disk was discovered. Both dust and gas are thought to be created by the disruption of planetary bodies. The composition of the extrasolar planetary material can directly be analyzed in the gaseous disk component, and the disk dynamics might be accessible by investigating the temporal behavior of the Ca II infrared emission triplet, hallmark of the gas disk. We obtained new optical spectra for the first helium-dominated white dwarf for which a gas disk was discovered (Ton 345) and modeled the non-LTE spectra of viscous gas disks composed of carbon, oxygen, magnesium, silicon, sulfur, and calcium with chemical abundances typical for solar system asteroids. Iron and its possible line-blanketing effects on the model structure and spectral energy distribution was still neglected. A set of models with different radii, effective temperatures, and surface densities as well as chondritic and bulk-Earth abundances was computed and compared w...

  8. New non-LTE model of OH(v) in the mesopshere/lower thermosphere

    Science.gov (United States)

    Panka, Peter; Kutepov, Alexander; Kalogerakis, Konstantinos; Janches, Diego; Feofilov, Artem; Rezac, Ladi; Marsh, Daniel; Yigit, Erdal

    2017-04-01

    We present a new detailed non-LTE model of OH(v) for the nighttime mesosphere/lower thermosphere. The model accounts for chemical production of vibrationally excited OH and for various vibrational-vibrational (VV) and vibrational-translational (VT) energy exchanges with main atmospheric constituents. The new feature was added to account for the "indirect" vibrational-electronic (VE) mechanism OH(v)→O(1D)→N2(v) of the OH vibrational energy transfer to N2, recently suggested by Sharma et al. [2015] and confirmed through laboratory studies by Kalogerakis et al. [2016]. We study the impact of this mechanism on the OH(v) populations and emissions in the two SABER channels at 1.6 and 2.0 μm. We also discuss the implications this mechanism will have on the retrieval of OH and O densities, as well as its effects on the nighttime CO2 density retrievals from the SABER 4.3 μm channel.

  9. Neon and CNO Abundances for Extreme Helium Stars -- A Non-LTE Analysis

    CERN Document Server

    Pandey, Gajendra

    2010-01-01

    A non-LTE (NLTE) abundance analysis was carried out for three extreme helium stars (EHes): BD+10 2179, BD-9 4395, and LS IV+6 002, from their optical spectra with NLTE model atmospheres. NLTE TLUSTY model atmospheres were computed with H, He, C, N, O, and Ne treated in NLTE. Model atmosphere parameters were chosen from consideration of fits to observed He I line profiles and ionization equilibria of C and N ions. The program SYNSPEC was then used to determine the NLTE abundances for Ne as well as H, He, C, N, and O. LTE neon abundances from Ne I lines in the EHes: LSE 78, V1920 Cyg, HD 124448, and PV Tel, are derived from published models and an estimate of the NLTE correction applied to obtain the NLTE Ne abundance. We show that the derived abundances of these key elements, including Ne, are well matched with semi-quantitative predictions for the EHe resulting from a cold merger (i.e., no nucleosynthesis during the merger) of a He white dwarf with a C-O white dwarf.

  10. Neon and CNO Abundances for Extreme Helium Stars—A Non-LTE Analysis

    Science.gov (United States)

    Pandey, Gajendra; Lambert, David L.

    2011-02-01

    A non-LTE (NLTE) abundance analysis was carried out for three extreme helium stars (EHes): BD+10° 2179, BD-9° 4395, and LS IV+6° 002, from their optical spectra with NLTE model atmospheres. NLTE TLUSTY model atmospheres were computed with H, He, C, N, O, and Ne treated in NLTE. Model atmosphere parameters were chosen from consideration of fits to observed He I line profiles and ionization equilibria of C and N ions. The program SYNSPEC was then used to determine the NLTE abundances for Ne as well as H, He, C, N, and O. LTE neon abundances from Ne I lines in the EHes: LSE 78, V1920 Cyg, HD 124448, and PV Tel, are derived from published models and an estimate of the NLTE correction applied to obtain the NLTE Ne abundance. We show that the derived abundances of these key elements, including Ne, are well matched with semi-quantitative predictions for the EHe resulting from a cold merger (i.e., no nucleosynthesis during the merger) of an He white dwarf with a C-O white dwarf.

  11. Non-LTE models for the gaseous metal component of circumstellar discs around white dwarfs

    CERN Document Server

    Hartmann, S; Rauch, T; Werner, K

    2011-01-01

    Gaseous metal discs around single white dwarfs have been discovered recently. They are thought to develop from disrupted planetary bodies. Spectroscopic analyses will allow us to study the composition of extrasolar planetary material. We investigate in detail the first object for which a gas disc was discovered (SDSS J122859.93+104032.9). Therefor we perform non-LTE modelling of viscous gas discs by computing the detailed vertical structure and line spectra. The models are composed of carbon, oxygen, magnesium, silicon, calcium, and hydrogen with chemical abundances typical for Solar System asteroids. Line asymmetries are modelled by assuming spiral-arm and eccentric disc structures as suggested by hydrodynamical simulations. The observed infrared Ca II emission triplet can be modelled with a hydrogen-deficient metal gas disc located inside of the tidal disruption radius, with an effective temperature of about 6000 K and a surface mass density of 0.3 g/cm^2. The inner radius is well constrained at about 0.64 ...

  12. CO2 non-LTE limb emissions in Mars' atmosphere as observed by OMEGA/Mars Express

    Science.gov (United States)

    Piccialli, A.; López-Valverde, M. A.; Määttänen, A.; González-Galindo, F.; Audouard, J.; Altieri, F.; Forget, F.; Drossart, P.; Gondet, B.; Bibring, J. P.

    2016-06-01

    We report on daytime limb observations of Mars upper atmosphere acquired by the OMEGA instrument on board the European spacecraft Mars Express. The strong emission observed at 4.3 μm is interpreted as due to CO2 fluorescence of solar radiation and is detected at a tangent altitude in between 60 and 110 km. The main value of OMEGA observations is that they provide simultaneously spectral information and good spatial sampling of the CO2 emission. In this study we analyzed 98 dayside limb observations spanning over more than 3 Martian years, with a very good latitudinal and longitudinal coverage. Thanks to the precise altitude sounding capabilities of OMEGA, we extracted vertical profiles of the non-local thermodynamic equilibrium (non-LTE) emission at each wavelength and we studied their dependence on several geophysical parameters, such as the solar illumination and the tangent altitude. The dependence of the non-LTE emission on solar zenith angle and altitude follows a similar behavior to that predicted by the non-LTE model. According to our non-LTE model, the tangent altitude of the peak of the CO2 emission varies with the thermal structure, but the pressure level where the peak of the emission is found remains constant at ˜0.03 ± 0.01 Pa, . This non-LTE model prediction has been corroborated by comparing SPICAM and OMEGA observations. We have shown that the seasonal variations of the altitude of constant pressure levels in SPICAM stellar occultation retrievals correlate well with the variations of the OMEGA peak emission altitudes, although the exact pressure level cannot be defined with the spectroscopy for the investigation of the characteristics of the atmosphere of Venus (SPICAM) nighttime data. Thus, observed changes in the altitude of the peak emission provide us information on the altitude of the 0.03 Pa pressure level. Since the pressure at a given altitude is dictated by the thermal structure below, the tangent altitude of the peak emission represents

  13. Atomic Gases at Negative Kinetic Temperature

    NARCIS (Netherlands)

    Mosk, A.P.

    2005-01-01

    We show that thermalization of the motion of atoms at negative temperature is possible in an optical lattice, for conditions that are feasible in current experiments. We present a method for reversibly inverting the temperature of a trapped gas. Moreover, a negative-temperature ensemble can be coole

  14. VLT spectroscopy and non-LTE modeling of the C/O-dominated accretion disks in two ultracompact X-ray binaries

    CERN Document Server

    Werner, K; Hammer, N J; Nagel, T; Rauch, T

    2006-01-01

    We present new medium-resolution high-S/N optical spectra of the ultracompact low-mass X-ray binaries 4U0614+091 and 4U1626-67, taken with the ESO Very Large Telescope. They are pure emission line spectra and the lines are identified as due to C II-IV and O II-III Line identification is corroborated by first results from modeling the disk spectra with detailed non-LTE radiation transfer calculations. Hydrogen and helium lines are lacking in the observed spectra. Our models confirm the deficiency of H and He in the disks. The lack of neon lines suggests an Ne abundance of less than about 10 percent (by mass), however, this result is uncertain due to possible shortcomings in the model atom. These findings suggest that the donor stars are eroded cores of C/O white dwarfs with no excessive neon overabundance. This would contradict earlier claims of Ne enrichment concluded from X-ray observations of circumbinary material, which was explained by crystallization and fractionation of the white dwarf core.

  15. Quantitative spectroscopy of extreme helium stars Model atmospheres and a non-LTE abundance analysis of BD+10°2179

    Science.gov (United States)

    Kupfer, T.; Przybilla, N.; Heber, U.; Jeffery, C. S.; Behara, N. T.; Butler, K.

    2017-10-01

    Extreme helium stars (EHe stars) are hydrogen-deficient supergiants of spectral type A and B. They are believed to result from mergers in double degenerate systems. In this paper, we present a detailed quantitative non-LTE spectral analysis for BD+10°2179, a prototype of this rare class of stars, using UV-Visual Echelle Spectrograph and Fiber-fed Extended Range Optical Spectrograph spectra covering the range from ∼3100 to 10 000 Å. Atmosphere model computations were improved in two ways. First, since the UV metal line blanketing has a strong impact on the temperature-density stratification, we used the atlas12 code. Additionally, We tested atlas12 against the benchmark code sterne3, and found only small differences in the temperature and density stratifications, and good agreement with the spectral energy distributions. Secondly, 12 chemical species were treated in non-LTE. Pronounced non-LTE effects occur in individual spectral lines but, for the majority, the effects are moderate to small. The spectroscopic parameters give Teff =17 300±300 K and log g = 2.80±0.10, and an evolutionary mass of 0.55±0.05 M⊙. The star is thus slightly hotter, more compact and less massive than found in previous studies. The kinematic properties imply a thick-disc membership, which is consistent with the metallicity [Fe/H] ≈ -1 and α-enhancement. The refined light-element abundances are consistent with the white dwarf merger scenario. We further discuss the observed helium spectrum in an appendix, detecting dipole-allowed transitions from about 150 multiplets plus the most comprehensive set of known/predicted isolated forbidden components to date. Moreover, a so far unreported series of pronounced forbidden He I components is detected in the optical-UV.

  16. Towards detecting methanol emission in low-mass protoplanetary discs with ALMA: The role of non-LTE excitation

    CERN Document Server

    Parfenov, S Yu; Sobolev, A M; Gray, M D

    2016-01-01

    The understanding of organic content of protoplanetary discs is one of the main goals of the planet formation studies. As an attempt to guide the observational searches for weak lines of complex species in discs, we modelled the (sub-)millimetre spectrum of gaseous methanol (CH$_3$OH), one of the simplest organic molecules, in the representative T Tauri system. We used 1+1D disc physical model coupled to the gas-grain ALCHEMIC chemical model with and without 2D-turbulent mixing. The computed CH$_3$OH abundances along with the CH$_3$OH scheme of energy levels of ground and excited torsional states were used to produce model spectra obtained with the non-local thermodynamic equilibrium (non-LTE) 3D line radiative transfer code LIME. We found that the modelled non-LTE intensities of the CH$_3$OH lines can be lower by factor of $>10$--$100$ than those calculated under assumption of LTE. Though population inversion occurs in the model calculations for many (sub-)millimetre transitions, it does not lead to the stro...

  17. Non-LTE Analysis of the Sodium Abundance of Metal-Poor Stars in the Galactic Disk and Halo

    Institute of Scientific and Technical Information of China (English)

    Yoichi Takeda; Gang Zhao; Masahide Takada-Hidai; Yu-Qin Chen; Yu-ji Saito; Hua-Wei Zhang

    2003-01-01

    We performed an extensive non-LTE analysis of the neutral sodiumlines of Na I 5683/5688, 5890/5896, 6154/6161, and 8183/8195 in disk/halo starsof types F-K covering a wide metallicity range (-4 [Fe/H] +0.4), using ourown data as well as data collected from the literature. For comparatively metal-rich disk stars (-1 [Fe/H] +0.4) where the weaker 6154/6161 lines are thebest abundance indicators, we confirmed [Na/Fe] ~ 0 with an "upturn" (i.e., ashallow/broad dip around -0.5 [Fe/H] 0) as already reported in previousstudies. For the metal-deficient halo stars, where the much stronger 5890/5896 or8183/8195 lines subject to considerable (negative) non-LTE corrections amountingto 0.5 dex have to be used, our analysis suggests mildly "subsolar" [Na/Fe] valuesdown to ~ -0.4 (with a somewhat large scatter of ~±0.2 dex) on the average at thetypical halo metallicity of [Fe/H] ~ -2, followed by a rise again to a near-solar ratioof [Na/Fe] ~ 0 at the very metal-poor regime [Fe/H] ~ -3 to -4. These resultsare discussed in comparison with the previous observational studies along with thetheoretical predictions from the available chemical evolution models.

  18. A non-LTE study of silicon abundances in giant stars from the Si I infrared lines in the zJ-band

    CERN Document Server

    Tan, Kefeng; Takada-Hidai, Masahide; Takeda, Yoichi; Zhao, Gang

    2016-01-01

    We investigate the feasibility of the Si I infrared (IR) lines as Si abundance indicators for giant stars. We find that Si abundances obtained from the Si I IR lines based on the local thermodynamic equilibrium (LTE) analysis show large line-to-line scatter (mean value of 0.13dex), and are higher than those from the optical lines. However, when the non-LTE effects are taken into account, the line-to-line scatter reduces significantly (mean value of 0.06dex), and the Si abundances are consistent with those from the optical lines. The typical average non-LTE correction of [Si/Fe] for our sample stars is about $-$0.35dex. Our results demonstrate that the Si I IR lines could be reliable abundance indicators provided that the non-LTE effects are properly taken into account.

  19. Carbon monoxide and temperature in the upper atmosphere of Venus from VIRTIS/Venus Express non-LTE limb measurements

    Science.gov (United States)

    Gilli, G.; López-Valverde, M. A.; Peralta, J.; Bougher, S.; Brecht, A.; Drossart, P.; Piccioni, G.

    2015-03-01

    The upper mesosphere and the lower thermosphere of Venus (from 90 to 150 km altitude) seems to play a transition region in photochemistry, dynamics and radiation, but is still very poorly constrained observationally. Since 2006 VIRTIS on board Venus Express has been obtaining limb observations of CO fluorescent infrared emissions in a systematic manner. This study represents the scientific exploitation of this dataset and reports new information on the composition and temperature at those altitudes. This work is focused on the 4.7 μ m emission of CO as observed by VIRTIS, which contains two emission bands, the fundamental and the first hot of the main CO isotope. A specific scheme for a simultaneous retrieval of CO and temperature is proposed, based on results of a comprehensive non-LTE model of these molecular emissions. A forward model containing such non-LTE model is used at the core of an inversion scheme that consists of two steps: (i) a minimization procedure of model-data differences and (ii) a linear inversion around the solution of the first step. A thorough error analysis is presented, which shows that the retrievals of CO and temperature are very noisy but can be improved by suitable averaging of data. These averages need to be consistent with the non-LTE nature of the emissions. Unfortunately, the data binning process reduced the geographical coverage of the results. The obtained retrieval results indicate a global distribution of the CO in the Venus dayside with a maximum around the sub-solar point, and a decrease of a factor 2 towards high latitudes. Also a gradient from noon to the morning and evening sides is evident in the equator, this being smaller at high latitudes. No morning-afternoon differences in the CO concentration are observed, or are comparable to our retrieval errors. All this argues for a CO distribution controlled by dynamics in the lower thermosphere, with a dominant sub-solar to anti-solar gradient. Similar variations are found

  20. Towards detecting methanol emission in low-mass protoplanetary discs with ALMA: the role of non-LTE excitation

    Science.gov (United States)

    Parfenov, S. Yu.; Semenov, D. A.; Sobolev, A. M.; Gray, M. D.

    2016-08-01

    The understanding of organic content of protoplanetary discs is one of the main goals of the planet formation studies. As an attempt to guide the observational searches for weak lines of complex species in discs, we modelled the (sub)millimetre spectrum of gaseous methanol (CH3OH), one of the simplest organic molecules, in the representative T Tauri system. We used 1+1D disc physical model coupled to the gas-grain ALCHEMIC chemical model with and without 2D-turbulent mixing. The computed CH3OH abundances along with the CH3OH scheme of energy levels of ground and excited torsional states were used to produce model spectra obtained with the non-local thermodynamic equilibrium (non-LTE) 3D line radiative transfer code LIME. We found that the modelled non-LTE intensities of the CH3OH lines can be lower by factor of >10-100 than those calculated under assumption of LTE. Though population inversion occurs in the model calculations for many (sub)millimetre transitions, it does not lead to the strong maser amplification and noticeably high line intensities. We identify the strongest CH3OH (sub)millimetre lines that could be searched for with the Atacama Large Millimeter Array (ALMA) in nearby discs. The two best candidates are the CH3OH 50 - 40A+ (241.791 GHz) and 5-1 - 4-1E (241.767 GHz) lines, which could possibly be detected with the ˜5σ signal-to-noise ratio after ˜3 h of integration with the full ALMA array.

  1. Atomic kinetics of a neon photoionized plasma experiment at Z

    Science.gov (United States)

    Mayes, Daniel C.; Mancini, Roberto; E Bailey, James; Loisel, Guillaume; Rochau, Gregory

    2017-06-01

    We discuss an experimental effort to study the atomic kinetics in neon photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at various distances from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 30 torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma from about 3 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of collecting both time-integrated and time-gated spectra is used to collect absorption spectra. A suite of IDL programs has been developed to process the experimental data to produce transmission spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal-densities and charge state distributions, which can be compared with results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas.

  2. A computer program for fast non-LTE analysis of interstellar line spectra

    NARCIS (Netherlands)

    Tak, Floris van der; Black, John; Schoeier, Fredrik; Jansen, David; Dishoeck, Ewine van

    2007-01-01

    Abstract: The large quantity and high quality of modern radio and infrared line observations require efficient modeling techniques to infer physical and chemical parameters such as temperature, density, and molecular abundances. We present a computer program to calculate the intensities of atomic

  3. Ab initio determination of kinetics for atomic layer deposition modeling

    Science.gov (United States)

    Remmers, Elizabeth M.

    A first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.

  4. Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

    Science.gov (United States)

    Fok, Mei-Ching H.

    2011-01-01

    Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

  5. Non-LTE Luminosity and Abundance Diagnostics of Classical Novae in X-rays

    CERN Document Server

    Németh, Péter

    2013-01-01

    Classical novae are significant sources of interstellar material, especially carbon, nitrogen and oxygen. These standard candles are only behind supernovae and $\\gamma$-ray bursts as the third brightest objects in the sky, and the most probable progenitors of type Ia supernovae. After a nova outburst the system enters into the constant bolometric luminosity phase and the nova maintains a stable hydrogen burning in the surface layers of the white dwarf. As the expanding shell around the nova attenuates, progressively deeper and hotter layers become visible. At the end of the constant bolometric luminosity phase, the hottest layers are exposed and novae radiate X-rays. This work uses the static, plane-parallel model atmosphere code TLUSTY to calculate atmospheric structure and SYNSPEC to calculate synthetic X-ray spectra. It was necessary to incorporate atomic data for the highest ionization stages of elements ranging from hydrogen to iron in both programs. Atomic data on energy levels, bound-free, bound-bound ...

  6. Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

    Science.gov (United States)

    Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

    2007-01-01

    We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

  7. A non-LTE analysis of high energy density Kr plasmas on Z and NIF

    Science.gov (United States)

    Dasgupta, A.; Clark, R. W.; Ouart, N.; Giuliani, J.; Velikovich, A.; Ampleford, D. J.; Hansen, S. B.; Jennings, C.; Harvey-Thompson, A. J.; Jones, B.; Flanagan, T. M.; Bell, K. S.; Apruzese, J. P.; Fournier, K. B.; Scott, H. A.; May, M. J.; Barrios, M. A.; Colvin, J. D.; Kemp, G. E.

    2016-10-01

    Multi-keV X-ray radiation sources have a wide range of applications, from biomedical studies and research on thermonuclear fusion to materials science and astrophysics. The refurbished Z pulsed power machine at the Sandia National Laboratories produces intense multi-keV X-rays from argon Z-pinches, but for a krypton Z-pinch, the yield decreases much faster with atomic number ZA than similar sources on the National Ignition Facility (NIF) laser at the Lawrence Livermore National Laboratory. To investigate whether fundamental energy deposition differences between pulsed power and lasers could account for the yield differences, we consider the Kr plasma on the two machines. The analysis assumes the plasma not in local thermodynamic equilibrium, with a detailed coupling between the hydrodynamics, the radiation field, and the ionization physics. While for the plasma parameters of interest the details of krypton's M-shell are not crucial, both the L-shell and the K-shell must be modeled in reasonable detail, including the state-specific dielectronic recombination processes that significantly affect Kr's ionization balance and the resulting X-ray spectrum. We present a detailed description of the atomic model, provide synthetic K- and L-shell spectra, and compare these with the available experimental data from the Z-machine and from NIF to show that the K-shell yield behavior versus ZA is indeed related to the energy input characteristics. This work aims at understanding the probable causes that might explain the differences in the X-ray conversion efficiencies of several radiation sources on Z and NIF.

  8. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  9. A Non-LTE Study of Silicon Abundances in Giant Stars from the Si I Infrared Lines in the zJ-Band

    Science.gov (United States)

    Tan, Kefeng; Shi, Jianrong; Takada-Hidai, Masahide; Takeda, Yoichi; Zhao, Gang

    2016-05-01

    We investigate the feasibility of Si i infrared (IR) lines as Si abundance indicators for giant stars. We find that Si abundances obtained from the Si i IR lines based on the local thermodynamic equilibrium (LTE) analysis show large line-to-line scatter (mean value of 0.13 dex), and are higher than those from the optical lines. However, when non-LTE effects are taken into account, the line-to-line scatter reduces significantly (mean value of 0.06 dex), and the Si abundances are consistent with those from the optical lines. The typical average non-LTE correction of [Si/Fe] for our sample stars is about -0.35 dex. Our results demonstrate that the Si i IR lines could be reliable abundance indicators, provided that the non-LTE effects are properly taken into account. Based on data collected at the Subaru Telescope, which is operated by the National Astronomical Observatory of Japan; based on observations made with ESO telescopes at the La Silla Paranal Observatory under programme IDs 266.D-5655(A) and 084.D-0912(A); based on observations carried out at the National Astronomical Observatories (Xinglong, China).

  10. Time dependent non-LTE calculations of ionisation in the early universe

    CERN Document Server

    Wehrse, R; Davé, R; Dav\\'e, Romeel

    2005-01-01

    We present a new implicit numerical algorithm for the calculation of the time dependent non-Local Thermodynamic Equilibrium of a gas in an external radiation field that is accurate, fast and unconditionally stable for all spatial and temporal increments. The method is presented as a backward difference scheme in 1-D but can be readily generalised to 3-D. We apply the method for calculating the evolution of ionisation domains in a hydrogen plasma with plane-parallel Gaussian density enhancements illuminated by sources of UV radiation. We calculate the speed of propagation of ionising fronts through different ambient densities and the interaction of such ionising fronts with density enhancements. We show that for a typical UV source that may be present in the early universe, the introduction of a density enhancement of a factor ~10 above an ambient density 10^{-4} atoms/cm^3 could delay the outward propagation of an ionisation front by millions of years. Our calculations show that within the lifetime of a singl...

  11. Quantification of non-LTE contributions to OH rotational temperatures based on VLT/X-shooter, VLT/UVES, and TIMED/SABER data

    Science.gov (United States)

    Noll, Stefan; Kausch, Wolfgang; Kimeswenger, Stefan; Proxauf, Bastian; Unterguggenberger, Stefanie; Jones, Amy M.

    2016-04-01

    The hydroxyl (OH) airglow emission is very valuable for estimating atmospheric temperatures at about 87 km because it is relatively easy to measure. The usual approach is based on intensity ratios of OH lines with low rotational upper levels of a given band and the assumption of a Boltzmann distribution of the level populations consistent with the ambient temperature. However, this assumption can be unrealistic if the frequency of thermalising collisions is too low, which is most likely at the highest emission altitudes. We have investigated the amounts of possible non-LTE contributions to the measured OH rotational temperatures depending on the selected lines, band, and time of observation. For this, we used several hundred spectra from the echelle spectrograph X-shooter at the Very Large Telescope (VLT) at Cerro Paranal in Chile. These data with a very wide wavelength coverage allowed us to simultaneously measure temperatures for 25 OH bands and two O2 bands. The latter were used to obtain reference temperatures, which is possible since the radiative lifetimes of the upper states are sufficiently long for establishing full thermalisation for the populations of the different rotational levels. For a comparison of the resulting temperatures, a correction of the different emission altitudes is required. Hence, we also used CO2-based temperature and OH and O2 emission profile data from the SABER multi-channel radiometer on the TIMED satellite. The altitude-corrected OH rotational temperatures show significant non-LTE effects for higher vibrational levels of the upper state v' and especially even v'. The maximum deviations of more than 10 K were found for v' = 8. The non-LTE effects can vary within a range of a few K. The studied nocturnal variations indicate that the non-LTE contributions increase when the emission layer rises. Finally, we will also present first results for several thousand spectra taken with the VLT high-resolution optical echelle spectrograph UVES

  12. Kinetic model of the bichromatic dark trap for atoms

    Science.gov (United States)

    Krasnov, I. V.

    2017-08-01

    A kinetic model of atom confinement in a bichromatic dark trap (BDT) is developed with the goal of describing its dissipative properties. The operating principle of the deep BDT is based on using the combination of multiple bichromatic cosine-Gaussian optical beams (CGBs) for creating high-potential barriers, which is described in our previous work (Krasnov 2016 Laser Phys. 26 105501). In the indicated work, particle motion in the BDT is described in terms of classical trajectories. In the present study, particle motion is analyzed by means of the Wigner function (phase-space distribution function (DF)), which allows one to properly take into account the quantum fluctuations of optical forces. Besides, we consider an improved scheme of the BDT, where CGBs create, apart from plane potential barriers, a narrow cooling layer. We find an asymptotic solution of the Fokker-Planck equation for the DF and show that the DF of particles deeply trapped in a BDT with a cooling layer is the Tsallis distribution with the effective temperature, which can be considerably lower than in a BDT without a cooling layer. Moreover, it can be adjusted by slightly changing the CGBs’ radii. We also study the effect of particle escape from the trap due to the scattering of resonant photons and show that the particle lifetime in a BDT can exceed several tens of hours when it is limited by photon scattering.

  13. Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

    Science.gov (United States)

    Young, Mitchell. E.; Short, C. Ian

    2017-02-01

    We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color–magnitude diagram (CMD) discretization. Johnson–Cousins–Bessel U – B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe i, Ca i, and Ti i, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

  14. Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

    CERN Document Server

    Nozaki, Hiroo; Tachibana, Akitomo

    2016-01-01

    We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration, specifically the rigged quantum electrodynamics. We compute the zero surfaces of the electronic kinetic energy density, which we call the electronic interfaces, of the atoms. We find that their sizes exhibit clear periodicity and are comparable to the conventional atomic and ionic radii. We also compute the electronic stress tensor density and its divergence, tension density, of the atoms, and discuss how their electronic structures are characterized by them.

  15. Experimental evidence of the decrease of kinetic energy of hadrons in passing through atomic nuclei

    Science.gov (United States)

    Strugalski, Z.

    1985-01-01

    Hadrons with kinetic energies higher than the pion production threshold lose their kinetic energies monotonically in traversing atomic nuclei, due to the strong interactions in nuclear matter. This phenomenon is a crude analogy to the energy loss of charged particles in their passage through materials. Experimental evidence is presented.

  16. Correlation Effects in Kinetics of One-Dimensional Atomic Systems

    Directory of Open Access Journals (Sweden)

    V. D. Borman

    2013-01-01

    properties of 1D systems (such as spatial heterogeneity that is associated with strong density fluctuations, the lack of phase transitions, the presence of frozen disorder, confinement, and blocked movement of nuclear particle by its neighbours in nonequilibrium phenomena by considering the four examples. The anomalous transport in zeolite channels is considered. The mechanism of the transport may appear in carbon nanotubes and MOF structures, relaxation, mechanical properties, and stability of nonequilibrium states of free chains of metal atoms, non-Einstein atomic mobility in 1D atomic systems. Also we discuss atomic transport and separation of two-component mixture of atoms in a 1D system—a zeolite membrane with subnanometer channels. We discuss the atomic transport and separation of two-component mixture of atoms in a 1D system—zeolite membrane with subnanometer channels. These phenomena are described by the response function method for nonequilibrium systems of arbitrary density that allows us to calculate the dynamic response function and the spectrum of relaxation of density fluctuations 1D atomic system.

  17. Isotopic effects in scattering and kinetics of the atomic cascade of excited μ-p and μ-d atoms

    Science.gov (United States)

    Popov, V. P.; Pomerantsev, V. N.

    2017-02-01

    The quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb deexcitation at collisions of excited μ-p and μ-d atoms with hydrogen isotope atoms in the ground state are performed. The scattering processes are treated in a unified manner in the framework of the close-coupling approach. The basis used includes both open and closed channels corresponding to all exotic-atom states with principal quantum numbers from n =1 up to nmax=20 . The energy shifts of n s states due to electron vacuum polarization and finite nuclear size are taken into account. The kinetics of the atomic cascade of μ-p and μ-d atoms are studied in a wide range of relative target densities (φ =10-8-1 ) within the improved version of the extended cascade model, in which the results of the numerical quantum-mechanical calculations of the cross sections for quantum numbers and kinetic energies of muonic atoms that are of interest for the detailed cascade calculations, are used as input data. Initial (n ,l ,E ) distributions of muonic atoms at the instant of their formation and the target motion are taken into account explicitly in present cascade calculations. The comparison of the calculated cross sections, the kinetic-energy distributions of muonic atoms at the instant of their n p →1 s radiative transitions, as well as the absolute and relative x-ray yields for both muonic hydrogen and muonic deuterium reveals the isotopic effects, which, in principal, may be observed experimentally. The present results are mainly in very good agreement with experimental data available in the literature.

  18. NLTE4 Plasma Population Kinetics Database

    Science.gov (United States)

    SRD 159 NLTE4 Plasma Population Kinetics Database (Web database for purchase)   This database contains benchmark results for simulation of plasma population kinetics and emission spectra. The data were contributed by the participants of the 4th Non-LTE Code Comparison Workshop who have unrestricted access to the database. The only limitation for other users is in hidden labeling of the output results. Guest users can proceed to the database entry page without entering userid and password.

  19. Three-dimensional non-LTE radiative transfer computation of the Ca 8542 infrared line from a radiation-MHD simulation

    CERN Document Server

    Leenaarts, J; Hansteen, V; van der Voort, L Rouppe

    2009-01-01

    Interpretation of imagery of the solar chromosphere in the widely used \\CaIIIR infrared line is hampered by its complex, three-dimensional and non-LTE formation. Forward modelling is required to aid understanding. We use a 3D non-LTE radiative transfer code to compute synthetic \\CaIIIR images from a radiation-MHD simulation of the solar atmosphere spanning from the convection zone to the corona. We compare the simulation with observations obtained with the CRISP filter at the Swedish 1--m Solar Telescope. We find that the simulation reproduces dark patches in the blue line wing caused by Doppler shifts, brightenings in the line core caused by upward-propagating shocks and thin dark elongated structures in the line core that form the interface between upward and downward gas motion in the chromosphere. The synthetic line core is narrower than the observed one, indicating that the sun exhibits both more vigorous large-scale dynamics as well as small scale motions that are not resolved within the simulation, pre...

  20. Current Status of Atomic Spectroscopy Databases at NIST

    Science.gov (United States)

    Kramida, Alexander; Ralchenko, Yuri; Reader, Joseph

    2016-05-01

    NIST's Atomic Spectroscopy Data Center maintains several online databases on atomic spectroscopy. These databases can be accessed via the http://physics.nist.gov/PhysRefData web page. Our main database, Atomic Spectra Database (ASD), recently upgraded to v. 5.3, now contains critically evaluated data for about 250,000 spectral lines and 109,000 energy levels of almost all elements in the periodic table. This new version has added several thousand spectral lines and energy levels of Sn II, Mo V, W VIII, and Th I-III. Most of these additions contain critically evaluated transition probabilities important for astrophysics, technology, and fusion research. A new feature of ASD is providing line-ratio data for diagnostics of electron temperature and density in plasmas. Saha-Boltzmann plots have been modified by adding an experimental feature allowing the user to specify a multi-element mixture. We continue regularly updating our bibliography databases, ensuring comprehensive coverage of current literature on atomic spectra for energy levels, spectral lines, transition rates, hyperfine structure, isotope shifts, Zeeman and Stark effects. Our other popular databases, such as the Handbook of Basic Atomic Spectroscopy Data, searchable atlases of spectra of Pt-Ne and Th-Ne lamps, and non-LTE plasma-kinetics code comparisons, continue to be maintained.

  1. Complexity Reduction of Collisional-Radiative Kinetics for Atomic Plasma

    Science.gov (United States)

    2013-12-23

    tioned (e.g., for non - Maxwellian kinetics), one must be able to correctly apportion the changes in energy, e.g., to Ee and Eh (for heavy particles) and (b...or disclose the work. 14. ABSTRACT Thermal non -equilibrium processes in partially ionized plasmas can be most accurately modeled by collisional...prohibitively large, making multidimensional and unsteady simulations of non -equilibrium radiating plasma particularly challenging. In this paper, we

  2. Implementing atomic force microscopy (AFM) for studying kinetics of gold nanoparticle's growth

    DEFF Research Database (Denmark)

    Georgiev, P.; Bojinova, A.; Kostova, B.

    2013-01-01

    In a novel experimental approach Atomic Force Microscopy (AFM) was applied as a tool for studying the kinetics of gold nanoparticle growth. The gold nanoparticles were obtained by classical Turkevich citrate synthesis at two different temperatures. From the analysis of AFM images during the synth......In a novel experimental approach Atomic Force Microscopy (AFM) was applied as a tool for studying the kinetics of gold nanoparticle growth. The gold nanoparticles were obtained by classical Turkevich citrate synthesis at two different temperatures. From the analysis of AFM images during...... approach. We also compared AFM experimental data with Dynamic Light Scattering (DLS) and with Transmission Electron Microscopy (TEM) data. The experimental data from all the applied methods were fitted with two step Finke-Watzky kinetics model and the corresponding kinetics constants were obtained...

  3. Kinetic studies of the infrared-induced reaction between atomic chlorine and solid parahydrogen

    Science.gov (United States)

    Raston, Paul L.; Kettwich, Sharon C.; Anderson, David T.

    2015-04-01

    We present Fourier-transform infrared (FTIR) spectroscopic studies of the IR-induced Cl + H2(v = 1) → HCl + H reaction in a parahydrogen (pH2) matrix aimed at distinguishing between two proposed reactions mechanisms; direct-IR and vibron-mediated. The Cl atom reactants are produced via 355 nm in situ photolysis of a Cl2 doped pH2 matrix. After photolysis is complete, a long-pass IR filter in the FTIR beam is removed and we measure the ensuing IR-induced reaction kinetics using rapid scan FTIR spectroscopy. We follow both the decay of the Cl atom reactant and growth of the HCl product using the Cl spin-orbit (SO) + Q1(0) and HCl R1(0) transitions, respectively. We show the IR-induced reaction mechanism depends on the spectral profile of the IR radiation; for IR spectral profiles that have significant IR intensities between 4000 and 5000 cm-1 we observe first-order kinetics that are assigned to a vibron-mediated mechanism and for spectral profiles that have significant IR intensities that include the Cl SO + Q1(0) transition near 5094 cm-1 we observe bi-exponential kinetics that are dominated by the direct-IR mechanism at early reaction times. We can distinguish between the two mechanisms using the observed kinetics. We investigate the reaction kinetics for different FTIR optical setups, for a range of sample conditions, and start and stop the IR-induced reaction to investigate the importance of secondary H atom reactions. We also study the IR-induced reaction in Br/Cl co-doped pH2 samples and show the presence of the Br atom quenches the vibron-mediated reaction kinetics presumably because the Br-atoms serve as efficient vibron traps. This paper indicates that in a highly enriched pH2 matrix the H atoms that are produced by the IR-induced Cl atom reaction likely do not play a significant role in the measured reaction kinetics which implies these secondary H atom reactions are highly selective.

  4. Kinetic theory of (2+4)-level atom in σ+ -σ- laser fields

    Institute of Scientific and Technical Information of China (English)

    Yu Chuang; Yu De-Shui; Chen Jing-Biao

    2009-01-01

    The kinetic theory of (2+4)-level atoms in σ+ -σ- laser fields is presented.We systemically discuss friction coefficient,momentum diffusion tensor and atomic temperature based on the Fokker-Planck equation.This cooling system is much like that of a (1+3)-level atom,and the temperature is still limited to the Doppler temperature.Since this cooling system has not been investigated before,this work may be regarded as a necessary complement to the laser cooling theory.

  5. Kinetic model of II-VI(001) semiconductor surfaces : Growth rates in atomic layer epitaxy

    NARCIS (Netherlands)

    Volkmann, T; Ahr, M; Biehl, M

    2004-01-01

    We present a zinc-blende lattice gas model of II-VI(001) surfaces, which is investigated by means of kinetic Monte Carlo simulations. Anisotropic effective interactions between surface metal atoms allow for the description of, e.g., the sublimation of CdTe(001), including the reconstruction of Cd-te

  6. The kinetics of low-temperature spatial atomic layer deposition of aluminum oxide

    NARCIS (Netherlands)

    Poodt, P.W.G.; Illiberi, A.; Roozeboom, F.

    2013-01-01

    Spatial atomic layer deposition can be used as a high-throughput manufacturing technique in functional thin film deposition for applications such as flexible electronics. This, however, requires low-temperature deposition processes. We have investigated the kinetics of low-temperature (< 100 C) spat

  7. Kinetic and spectral descriptions of autoionization phenomena associated with atomic processes in plasmas

    Science.gov (United States)

    Jacobs, Verne L.

    2017-06-01

    This investigation has been devoted to the theoretical description and computer modeling of atomic processes giving rise to radiative emission in energetic electron and ion beam interactions and in laboratory plasmas. We are also interested in the effects of directed electron and ion collisions and of anisotropic electric and magnetic fields. In the kinetic-theory description, we treat excitation, de-excitation, ionization, and recombination in electron and ion encounters with partially ionized atomic systems, including the indirect contributions from processes involving autoionizing resonances. These fundamental collisional and electromagnetic interactions also provide particle and photon transport mechanisms. From the spectral perspective, the analysis of atomic radiative emission can reveal detailed information on the physical properties in the plasma environment, such as non-equilibrium electron and charge-state distributions as well as electric and magnetic field distributions. In this investigation, a reduced-density-matrix formulation is developed for the microscopic description of atomic electromagnetic interactions in the presence of environmental (collisional and radiative) relaxation and decoherence processes. Our central objective is a fundamental microscopic description of atomic electromagnetic processes, in which both bound-state and autoionization-resonance phenomena can be treated in a unified and self-consistent manner. The time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix approach are developed in a unified and self-consistent manner. This is necessary for our ultimate goal of a systematic and self-consistent treatment of non-equilibrium (possibly coherent) atomic-state kinetics and high-resolution (possibly overlapping) spectral-line shapes. We thereby propose the introduction of a generalized collisional-radiative atomic-state kinetics model based on a reduced

  8. The isotopic effects in the scattering and the kinetics of the atomic cascade

    CERN Document Server

    Popov, V P

    2016-01-01

    {\\it Ab initio} quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb de-excitation at collisions of excited $\\mu^- p$ and $\\mu^- d$ atoms with hydrogen isotope atoms in the ground state are performed. The scattering processes are treated in a unified manner in the framework of the close-coupling approach. The used basis includes both open and closed channels corresponding to all exotic atom states with principal quantum numbers from $n=1$ up to $n_{\\rm max}=20$. The energy shifts of $ns$ states due to electron vacuum polarization and finite nuclear size are taken into account. The kinetics of atomic cascade of $\\mu^- p$ and $\\mu^- d$ atoms are studied in a wide range of relative target densities ($\\varphi = 10^{-8} -1$) within the improved version of the extended cascade model. The results of the numerical quantum-mechanical calculations of the cross sections for quantum numbers and kinetic energies of muonic atoms, that ar...

  9. To acquire more detailed radiation drive by use of ``quasi-steady'' approximation in atomic kinetics

    Science.gov (United States)

    Ren, Guoli; Pei, Wenbing; Lan, Ke; Gu, Peijun; Li, Xin

    2012-10-01

    In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum- number(n-level) average atom model(AAM) in NLTE plasma description. However, the detailed experimental frequency-dependant radiative drive differs from our n-level simulated drive, which reminds us the need of a more detailed atomic kinetics description. The orbital-quantum- number(nl-level) average atom model is a natural consideration, however the nl-level in-line calculation needs much more computational resource. By distinguishing the rapid bound-bound atomic processes from the relative slow bound-free atomic processes, we found a method to build up a more detailed bound electron distribution(nl-level even nlm-level) using in-line n-level calculated plasma conditions(temperature, density, and average ionization degree). We name this method ``quasi-steady approximation'' in atomic kinetics. Using this method, we re-build the nl-level bound electron distribution (Pnl), and acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more fine frequency-denpending spectrum structure which appears only in nl-level transition with same n number(n=0) .

  10. Field ionization of free helium atoms: Correlation between the kinetic energy of ionized atoms and probability of their field ionization

    Energy Technology Data Exchange (ETDEWEB)

    Piskur, J.; Borg, L. [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria); Stupnik, A.; Leisch, M. [Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria); Ernst, W.E. [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria); Holst, B. [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)], E-mail: bodil@cantab.net

    2008-05-15

    In this paper the correlation between the kinetic energy of helium atoms and the probability of field ionization is investigated by exploiting the narrow velocity distribution of supersonic molecular beams. Field ionization measurements were carried out on supersonic helium beams at 298 K and 95 K corresponding to energies of about 65 meV and 20 meV, respectively, for the individual atoms. The field ionization was performed with a tungsten tip, radius of curvature 12 nm, kept at room temperature. The ionization probability was found to increase by about a factor 10 when the beam was cooled from 298 K to 95 K. The results presented in this paper are of importance for improving the understanding of field ionization and for the development of a new detector for helium and other molecular beams.

  11. Field ionization of free helium atoms: Correlation between the kinetic energy of ionized atoms and probability of their field ionization

    Science.gov (United States)

    Piskur, J.; Borg, L.; Stupnik, A.; Leisch, M.; Ernst, W. E.; Holst, B.

    2008-05-01

    In this paper the correlation between the kinetic energy of helium atoms and the probability of field ionization is investigated by exploiting the narrow velocity distribution of supersonic molecular beams. Field ionization measurements were carried out on supersonic helium beams at 298 K and 95 K corresponding to energies of about 65 meV and 20 meV, respectively, for the individual atoms. The field ionization was performed with a tungsten tip, radius of curvature 12 nm, kept at room temperature. The ionization probability was found to increase by about a factor 10 when the beam was cooled from 298 K to 95 K. The results presented in this paper are of importance for improving the understanding of field ionization and for the development of a new detector for helium and other molecular beams.

  12. Kinetic Energy and Angular Distributions of He and Ar Atoms Evaporating from Liquid Dodecane.

    Science.gov (United States)

    Patel, Enamul-Hasan; Williams, Mark A; Koehler, Sven P K

    2017-01-12

    We report both kinetic energy and angular distributions for He and Ar atoms evaporating from C12H26. All results were obtained by performing molecular dynamics simulations of liquid C12H26 with around 10-20 noble gas atoms dissolved in the liquid and by subsequently following the trajectories of the noble gas atoms after evaporation from the liquid. Whereas He evaporates with a kinetic energy distribution of (1.05 ± 0.03) × 2RT (corrected for the geometry used in experiments: (1.08 ± 0.03) × 2RT, experimentally obtained value: (1.14 ± 0.01) × 2RT), Ar displays a kinetic energy distribution that better matches a Maxwell-Boltzmann distribution at the temperature of the liquid ((0.99 ± 0.04) × 2RT). This behavior is also reflected in the angular distributions, which are close to a cosine distribution for Ar but slightly narrower, especially for faster atoms, in the case of He. This behavior of He is most likely due to the weak interaction potential between He and the liquid hydrocarbon.

  13. Growth kinetics and initial stage growth during plasma-enhanced Ti atomic layer deposition

    CERN Document Server

    Kim, H

    2002-01-01

    We have investigated the growth kinetics of plasma-enhanced Ti atomic layer deposition (ALD) using a quartz crystal microbalance. Ti ALD films were grown at temperatures from 20 to 200 deg. C using TiCl sub 4 as a source gas and rf plasma-produced atomic H as the reducing agent. Postdeposition ex situ chemical analyses of thin films showed that the main impurity is oxygen, mostly incorporated during the air exposure prior to analysis. The thickness per cycle, corresponding to the growth rate, was measured by quartz crystal microbalance as a function of various key growth parameters, including TiCl sub 4 and H exposure time, rf plasma power, and sample temperature. The growth rates were independent of TiCl sub 4 exposure above 1x10 sup 3 L, indicating typical ALD mode growth. The key kinetic parameters for Cl extraction reaction and TiCl sub 4 adsorption kinetics were obtained and the growth kinetics were modeled to predict the growth rates based upon these results. Also, the dependency of growth kinetics on d...

  14. Modeling the heating and atomic kinetics of a photoionized neon plasma experiment

    Science.gov (United States)

    Lockard, Tom E.

    Motivated by gas cell photoionized plasma experiments performed by our group at the Z facility of Sandia National Laboratories, we discuss in this dissertation a modeling study of the heating and ionization of the plasma for conditions characteristic of these experiments. Photoionized plasmas are non-equilibrium systems driven by a broadband x-ray radiation flux. They are commonly found in astrophysics but rarely seen in the laboratory. Several modeling tools have been employed: (1) a view-factor computer code constrained with side x-ray power and gated monochromatic image measurements of the z-pinch radiation, to model the time-history of the photon-energy resolved x-ray flux driving the photoionized plasma, (2) a Boltzmann self-consistent electron and atomic kinetics model to simulate the electron distribution function and configuration-averaged atomic kinetics, (3) a radiation-hydrodynamics code with inline non-equilibrium atomic kinetics to perform a comprehensive numerical simulation of the experiment and plasma heating, and (4) steady-state and time-dependent collisional-radiative atomic kinetics calculations with fine-structure energy level description to assess transient effects in the ionization and charge state distribution of the plasma. The results indicate that the photon-energy resolved x-ray flux impinging on the front window of the gas cell is very well approximated by a linear combination of three geometrically-diluted Planckian distributions. Knowledge of the spectral details of the x-ray drive turned out to be important for the heating and ionization of the plasma. The free electrons in the plasma thermalize quickly relative to the timescales associated with the time-history of the x-ray drive and the plasma atomic kinetics. Hence, electrons are well described by a Maxwellian energy distribution of a single temperature. This finding is important to support the application of a radiation-hydrodynamic model to simulate the experiment. It is found

  15. Kinetic modeling of primary and secondary oxygen atom fluxes at 1 AU

    Science.gov (United States)

    Balyukin, Igor; Katushkina, Olga; Alexashov, Dmitry; Izmodenov, Vladislav

    2016-07-01

    The first quantitative measurements of the interstellar heavy (oxygen and neon) neutral atoms obtained on the IBEX spacecraft were presented in Park et al. (ApJS, 2015). Qualitative analysis of these data shows that the secondary component of the interstellar oxygen atoms was also measured along with the primary interstellar atoms. This component is formed near the heliopause due to process of charge exchange of interstellar oxygen ions with hydrogen atoms and its existence in the heliosphere was previously predicted theoretically (Izmodenov et al, 1997, 1999, 2001). Quantitative analysis of fluxes of interstellar heavy neutral atoms is only possible with the help of a model which takes into account both filtration of the primary and origin of the secondary interstellar oxygen in the region of interaction of the solar wind with the local interstellar medium as well as a detailed simulation of the motion of interstellar atoms inside the heliosphere. This simulation must take into account the temporal and heliolatitudinal dependences of ionization, the process of charge exchange with the protons of the solar wind and the effect of the solar gravitational attraction. This paper presents the results of modeling interstellar oxygen and neon atoms in the heliospheric shock layer and inside the heliosphere based on a new three-dimensional kinetic-MHD model of the solar wind interaction with the local interstellar medium (Izmodenov and Alexashov, ApJS, 2015) and the comparison of this results with the data obtained on the IBEX spacecraft.

  16. Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.

    Science.gov (United States)

    Harris, Frank E

    2016-05-28

    Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

  17. Growth kinetics of indium metal atoms on Si(1 1 2) surface

    Energy Technology Data Exchange (ETDEWEB)

    Raj, Vidur; Chauhan, Amit Kumar Singh; Gupta, Govind, E-mail: govind@nplindia.org

    2015-12-15

    Graphical abstract: Controlled growth of indium atoms on Si(1 1 2) surface has been carried out systematically and the influence of substrate temperature on the kinetics is analysed under various growth conditions. Temperature induced anomalous layer-to-clusters transformation during thermal desorption has also been reported. - Highlights: • Controlled growth of indium atoms on Si(1 1 2) surface & their thermal stability. • Influence of substrate temperature on the kinetics under various growth conditions. • Temperature induced layer-to-clusters transformation during thermal desorption. - Abstract: The growth kinetics and desorption behavior of indium (In) atoms grown on high index Si(1 1 2) surface at different substrate temperatures has been studied. Auger electron spectroscopy analysis revealed that In growth at room temperature (RT) and high substrate temperature (HT) ∼250 °C follows Frank–van der Merve growth mode whereas at temperatures ≥450 °C, In growth evolves through Volmer–Weber growth mode. Thermal desorption studies of RT and 250 °C grown In/Si(1 1 2) systems show temperature induced rearrangement of In atoms over Si(1 1 2) surface leading to clusters to layer transformation. The monolayer and bilayer desorption energies for RT grown In/Si(1 1 2) system are calculated to be 2.5 eV and 1.52 eV, while for HT-250 °C the values are found to be 1.6 eV and 1.3 eV, respectively. This study demonstrates the effect of temperature on growth kinetics as well as on the multilayer/monolayer desorption pathway of In on Si(1 1 2) surface.

  18. Evidence of a significant rotational non-LTE effect in the CO2 4.3 µm PFS-MEX limb spectra

    Science.gov (United States)

    Kutepov, Alexander A.; Rezac, Ladislav; Feofilov, Artem G.

    2017-01-01

    Since January 2004, the planetary Fourier spectrometer (PFS) on board the Mars Express satellite has been recording near-infrared limb spectra of high quality up to the tangent altitudes ≈ 150 km, with potential information on density and thermal structure of the upper Martian atmosphere. We present first results of our modeling of the PFS short wavelength channel (SWC) daytime limb spectra for the altitude region above 90 km. We applied a ro-vibrational non-LTE model based on the stellar astrophysics technique of accelerated lambda iteration (ALI) to solve the multi-species and multi-level CO2 problem in the Martian atmosphere. We show that the long-standing discrepancy between observed and calculated spectra in the cores and wings of 4.3 µm region is explained by the non-thermal rotational distribution of molecules in the upper vibrational states 10011 and 10012 of the CO2 main isotope second hot (SH) bands above 90 km altitude. The redistribution of SH band intensities from band branch cores into their wings is caused (a) by intensive production of the CO2 molecules in rotational states with j > 30 due to the absorption of solar radiation in optically thin wings of 2.7 µm bands and (b) by a short radiative lifetime of excited molecules, which is insufficient at altitudes above 90 km for collisions to maintain rotation of excited molecules thermalized. Implications for developing operational algorithms for massive processing of PFS and other instrument limb observations are discussed.

  19. A coordinated X-ray and Optical Campaign of the Nearest Massive Eclipsing Binary, $\\delta$ Orionis Aa: IV. A multiwavelength, non-LTE spectroscopic analysis

    CERN Document Server

    Shenar, T; Hamann, W -R; Corcoran, M F; Moffat, A F J; Pablo, H; Richardson, N D; Waldron, W L; Huenemoerder, D P; Apellániz, J Maíz; Nichols, J S; Todt, H; Nazé, Y; Hoffman, J L; Pollock, A M T; Negueruela, I

    2015-01-01

    Eclipsing systems of massive stars allow one to explore the properties of their components in great detail. We perform a multi-wavelength, non-LTE analysis of the three components of the massive multiple system $\\delta$ Ori A, focusing on the fundamental stellar properties, stellar winds, and X-ray characteristics of the system. The primary's distance-independent parameters turn out to be characteristic for its spectral type (O9.5 II), but usage of the ${\\rm \\it Hipparcos}$ parallax yields surprisingly low values for the mass, radius, and luminosity. Consistent values follow only if $\\delta$ Ori lies at about twice the ${\\rm \\it Hipparcos}$ distance, in the vicinity of the $\\sigma$-Orionis cluster. The primary and tertiary dominate the spectrum and leave the secondary only marginally detectable. We estimate the V-band magnitude difference between primary and secondary to be $\\Delta V \\approx 2.\\!\\!^{\\rm m}8$. The inferred parameters suggest the secondary is an early B-type dwarf ($\\approx$ B1 V), while the te...

  20. A non-LTE study of neutral and singly-ionized calcium in late-type stars

    Science.gov (United States)

    Mashonkina, L.; Korn, A. J.; Przybilla, N.

    2007-01-01

    Aims:Non-local thermodynamical equilibrium (NLTE) line formation for neutral and singly-ionized calcium is considered through a range of spectral types when the Ca abundance varies from the solar value down to [Ca/H] = -5. We evaluate the influence of departures from LTE on Ca abundance determinations and inspect the possibility of using Ca I / Ca II line-strength ratios as indicators of surface gravity for extremely metal-poor stars. Methods: A comprehensive model atom for Ca I and Ca II is presented. Accurate radiative and electron collisional atomic data are incorporated. The role of inelastic collisions with hydrogen atoms in the statistical equilibrium of Ca I/II is estimated empirically from inspection of their different influences on the Ca I and Ca II lines in selected stars with well determined stellar parameters and high-quality observed spectra. Results: The dependence of NLTE effects on the atmospheric parameters is discussed. Departures from LTE significantly affect the profiles of Ca I lines over the whole range of stellar parameters being considered. However, at [Ca/H] ≥ -2, NLTE abundance correction of individual lines have a low absolute value due to the different influence of NLTE effects on line wings and the line core. At lower Ca abundances, NLTE leads to systematically depleted total absorption in the line and positive abundance corrections, exceeding +0.5 dex for Ca I λ 4226 at [Ca/H] = -4.9. In contrast, the NLTE effects strengthen the Ca II lines and lead to negative abundance corrections. NLTE corrections are small, ≤0.02 dex, for the Ca II resonance lines, and they grow in absolute value with decreasing Ca abundance for the IR lines of multiplet 3d-4p, exceeding 0.4 dex in the metal-poor models with [Fe/H] ≤ -3. As a test and first application of the Ca I/II model atom, Ca abundances are determined on the basis of plane-parallel LTE model atmospheres for the Sun, Procyon (F IV-V), and seven metal-poor stars, using high S/N and high

  1. Comparison of kinetic models for atom recombination on high-temperature reusable surface insulation

    Science.gov (United States)

    Willey, Ronald J.

    1993-01-01

    Five kinetic models are compared for their ability to predict recombination coefficients for oxygen and nitrogen atoms over high-temperature reusable surface insulation (HRSI). Four of the models are derived using Rideal-Eley or Langmuir-Hinshelwood catalytic mechanisms to describe the reaction sequence. The fifth model is an empirical expression that offers certain features unattainable through mechanistic description. The results showed that a four-parameter model, with temperature as the only variable, works best with data currently available. The model describes recombination coefficients for oxygen and nitrogen atoms for temperatures from 300 to 1800 K. Kinetic models, with atom concentrations, demonstrate the influence of atom concentration on recombination coefficients. These models can be used for the prediction of heating rates due to catalytic recombination during re-entry or aerobraking maneuvers. The work further demonstrates a requirement for more recombination experiments in the temperature ranges of 300-1000 K, and 1500-1850 K, with deliberate concentration variation to verify model requirements.

  2. Kinetic Energy Distribution of H(2p) Atoms from Dissociative Excitation of H2

    Science.gov (United States)

    Ajello, Joseph M.; Ahmed, Syed M.; Kanik, Isik; Multari, Rosalie

    1995-01-01

    The kinetic energy distribution of H(2p) atoms resulting from electron impact dissociation of H2 has been measured for the first time with uv spectroscopy. A high resolution uv spectrometer was used for the measurement of the H Lyman-alpha emission line profiles at 20 and 100 eV electron impact energies. Analysis of the deconvolved 100 eV line profile reveals the existence of a narrow line peak and a broad pedestal base. Slow H(2p) atoms with peak energy near 80 meV produce the peak profile, which is nearly independent of impact energy. The wings of H Lyman-alpha arise from dissociative excitation of a series of doubly excited Q(sub 1) and Q(sub 2) states, which define the core orbitals. The fast atom energy distribution peaks at 4 eV.

  3. Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms

    Science.gov (United States)

    Tokar, M. Z.

    2016-12-01

    Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 %-30

  4. Ultra-metal-poor Stars: Spectroscopic Determination of Stellar Atmospheric Parameters Using Iron Non-LTE Line Abundances

    Science.gov (United States)

    Ezzeddine, Rana; Frebel, Anna; Plez, Bertrand

    2017-10-01

    We present new ultra-metal-poor stars parameters with [Fe/H] up-to-date iron model atom with a new recipe for non-elastic hydrogen collision rates. We study the departures from LTE in their atmospheric parameters and show that they can grow up to ∼1.00 dex in [Fe/H], ∼150 K in {T}{eff} and ∼0.5 dex in log g toward the lowest metallicities. Accurate NLTE atmospheric stellar parameters, in particular [Fe/H] being significantly higher, are the first step to eventually providing full NLTE abundance patterns that can be compared with Population III supernova nucleosynthesis yields to derive properties of the first stars. Overall, this maximizes the potential of these likely second-generation stars to investigate the early universe and how the chemical elements were formed.

  5. A new exact quantum mechanical rovibrational kinetic energy operator for penta-atomic systems in internal coordinates

    Institute of Scientific and Technical Information of China (English)

    陈光巨; 李玉学

    1999-01-01

    The concrete molecule-fixed (MF) kinetic energy operator for penta-atomic molecules is expressed in terms of the parameterδ, the matrix element G?, and angular momentum operator (?). The applications of the operator are also discussed. Finally, a general compact form of kinetic energy operator suitable for calculating the rovibrational spectra of polyatomie molecules is presented.

  6. Visualizing the large-$Z$ scaling of the kinetic energy density of atoms

    CERN Document Server

    Cancio, Antonio C

    2016-01-01

    The scaling of neutral atoms to large $Z$, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of energies, insights can also be gained from energy densities. We visualize the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly-varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models...

  7. A Coordinated X-Ray and Optical Campaign of the Nearest Massive Eclipsing Binary, δ Orionis Aa. IV. A Multiwavelength, Non-LTE Spectroscopic Analysis

    Science.gov (United States)

    Shenar, T.; Oskinova, L.; Hamann, W.-R.; Corcoran, M. F.; Moffat, A. F. J.; Pablo, H.; Richardson, N. D.; Waldron, W. L.; Huenemoerder, D. P.; Maíz Apellániz, J.; Nichols, J. S.; Todt, H.; Nazé, Y.; Hoffman, J. L.; Pollock, A. M. T.; Negueruela, I.

    2015-08-01

    Eclipsing systems of massive stars allow one to explore the properties of their components in great detail. We perform a multi-wavelength, non-LTE analysis of the three components of the massive multiple system δ Ori A, focusing on the fundamental stellar properties, stellar winds, and X-ray characteristics of the system. The primary’s distance-independent parameters turn out to be characteristic for its spectral type (O9.5 II), but usage of the Hipparcos parallax yields surprisingly low values for the mass, radius, and luminosity. Consistent values follow only if δ Ori lies at about twice the Hipparcos distance, in the vicinity of the σ-Orionis cluster. The primary and tertiary dominate the spectrum and leave the secondary only marginally detectable. We estimate the V-band magnitude difference between primary and secondary to be {{Δ }}V≈ 2\\buildrel{{m}}\\over{.} 8. The inferred parameters suggest that the secondary is an early B-type dwarf (≈B1 V), while the tertiary is an early B-type subgiant (≈B0 IV). We find evidence for rapid turbulent velocities (˜200 km s-1) and wind inhomogeneities, partially optically thick, in the primary’s wind. The bulk of the X-ray emission likely emerges from the primary’s stellar wind ({log}{L}{{X}}/{L}{Bol}≈ -6.85), initiating close to the stellar surface at {R}0˜ 1.1 {R}*. Accounting for clumping, the mass-loss rate of the primary is found to be {log}\\dot{M}≈ -6.4 ({M}⊙ {{yr}}-1), which agrees with hydrodynamic predictions, and provides a consistent picture along the X-ray, UV, optical, and radio spectral domains.

  8. An Atomic Scale Look at the Thermodynamics and Kinetics of Mineralization

    Science.gov (United States)

    Villacampa, A.; Bartelt, M.; Orme, C.; Teng, H.; Dove, P.; De Yoreo, J.

    2001-12-01

    A common theme in biomineral growth is that biological systems use peptides and proteins to modify nucleation and growth of the inorganic phase. Developing a detailed physical picture of this process at the atomic-scale mechanisms naturally begins with an understanding of crystallization in the organic-free systems. Over the past eight years, atomic force microscopy has been used to investigate the growth of a wide variety of crystals from solution including many relevant to mineralization in biological systems such as calcium carbonate and calcium phosphate. The ability to observe growth in situ at molecular length scales using controlled solution compositions and conditions has led to significant advances in our understanding of crystal growth both in pure solutions and those containing organic additives that modify the growth morphology and kinetics. In many cases, the observed behavior has diverged significantly from that expected based on accepted atomistic models of growth. Here we use results of in situ AFM studies on calcite and brushite to illustrate aspects of our current understanding of mineralization that appear to be on a sound footing, and to highlight those areas where fundamental questions still remain unanswered. We examine three aspects of growth: step generation, step dynamics, and step kinetics. We find that analysis of the supersaturation dependence of step generation and kinetics call into question "rough step" models of growth that assume the applicability of the Gibbs-Thomson effect. We show that non-linear dependencies of step kinetics on supersturation are an immediate consequence of a "smooth step" model of growth. We use measurements of step edge fluctuations and terrace width distributions to determine the extent of step-step interactions and the pathways of mass transport at step edges. The significance of these results for understanding the role of organic modifiers will be discussed.

  9. Kinetic model of atomic and molecular emissions in laser-induced breakdown spectroscopy of organic compounds.

    Science.gov (United States)

    Ma, Qianli; Dagdigian, Paul J

    2011-07-01

    A kinetic model previously developed to predict the relative intensities of atomic emission lines in laser-induced breakdown spectroscopy has been extended to include processes related to CN and C(2) molecular emissions. Simulations with this model were performed to predict the relative excited-state populations. The results from the simulations are compared with experimentally determined excited-state populations from 1,064 nm laser irradiation of organic residues on aluminum foil. The model reasonably predicts the relative intensity of the molecular emissions. Significantly, the model reproduces the vastly different temporal profiles of the atomic and molecular emissions. The latter are found to extend to much longer times after the laser pulse, and this appears to be due to the increasing concentration of the molecules versus time. From the simulations, the important processes affecting the CN and C(2) concentrations are identified.

  10. The application of quasi-steady approximation in atomic kinetics in simulation of hohlraum radiation drive

    Science.gov (United States)

    Ren, Guoli; Pei, Wenbing; Lan, Ke; Li, Xin; Hohlraum Physics Team

    2014-10-01

    In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum-number (n-level) average atom model (AAM) in NLTE plasma description. The more sophisticated atomic kinetics description is better choice, but the in-line calculation consumes much more resource. By distinguishing the much more fast bound-bound atomic processes from the relative slow bound-free atomic processes, we found a method to built up a bound electron distribution (n-level or nl-level) using in-line n-level calculated plasma condition (such as temperature, density, average ionization degree). We name this method ``quasi-steady approximation.'' Using this method and the plasma condition calculated under n-level, we re-build the nl-level bound electron distribution (Pnl), and acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more-detailed frequency-dependant structures. Also we use this method in the benchmark gold sphere experiment, the constructed nl-level radiation drive resembles the experimental results and DCA results, while the n-level raditation does not.

  11. Kinetic Defects Induced by Melittin in Model Lipid Membranes: A Solution Atomic Force Microscopy Study.

    Science.gov (United States)

    Pan, Jianjun; Khadka, Nawal K

    2016-05-26

    Quantitative characterization of membrane defects (pores) is important for elucidating the molecular basis of many membrane-active peptides. We study kinetic defects induced by melittin in vesicular and planar lipid bilayers. Fluorescence spectroscopy measurements indicate that melittin induces time-dependent calcein leakage. Solution atomic force microscopy (AFM) is used to visualize melittin-induced membrane defects. After initial equilibration, the most probable defect radius is ∼3.8 nm in 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) bilayers. Unexpectedly, defects become larger with longer incubation, accompanied by substantial shape transformation. The initial defect radius is ∼4.7 nm in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) bilayers. Addition of 30 mol % cholesterol to DOPC bilayers suppresses defect kinetics, although the inhibitory impact is negated by longer incubation. Overall, the kinetic rate of defect development follows DLPC > DOPC > DOPC/cholesterol. Kinetic defects are also observed when anionic lipids are present. Based on the observation that defects can occupy as large as 40% of the bilayer surface, we propose a kinetic defect growth model. We also study the effect of melittin on the phase behavior of DOPC/egg-sphingomyelin/cholesterol bilayers. We find that melittin initially suppresses or eliminates liquid-ordered (Lo) domains; Lo domains gradually emerge and become the dominant species with longer incubation; and defects in phase-coexisting bilayers have a most probable radius of ∼5 nm and are exclusively localized in the liquid-disordered (Ld) phase. Our experimental data highlight that melittin-induced membrane defects are not static; conversely, spontaneous defect growth is intrinsically associated with membrane permeabilization exerted by melittin.

  12. Kinetic study of the reaction of chlorine atoms with hydroxyacetone in gas-phase

    Science.gov (United States)

    Stoeffler, Clara; Joly, Lilian; Durry, Georges; Cousin, Julien; Dumelié, Nicolas; Bruyant, Aurélien; Roth, Estelle; Chakir, Abdelkhaleq

    2013-12-01

    In this letter the kinetics of the reaction of hydroxyacetone CH3C(O)CH2OH with Cl atoms is investigated using the relative rate technique. Experiments are carried out in a 65 L multipass photoreactor in the temperature range of 281-350 K. A mid-infrared spectrometer based on a quantum cascade laser in external cavity emitting at 9.5 μm is used to analyze the reactants. The determined rate coefficient for the investigated reaction is (1.7 ± 0.3) × 10-11exp(381.5 ± 57.3/T). The results are presented and discussed in terms of precision and compared with those obtained previously. The impact of Cl atoms on the atmospheric life time of hydroxyacetone is also discussed. Developing analytical techniques to quantify this compound in the atmosphere. Several methods of measurement have been used including the technique of proton transfer mass spectrometry (PTR-MS) [2] and derivatization with a chemical agent such as dinitrophenylhydrazine (DNPH) [3,4] followed by GC/MS or HPLC analyses. The HA amount in the troposphere was found to be in the order of a few hundred parts per trillion by volume [4], Performing laboratory experiments in order to study the HA reactivity with atmospheric oxidants. The first study on the kinetic of the reaction between OH radicals and HA was made by Dagault et al. [5] whose work was performed at room temperature by flash photolysis-resonance fluorescence. The determined rate constant implies a lifetime of a few days for HA relative to oxidation by OH radicals. Orlando et al. performed mechanistic and kinetics studies of the reaction of HA with OH radicals and Cl atoms at room temperature using a relative method [6]. Products detection was performed using FTIR spectroscopy. Moreover, these authors studied the photolysis of HA to determine its quantum yield and UV absorption spectrum. These studies showed that HA is principally removed from the atmosphere by reaction with OH radicals. Kinetic studies of the reaction of OH radicals with HA as a

  13. Kinetic theory and atomic physics corrections for determination of ion velocities from charge-exchange spectroscopy

    Science.gov (United States)

    Muñoz Burgos, J. M.; Burrell, K. H.; Solomon, W. M.; Grierson, B. A.; Loch, S. D.; Ballance, C. P.; Chrystal, C.

    2013-09-01

    Charge-exchange spectroscopy is a powerful diagnostic tool for determining ion temperatures, densities and rotational velocities in tokamak plasmas. This technique depends on detailed understanding of the atomic physics processes that affect the measured apparent velocities with respect to the true ion rotational velocities. These atomic effects are mainly due to energy dependence of the charge-exchange cross-sections, and in the case of poloidal velocities, due to gyro-motion of the ion during the finite lifetime of the excited states. Accurate lifetimes are necessary for correct interpretation of measured poloidal velocities, specially for high density plasma regimes on machines such as ITER, where l-mixing effects must be taken into account. In this work, a full nl-resolved atomic collisional radiative model coupled with a full kinetic calculation that includes the effects of electric and magnetic fields on the ion gyro-motion is presented for the first time. The model directly calculates from atomic physics first principles the excited state lifetimes that are necessary to evaluate the gyro-orbit effects. It is shown that even for low density plasmas where l-mixing effects are unimportant and coronal conditions can be assumed, the nl-resolved model is necessary for an accurate description of the gyro-motion effects to determine poloidal velocities. This solution shows good agreement when compared to three QH-mode shots on DIII-D, which contain a wide range of toroidal velocities and high ion temperatures where greater atomic corrections are needed. The velocities obtained from the model are compared to experimental velocities determined from co- and counter-injection of neutral beams on DIII-D.

  14. Effective atomic numbers, electron densities and kinetic energy released in matter of vitamins for photon interaction

    Science.gov (United States)

    Shantappa, A.; Hanagodimath, S. M.

    2014-01-01

    Effective atomic numbers, electron densities of some vitamins (Retinol, Riboflavin, Niacin, Biotin, Folic acid, Cobalamin, Phylloquinone and Flavonoids) composed of C, H, O, N, Co, P and S have been calculated for total and partial photon interactions by the direct method for energy range 1 keV-100 GeV by using WinXCOM and kinetic energy released in matter (Kerma) relative to air is calculated in energy range of 1 keV-20 MeV. Change in effective atomic number and electron density with energy is calculated for all photon interactions. Variation of photon mass attenuation coefficients with energy are shown graphically only for total photon interaction. It is observed that change in mass attenuation coefficient with composition of different chemicals is very large below 100 keV and moderate between 100 keV and 10 MeV and negligible above 10 MeV. Behaviour of vitamins is almost indistinguishable except biotin and cobalamin because of large range of atomic numbers from 1(H) to 16 (S) and 1(H) to 27(Co) respectively. K a value shows a peak due to the photoelectric effect around K-absorption edge of high- Z constituent of compound for biotin and cobalamin.

  15. Kinetics of reduction of a RuO2(110) film on Ru by atomic hydrogen

    NARCIS (Netherlands)

    Ugur, D.; Storm, A.J.; Verberk, R.; Brouwer, J.C.; Sloof, W.G.

    2013-01-01

    The kinetics and the mechanism of reduction of a RuO2(110) film, grown thermally on a Ru(0001) surface, has been studied in the temperature range of 60-200 °C by using an atomic hydrogen flux of 2 × 1019 at. H m-2 s-1. The reduction kinetics is dominated by the creation of oxygen vacancies at the su

  16. Surface kinetic roughening caused by dental erosion: An atomic force microscopy study

    Science.gov (United States)

    Quartarone, Eliana; Mustarelli, Piercarlo; Poggio, Claudio; Lombardini, Marco

    2008-05-01

    Surface kinetic roughening takes place both in case of growth and erosion processes. Teeth surfaces are eroded by contact with acid drinks, such as those used to supplement mineral salts during sporting activities. Calcium-phosphate based (CPP-ACP) pastes are known to reduce the erosion process, and to favour the enamel remineralization. In this study we used atomic force microscopy (AFM) to investigate the surface roughening during dental erosion, and the mechanisms at the basis of the protection role exerted by a commercial CPP-ACP paste. We found a statistically significant difference (proughness of surfaces exposed and not exposed to the acid solutions. The treatment with the CPP-ACP paste determined a statistically significant reduction of the roughness values. By interpreting the AFM results in terms of fractal scaling concepts and continuum stochastic equations, we showed that the protection mechanism of the paste depends on the chemical properties of the acid solution.

  17. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    Energy Technology Data Exchange (ETDEWEB)

    Vos, M. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Marmitt, G. G. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Instituto de Fisica da Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, 91501-970 Porto Alegre, RS (Brazil); Finkelstein, Y. [Nuclear Research Center — Negev, Beer-Sheva 84190 (Israel); Moreh, R. [Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel)

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.

  18. Kinetic energy partition method applied to ground state helium-like atoms.

    Science.gov (United States)

    Chen, Yu-Hsin; Chao, Sheng D

    2017-03-28

    We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

  19. Atomic force microscopy study, kinetic roughening and multifractal analysis of electrodeposited silver films

    Science.gov (United States)

    Nasehnejad, M.; Gholipour Shahraki, M.; Nabiyouni, G.

    2016-12-01

    We used atomic force microscopy (AFM) to study surface morphology and kinetic roughening of Ag films. X-ray diffraction (XRD) technique is used to verify the films crystalline structure. The influence of film thickness on the kinetic roughening was investigated using AFM data and roughness calculation. It is revealed that the surface roughness increases with increasing the film thickness. The data also consist with a complex behavior which is called as anomalous scaling. Scaling laws analysis for Ag films presents two distinct dynamics including large local and scale roughness and indicates a power law dependency on the thickness of film. AFM images have been characterized by the multifractal analysis. This analysis shows that the self-similar and multifractal characteristics as well as anomalous scaling exist in the Ag film morphologies. Description of the quantitative growth and surface morphology was done by the multifractal spectra, f (α) - α . It is found that the multifractal spectrum shape is left hook-like (that is difference of height interval of the multifractal spectrum, Δf = f (αmin) - f (αmax) > 0). The results indicate that the surfaces having greater roughness give rise the wider multifractal spectrum width (Δα) and the greater Δf, thus, the nonuniformity of the height probabilities becomes larger. It indicates that the multifractality of the films becomes more pronounced at the higher thickness.

  20. Kinetic analysis of interaction between N atoms and O-covered Ru(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Kai, E-mail: kangkai@caep.cn [Center of Interface Dynamics for Sustainability, China Academy of Engineering Physics, Chengdu, Sichuan 610200 (China); Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang, Sichuan 621907 (China); Kleyn, A. W. [Center of Interface Dynamics for Sustainability, China Academy of Engineering Physics, Chengdu, Sichuan 610200 (China); FOM Institute DIFFER (Dutch Institute For Fundamental Energy Research), P.O. Box 6336, 5600 HH Eindhoven (Netherlands); Gleeson, M. A. [FOM Institute DIFFER (Dutch Institute For Fundamental Energy Research), P.O. Box 6336, 5600 HH Eindhoven (Netherlands)

    2015-10-28

    Eley-Rideal (ER) reactions involving neutral atoms heavier than hydrogen reacting with adsorbed atoms of similar mass were first observed in recent molecular beam experiments by Zaharia et al. [Phys. Rev. Lett. 113, 053201 (2014)]. Through analysis of two types of measurements, they obtained different estimations for the N–O ER reaction cross section, one of which is unexpectedly high. This was qualitatively accounted for by invoking a secondary effect whereby the presence of N adatoms on the surface acted to “shield” O adatoms from prompt recombinative desorption. We apply a rate equation model that includes two ER processes involving different adsorbed species (N–O{sub ad} and N–N{sub ad}) and an N-adsorption process to the full-beam exposure subset of the experimental data in order to study the reaction kinetics. Values for the individual reaction cross sections are derived. The measured N{sub 2} response can be well described by the model, but it is insufficient to completely describe the NO response. Modeling of different exposures is used to evaluate the qualitative picture presented by Zaharia et al.

  1. Kinetic study on hot-wire-assisted atomic layer deposition of nickel thin films

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Guangjie, E-mail: ygjhzh@dpe.mm.t.u-tokyo.ac.jp; Shimizu, Hideharu; Momose, Takeshi; Shimogaki, Yukihiro [Department of Materials Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)

    2014-01-15

    High-purity Ni films were deposited using hot-wire-assisted atomic layer deposition (HW-ALD) at deposition temperatures of 175, 250, and 350 °C. Negligible amount of nitrogen or carbon contamination was detected, even though the authors used NH{sub 2} radical as the reducing agent and nickelocene as the precursor. NH{sub 2} radicals were generated by the thermal decomposition of NH{sub 3} with the assist of HW and used to reduce the adsorbed metal growth precursors. To understand and improve the deposition process, the kinetics of HW-ALD were analyzed using a Langmuir-type model. Unlike remote-plasma-enhanced atomic layer deposition, HW-ALD does not lead to plasma-induced damage. This is a significant advantage, because the authors can supply sufficient NH{sub 2} radicals to deposit high-purity metallic films by adjusting the distance between the hot wire and the substrate. NH{sub 2} radicals have a short lifetime, and it was important to use a short distance between the radical generation site and substrate. Furthermore, the impurity content of the nickel films was independent of the deposition temperature, which is evidence of the temperature-independent nature of the NH{sub 2} radical flux and the reactivity of the NH{sub 2} radicals.

  2. Force-Mediated Kinetics of Single P-Selectin/Ligand Complexes Observed by Atomic Force Microscopy

    Science.gov (United States)

    Fritz, Jurgen; Katopodis, Andreas G.; Kolbinger, Frank; Anselmetti, Dario

    1998-10-01

    Leukocytes roll along the endothelium of postcapillary venules in response to inflammatory signals. Rolling under the hydrodynamic drag forces of blood flow is mediated by the interaction between selectins and their ligands across the leukocyte and endothelial cell surfaces. Here we present force-spectroscopy experiments on single complexes of P-selectin and P-selectin glycoprotein ligand-1 by atomic force microscopy to determine the intrinsic molecular properties of this dynamic adhesion process. By modeling intermolecular and intramolecular forces as well as the adhesion probability in atomic force microscopy experiments we gain information on rupture forces, elasticity, and kinetics of the P-selectin/P-selectin glycoprotein ligand-1 interaction. The complexes are able to withstand forces up to 165 pN and show a chain-like elasticity with a molecular spring constant of 5.3 pN nm-1 and a persistence length of 0.35 nm. The dissociation constant (off-rate) varies over three orders of magnitude from 0.02 s-1 under zero force up to 15 s-1 under external applied forces. Rupture force and lifetime of the complexes are not constant, but directly depend on the applied force per unit time, which is a product of the intrinsic molecular elasticity and the external pulling velocity. The high strength of binding combined with force-dependent rate constants and high molecular elasticity are tailored to support physiological leukocyte rolling.

  3. Advacancy-mediated atomic steps kinetics and two-dimensional negative island nucleation on ultra-flat Si(111) surface

    Science.gov (United States)

    Sitnikov, S. V.; Latyshev, A. V.; Kosolobov, S. S.

    2017-01-01

    We have investigated Si(111) surface morphology transformations during high-temperature sublimation and oxygen treatments by means of in situ ultrahigh vacuum reflection electron microscopy. By analyzing atomic steps kinetics and two-dimensional negative (vacancy) islands nucleation on ultra-flat Si(111) surface with extremely wide (up to 120 μm in size) terraces we have estimated the activation energy associated with the surface-bulk vacancy exchange processes. We show that atomic steps motion and negative islands nucleation kinetics at temperatures above 1180 °C can be described by the step-flow model of Burton, Cabrera and Frank taking into account advacancies formation. By comparing experimental results with predictions of model we conclude that the surface mass transport at temperatures above 1180 °C is governed by surface vacancies nucleation and interaction with atomic steps rather than via adatoms surface diffusion.

  4. Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory.

    Science.gov (United States)

    Shirazi, Mahdi; Elliott, Simon D

    2014-01-30

    To describe the atomic layer deposition (ALD) reactions of HfO2 from Hf(N(CH3)2)4 and H2O, a three-dimensional on-lattice kinetic Monte-Carlo model is developed. In this model, all atomistic reaction pathways in density functional theory (DFT) are implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors (steric effect), influence of remaining fragments on adsorption sites (blocking), densification of each ALD precursor, migration of each ALD precursors, and cooperation between the remaining precursors to adsorb H2O (cooperative effect). The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list are used to implement the dependencies. The validity and necessity of the proposed reaction pathways are statistically established at the mesoscale. The formation of one monolayer of precursor fragments is shown at the end of the metal pulse. Adsorption and dissociation of the H2O precursor onto that layer is described, leading to the delivery of oxygen and protons to the surface during the H2O pulse. Through these processes, the remaining precursor fragments desorb from the surface, leaving the surface with bulk-like and OH-terminated HfO2, ready for the next cycle. The migration of the low coordinated remaining precursor fragments is also proposed. This process introduces a slow reordering motion (crawling) at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD.

  5. Kinetics of Atom Transfer Radical Polymerization of Methyl Methacrylate Initiated by Cellulose Chloroacetate in BMIMCI

    Institute of Scientific and Technical Information of China (English)

    LIN Chun-xiang; ZHAN Huai-yu; LIU Ming-hua; FU Shi-yu; LUCIA Lucian

    2013-01-01

    The kinetics of atom transfer radical polymerization(ATRP) of methyl methacrylate(MMA) initiated by cellulose based macroinitator,cellulose chloroacetate,performed in ionic liquid(1-N-butyl-3-methylimidazolium chloride,BMIMCl),dimethyl sulfoxide(DMSO) and dimethyl formamide(DMF) were respectively studied in detail.The polymerizations were carried out under homogeneous conditions with CuBr as catalyst and 2,2'-bipyridine(bpy)as ligand.The dependences of the rate of polymerization on solvent,temperature,monomer/initiator ratio and catalyst/ligand ratio were presented.Plots of ln([M]0/[M]t) vs.time and molecular weight vs.conversion showed a linear dependence,indicating a constant number of propagating species throughout the polymerization as well as a negligible contribution of termination or transfer reactions.On the basis of an Arrhenius plot,the apparent energy of activation(△Eaapp) for ATRP of MMA in BMIMC1 was 16.6 kJ/mol which is much lower than that in diphenyl ether.

  6. Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction.

    Science.gov (United States)

    Coutinho, Nayara D; Silva, Valter H C; de Oliveira, Heibbe C B; Camargo, Ademir J; Mundim, Kleber C; Aquilanti, Vincenzo

    2015-05-07

    The OH + HBr → H2O + Br reaction, prototypical of halogen-atom liberating processes relevant to mechanisms for atmospheric ozone destruction, attracted frequent attention of experimental chemical kinetics: the nature of the unusual reactivity drop from low to high temperatures eluded a variety of theoretical efforts, ranking this one among the most studied four-atom reactions. Here, inspired by oriented molecular-beams experiments, we develop a first-principles stereodynamical approach. Thermalized sets of trajectories, evolving on a multidimensional potential energy surface quantum mechanically generated on-the-fly, provide a map of most visited regions at each temperature. Visualizations of rearrangements of bonds along trajectories and of the role of specific angles of reactants' mutual approach elucidate the mechanistic change from the low kinetic energy regime (where incident reactants reorient to find the propitious alignment leading to reaction) to high temperature (where speed hinders adjustment of directionality and roaming delays reactivity).

  7. Kinetic-Energy Distribution of D(2p) Atoms from Analysis of the D Lyman-Alpha Line Profile

    Science.gov (United States)

    Ciocca, M.; Ajello, Joseph M.; Liu, Xianming; Maki, Justin

    1997-01-01

    The kinetic-energy distribution of D(2p) atoms resulting from electron-impact dissociation of D2 has been measured. A high-resolution vacuum ultraviolet spectrometer was employed for the first measurement of the D Lyman-alpha (D L(alpha)) emission line profiles at 20- and 100-eV excitation energies. Analysis of the deconvoluted line profile of D L(alpha) at 100 eV reveals the existence of a narrow line central peak of 29+/-2 mA full width at half maximum and a broad pedestal wing structure about 190 mA wide. The wings of the line can be used to determine the fast atom distribution. The wings of D L(alpha) arise from dissociative excitation of a series of doubly excited states that cross the Franck-Condon region between 23 and 40 eV. The fast atom distribution at 100-eV electron impact energy spans the energy range from 1 to 10 eV with a peak value near 6 eV. Slow D(2p) atoms characterized by a distribution function with peak energy near 100 meV produce the central peak profile, which is nearly independent of the impact energy. The deconvoluted line profiles of the central peak at 20 eV for dissociative excitation of D2 and H2 are fitted with an analytical function for use in calibration of space flight instrumentation equipped with a D/H absorption cell. The kinetic-energy and line profile results are compared to similar measurements for H2. The absolute cross sections for the line center (slow atoms) and wings (fast atoms) and total emission line profile were measured from threshold to 400 eV. Analytical model coefficients are given for the energy dependence of the measured slow atom cross section.

  8. Comparisons of selected methods for the determination of kinetic parameters from electrothermal atomic absorption data

    Science.gov (United States)

    Fonseca, Rodney W.; Pfefferkorn, Lisa L.; Holcombe, James A.

    1994-12-01

    Three of the methods available for the determination of kinetic parameters for atom formation in ETAAS were compared. In the approach of mcnally and holcombe [ Anal. Chem. 59, 1015 (1987)], Arrhenius-type plots are used to extract activation energy values while an approximation of the order of release is obtained by studying the alignment of the absorption maxima at increasing analyte concentrations. In the method of rojas and olivares [ Spectrochim. Acta47B, 387 (1992)], plots are prepared for different orders of release, with the correct order yielding a longer linear region from whose slope the activation energy is calculated. The method of yan et al. [ Spectrochim. Acta48B, 605 (1993)] uses a single absorption profile for the calculations. Activation energy and the order of release are obtained from the slope and intercept, respectively, on their graph. All three methods assume linear heating rate, constant activation energies, and furnace isothermality. The methods were tested with the same experimental data sets for Cu, Au and Ni using a spatially isothermal cuvette. Since intensive mathematical treatments commonly have deleterious effects on the uncertainty of the final result, the methods were compared using both the original data and a smoothed version of it. In general, the three methods yielded comparable results for the metals studied. However, choosing the most linear plot to determine the correct order of release when using Rojas and Olivares' method was sometimes subjective, and McNally and Holcombe's method provided only estimates for the orders of release that were neither zero nor unity.

  9. Atomic scale analysis of phase formation and diffusion kinetics in Ag/Al multilayer thin films

    Science.gov (United States)

    Aboulfadl, Hisham; Gallino, Isabella; Busch, Ralf; Mücklich, Frank

    2016-11-01

    Thin films generally exhibit unusual kinetics leading to chemical reactions far from equilibrium conditions. Binary metallic multilayer thin films with miscible elements show some similar behaviors with respect to interdiffusion and phase formation mechanisms. Interfacial density, lattice defects, internal stresses, layer morphologies and deposition conditions strongly control the mass transport between the individual layers. In the present work, Ag/Al multilayer thin films are used as a simple model system, in which the effects of the sputtering power and the bilayer period thickness on the interdiffusion and film reactions are investigated. Multilayers deposited by DC magnetron sputtering undergo calorimetric and microstructural analyses. In particular, atom probe tomography is extensively used to provide quantitative information on concentration gradients, grain boundary segregations, and reaction mechanisms. The magnitude of interdiffusion was found to be inversely proportional to the period thickness for the films deposited under the same conditions, and was reduced using low sputtering power. Both the local segregation at grain boundaries as well as pronounced non-equilibrium supersaturation effects play crucial roles during the early stages of the film reactions. For multilayers with small periods of 10 nm supersaturation of the Al layers with Ag precedes the polymorphic nucleation and growth of the hcp γ-Ag2Al phase. In larger periods the γ phase formation is triggered at junctions between grain boundaries and layers interfaces, where the pathway to heterogeneous nucleation is local supersaturation. Other Ag-rich phases also form as intermediate phases due to asymmetric diffusion rates of parent phases in the γ phase during annealing.

  10. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  11. Influence of atomic kinetics in the simulation of plasma microscopic properties and thermal instabilities for radiative bow shock experiments

    Science.gov (United States)

    Espinosa, G.; Rodríguez, R.; Gil, J. M.; Suzuki-Vidal, F.; Lebedev, S. V.; Ciardi, A.; Rubiano, J. G.; Martel, P.

    2017-03-01

    Numerical simulations of laboratory astrophysics experiments on plasma flows require plasma microscopic properties that are obtained by means of an atomic kinetic model. This fact implies a careful choice of the most suitable model for the experiment under analysis. Otherwise, the calculations could lead to inaccurate results and inappropriate conclusions. First, a study of the validity of the local thermodynamic equilibrium in the calculation of the average ionization, mean radiative properties, and cooling times of argon plasmas in a range of plasma conditions of interest in laboratory astrophysics experiments on radiative shocks is performed in this work. In the second part, we have made an analysis of the influence of the atomic kinetic model used to calculate plasma microscopic properties of experiments carried out on magpie on radiative bow shocks propagating in argon. The models considered were developed assuming both local and nonlocal thermodynamic equilibrium and, for the latter situation, we have considered in the kinetic model different effects such as external radiation field and plasma mixture. The microscopic properties studied were the average ionization, the charge state distributions, the monochromatic opacities and emissivities, the Planck mean opacity, and the radiative power loss. The microscopic study was made as a postprocess of a radiative-hydrodynamic simulation of the experiment. We have also performed a theoretical analysis of the influence of these atomic kinetic models in the criteria for the onset possibility of thermal instabilities due to radiative cooling in those experiments in which small structures were experimentally observed in the bow shock that could be due to this kind of instability.

  12. Kinetics of the reaction of F atoms with Osub>2sub> and UV spectrum of FOsub>2sub> radicals in the gas phase at 295 K

    DEFF Research Database (Denmark)

    Ellermann, T.; Sehested, J.; Nielsen, O.J.

    1994-01-01

    The ultraviolet absorption spectrum of FO2 radicals and the kinetics of the reaction of F atoms with O2 have been studied in the gas phase at 295 K using pulse radiolysis combined with kinetic UV spectroscopy. At 230 nm, sigma(FO2) = (5.08 +/- 0.70) X 10(-18) cm2 molecule-1. The kinetics of the r......The ultraviolet absorption spectrum of FO2 radicals and the kinetics of the reaction of F atoms with O2 have been studied in the gas phase at 295 K using pulse radiolysis combined with kinetic UV spectroscopy. At 230 nm, sigma(FO2) = (5.08 +/- 0.70) X 10(-18) cm2 molecule-1. The kinetics...

  13. Incipient manifestation of the shell structure of atoms within the WDA model for the exchange and kinetic energy density functionals

    Science.gov (United States)

    Glossman, M. D.; Balbás, L. C.; Alonso, J. A.

    1995-07-01

    The radial electron density obtained for all the atoms of the main groups of the Periodic Table through the solution of the Euler equation associated with the nonlocal weighted density approximation (WDA) for the exchange and kinetic energy density functionals shows an incipient shell structure which is absent in other calculations using kinetic energy functionals based on the electronic density. The WDA radial density reveals two local maxima and the position of the first maximum correlates with the position of the maximum for the 1s orbital in the Hartree-Fock approximation. The cusp condition at the nucleus is fulfilled accurately. Also we study the density-based electron localization function (DELF) as a complementary procedure for the visualization of shells.

  14. Surface structure and surface kinetics of InN grown by plasma-assisted atomic layer epitaxy: A HREELS study

    Energy Technology Data Exchange (ETDEWEB)

    Acharya, Ananta R., E-mail: aacharya@georgiasouthern.edu, E-mail: anantaach@gmail.com [Department of Physics, Georgia Southern University, Statesboro, Georgia 30460 (United States); Thoms, Brian D. [Department of Physics and Astronomy, Georgia State University, Atlanta, Georgia 30303 (United States); Nepal, Neeraj [American Association for Engineering Education, 1818 N Street NW, Washington, DC 20034 (United States); Eddy, Charles R. [Electronics Science and Technology Division, U.S. Naval Research Laboratory, 4555 Overlook Avenue SW, Washington, DC 20375 (United States)

    2015-03-15

    The surface bonding configuration and kinetics of hydrogen desorption from InN grown by plasma-assisted atomic layer epitaxy have been investigated. High resolution electron energy loss spectra exhibited loss peaks assigned to a Fuchs–Kliewer surface phonon, N-N and N-H surface species. The surface N-N vibrations are attributed to surface defects. The observation of N-H but no In-H surface species suggested N-terminated InN. Isothermal desorption data were best fit by the first-order desorption kinetics with an activation energy of (0.88 ± 0.06) eV and pre-exponential factor of (1.5 ± 0.5) × 10{sup 5 }s{sup −1}.

  15. Ab initio Kinetics of Methylamine Radical Thermal Decomposition and H-abstraction from Monomethylhydrazine by H Atom

    Science.gov (United States)

    2014-08-01

    of Mechanical and Aerospace Engineering , Princeton University, Princeton, New Jersey 08544 Abstract Methylamine radicals (CH3NH) and amino...kcal/mol, forming CH2=NH (R4). The N―H bond fission reaction in the CH3NH radical that leads to the triplet 3CH3N radical and H atom is endothermic by...elimination from the CH3NH radical is endothermic by 13.24 kcal mol-1 (R6), but its energy barrier is quite high, 99.62 kcal mol-1, and is not kinetically

  16. Galerkin method for unsplit 3-D Dirac equation using atomically$/$kinetically balanced B-spline basis

    CERN Document Server

    Fillion-Gourdeau, F; Bandrauk, A D

    2015-01-01

    A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron-molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic balanced basis, which allows for an efficient and accurate determination of the Dirac spectrum and eigenfunctions. B-spline basis functions are used to obtain high accuracy. This numerical method is used to compute the energy spectrum of the two-center problem and then the evolution of eigenstate wavefunctions in an external electromagnetic field.

  17. Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis

    Energy Technology Data Exchange (ETDEWEB)

    Fillion-Gourdeau, F., E-mail: filliong@CRM.UMontreal.ca [Université du Québec, INRS – Énergie, Matériaux et Télécommunications, Varennes, J3X 1S2 (Canada); Centre de Recherches Mathématiques, Université de Montréal, Montréal, H3T 1J4 (Canada); Lorin, E., E-mail: elorin@math.carleton.ca [School of Mathematics and Statistics, Carleton University, Ottawa, K1S 5B6 (Canada); Centre de Recherches Mathématiques, Université de Montréal, Montréal, H3T 1J4 (Canada); Bandrauk, A.D., E-mail: andre.bandrauk@usherbrooke.ca [Laboratoire de Chimie Théorique, Faculté des Sciences, Université de Sherbrooke, Sherbrooke, J1K 2R1 (Canada); Centre de Recherches Mathématiques, Université de Montréal, Montréal, H3T 1J4 (Canada)

    2016-02-15

    A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron–molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic balanced basis, which allows for an efficient and accurate determination of the Dirac spectrum and eigenfunctions. B-spline basis functions are used to obtain high accuracy. This numerical method is used to compute the energy spectrum of the two-center problem and then the evolution of eigenstate wavefunctions in an external electromagnetic field.

  18. In Situ Atomic Scale Visualization Of Surface Kinetics Driven Dynamics Of Oxide Growth On A Ni–Cr Surface

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Langli; Zou, Lianfeng; Schreiber, Daniel K.; Olszta, Matthew J.; Baer, Donald R.; Bruemmer, Stephen M.; Zhou, Guangwen; Wang, Chong M.

    2016-01-20

    We report in situ atomic-scale visualization of the dynamical three-dimensional (3D) growth of NiO during initial oxidation of Ni-10at%Cr using environmental transmission electron microscopy (ETEM). Despite the thermodynamic preference for Cr2O3 formation, cubic NiO oxides nucleated and grew epitaxially as the dominating oxide phase on the Ni-Cr (100) surface during initial oxidation. The growth of NiO islands proceeds through step-by-step adatom mechanism in 3D, which is sustained by surface diffusion of Ni and O atoms. Although the shapes of oxide islands are controlled by strain energy between oxide and alloy substrate, local surface kinetic variations can lead to the change of surface planes of oxide islands. These results demonstrate that surface diffusion dominates initial oxidation of Ni-Cr in these test conditions.

  19. Adsorption kinetics of surfactants at liquid-solid and liquid-vapor interfaces from atomic-scale simulations

    Science.gov (United States)

    Iskrenova, Eugeniya K.; Patnaik, Soumya S.

    2012-02-01

    Nucleate pool boiling of pure liquid is a complex process involving different size- and time-scale phenomena. The appearance of the first nanobubble in the liquid at the bottom of a hot pan, the detachment of the bubble from the solid surface, its subsequent coalescence with other bubbles, all represent complex multiscale phenomena. Surfactants added to water increase the complexity of the process by contributing to the dynamic surface tension at the liquid-vapor and liquid-solid interfaces and thus affecting the heat and mass transfer at those interfaces. We apply molecular dynamics simulations to study the adsorption kinetics of anionic, cationic, and non-ionic surfactants at liquid/solid and liquid/vapor interfaces. The all-atom vs. united-atom approaches for the solid and surfactants are surveyed in view of their applicability at near boiling temperatures and a range of model water potentials is assessed for reproducing the thermal properties of water at boiling conditions.

  20. Thermodynamics and kinetic behaviors of thickness-dependent crystallization in high-k thin films deposited by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Nie, Xianglong; Ma, Fei; Ma, Dayan, E-mail: madayan@mail.xjtu.edu.cn [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China); Xu, Kewei [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an, Shaanxi 710049, People' s Republic of China and Department of Physics and Opt-electronic Engineering, Xi' an University of Arts and Science, Xi' an, Shaanxi 710049 (China)

    2015-01-15

    Atomic layer deposition is adopted to prepare HfO{sub 2} and Al{sub 2}O{sub 3} high-k thin films. The HfO{sub 2} thin films are amorphous at the initial growth stage, but become crystallized when the film thickness (h) exceeds a critical value (h{sub critical}{sup *}). This phase transition from amorphous to crystalline is enhanced at higher temperatures and is discussed, taking into account the effect of kinetic energy. At lower temperatures, the amorphous state can be maintained even when h>h{sub critical}{sup *} owing to the small number of activated atoms. However, the number of activated atoms increases with the temperature, allowing crystallization to occur even in films with smaller thickness. The Al{sub 2}O{sub 3} thin films, on the other hand, maintain their amorphous state independent of the film thickness and temperature owing to the limited number of activated atoms. A thermodynamic model is proposed to describe the thickness-dependent phase transition.

  1. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by (3)O2; Implications for Combustion Modeling and Simulation.

    Science.gov (United States)

    Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

    2017-03-09

    Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

  2. Atomic collision processes for modelling cool star spectra

    Science.gov (United States)

    Barklem, Paul

    2015-05-01

    The abundances of chemical elements in cool stars are very important in many problems in modern astrophysics. They provide unique insight into the chemical and dynamical evolution of the Galaxy, stellar processes such as mixing and gravitational settling, the Sun and its place in the Galaxy, and planet formation, to name a just few examples. Modern telescopes and spectrographs measure stellar spectral lines with precision of order 1 per cent, and planned surveys will provide such spectra for millions of stars. However, systematic errors in the interpretation of observed spectral lines leads to abundances with uncertainties greater than 20 per cent. Greater precision in the interpreted abundances should reasonably be expected to lead to significant discoveries, and improvements in atomic data used in stellar atmosphere models play a key role in achieving such advances in precision. In particular, departures from the classical assumption of local thermodynamic equilibrium (LTE) represent a significant uncertainty in the modelling of stellar spectra and thus derived chemical abundances. Non-LTE modelling requires large amounts of radiative and collisional data for the atomic species of interest. I will focus on inelastic collision processes due to electron and hydrogen atom impacts, the important perturbers in cool stars, and the progress that has been made. I will discuss the impact on non-LTE modelling, and what the modelling tells us about the types of collision processes that are important and the accuracy required. More specifically, processes of fundamentally quantum mechanical nature such as spin-changing collisions and charge transfer have been found to be very important in the non-LTE modelling of spectral lines of lithium, oxygen, sodium and magnesium.

  3. Kinetic Studies of Atom Transfer Radical Polymerisations of Styrene and Chloromethylstyrene with Poly(3-hexyl thiophene Macroinitiator

    Directory of Open Access Journals (Sweden)

    Nattawoot Rattanathamwat

    2015-01-01

    Full Text Available Poly(3-hexyl thiophene-b-poly(styrene-co-chloromethylstyrene copolymers, to be used as a prepolymer for preparing donor-acceptor block copolymers for organic solar cells, have been synthesised by reacting P3HT macroinitiators with styrene and chloromethylstyrene via three types of atom transfer radical polymerisation (ATRP systems, which are (1 a normal ATRP, (2 activators generated by electron transfer (AGET, and (3 a simultaneous reverse and normal initiation (SR&NI. The kinetics of these ATRP systems were studied as a function of monomers to the macroinitiator molar ratio. It was found that all of the three types of ATRP systems led to first order kinetics with respect to monomers. The highest rate constant (k of 3.4 × 10−3 s−1 was obtained from the SR&NI ATRP system. The molecular weights of the product determined by the GPC were lower than were the theoretical values. The result was discussed in light of the chain transfer reaction to the poly(chloromethylstyrene repeating units. Morphology of the synthesized block copolymers, examined by an atomic force microscopy (AFM, were also compared and discussed.

  4. Irradiation deformation near different atomic grain boundaries in α-Zr: An investigation of thermodynamics and kinetics of point defects

    Science.gov (United States)

    Arjhangmehr, A.; Feghhi, S. A. H.

    2016-03-01

    Understanding radiation performance of nanocrystalline Zr-based alloys is essential to develop internal components and external cladding materials with self-healing capabilities for longer and safer life cycles in harsh reactor environments. However, the precise role of interfaces in modifying defect production and evolution in α-Zr is not yet determined. Using atomistic simulation methods, we investigate the influence of different atomic grain boundaries (GBs) in thermodynamic and kinetic properties of defects on short timescales. We observe that the sink efficiency and sink strength of interfaces vary significantly with the boundary structures, with a preference to absorb interstitials (vacancies) when the GBs are semi-parallel (semi-perpendicular) relative to the basal planes. Further, we identify three distinct primary cascade geometries, and find that the residual defect clustering in grain interiors depends on how the atomic GBs modify the spatial distribution of defects within the crystal structure. Finally, we explain and discuss the dynamic results in terms of energetic and kinetic behaviors of defects near the pristine and damaged boundaries. Eventually, these will provide a microscopic reference for further improving the radiation response of Zr by using fine grains or by introducing a high density of dispersoids in material metallurgy.

  5. Barrierless growth of precursor-free, ultrafast laser-fragmented noble metal nanoparticles by colloidal atom clusters - A kinetic in situ study.

    Science.gov (United States)

    Jendrzej, Sandra; Gökce, Bilal; Amendola, Vincenzo; Barcikowski, Stephan

    2016-02-01

    Unintended post-synthesis growth of noble metal colloids caused by excess amounts of reactants or highly reactive atom clusters represents a fundamental problem in colloidal chemistry, affecting product stability or purity. Hence, quantified kinetics could allow defining nanoparticle size determination in dependence of the time. Here, we investigate in situ the growth kinetics of ps pulsed laser-fragmented platinum nanoparticles in presence of naked atom clusters in water without any influence of reducing agents or surfactants. The nanoparticle growth is investigated for platinum covering a time scale of minutes to 50days after nanoparticle generation, it is also supplemented by results obtained from gold and palladium. Since a minimum atom cluster concentration is exceeded, a significant growth is determined by time resolved UV/Vis spectroscopy, analytical disc centrifugation, zeta potential measurement and transmission electron microscopy. We suggest a decrease of atom cluster concentration over time, since nanoparticles grow at the expense of atom clusters. The growth mechanism during early phase (<1day) of laser-synthesized colloid is kinetically modeled by rapid barrierless coalescence. The prolonged slow nanoparticle growth is kinetically modeled by a combination of coalescence and Lifshitz-Slyozov-Wagner kinetic for Ostwald ripening, validated experimentally by the temperature dependence of Pt nanoparticle size and growth quenching by Iodide anions.

  6. State-to-state kinetics and transport properties of electronically excited N and O atoms

    Science.gov (United States)

    Istomin, V. A.; Kustova, E. V.

    2016-11-01

    A theoretical model of transport properties in electronically excited atomic gases in the state-to-state approach is developed. Different models for the collision diameters of atoms in excited states are discussed, and it is shown that the Slater-like models can be applied for the state-resolved transport coefficient calculations. The influence of collision diameters of N and O atoms with electronic degrees of freedom on the transport properties is evaluated. Different distributions on the electronic energy are considered for the calculation of transport coefficients. For the Boltzmann-like distributions at temperatures greater than 15000 K, an important effect of electronic excitation on the thermal conductivity and viscosity coefficients is found; the coefficients decrease significantly when many electronic states are taken into account. It is shown that under hypersonic reentry conditions the impact of collision diameters on the transport properties is not really important since the populations of high levels behind the shock waves are low.

  7. Reactions of atomic cations with methane: gas phase room-temperature kinetics and periodicities in reactivity.

    Science.gov (United States)

    Shayesteh, Alireza; Lavrov, Vitali V; Koyanagi, Gregory K; Bohme, Diethard K

    2009-05-14

    Reactions of methane have been measured with 59 atomic metal cations at room temperature in helium bath gas at 0.35 Torr using an inductively-coupled plasma/selected-ion flow tube (ICP/SIFT) tandem mass spectrometer. The atomic cations were produced at approximately 5500 K in an ICP source and allowed to decay radiatively and to thermalize by collisions with argon and helium atoms prior to reaction. Rate coefficients and product distributions are reported for the reactions of fourth-row atomic cations from K(+) to Se(+), of fifth-row atomic cations from Rb(+) to Te(+) (excluding Tc(+)), of sixth-row atomic cations from Cs(+) to Bi(+), and of the lanthanide cations from La(+) to Lu(+) (excluding Pm(+)). Two primary reaction channels were observed: C-H bond insertion with elimination of H(2), and CH(4) addition. The bimolecular H(2) elimination was observed in the reactions of CH(4) with As(+), Nb(+), and some sixth-row metal cations, i.e., Ta(+), W(+), Os(+), Ir(+), Pt(+); secondary and higher-order H(2) elimination was observed exclusively for Ta(+), W(+), and Ir(+) ions. All other transition-metal cations except Mn(+) and Re(+) were observed to react with CH(4) exclusively by addition, and up to two methane molecules were observed to add sequentially to most transition-metal ions. CH(4) addition was also observed for Ge(+), Se(+), La(+), Ce(+), and Gd(+) ions, while the other main-group and lanthanide cations did not react measurably with methane.

  8. Temperature effects on the atomic structure and kinetics in single crystal electrochemistry

    Science.gov (United States)

    Gründer, Yvonne; Markovic, Nenad M.; Thompson, Paul; Lucas, Christopher A.

    2015-01-01

    The influence of temperature on the atomic structure at the electrochemical interface has been studied using in-situ surface x-ray scattering (SXS) during the formation of metal monolayers on a Au(111) electrode. For the surface reconstruction of Au(111), higher temperatures increase the mobility of surface atoms in the unreconstructed phase which then determines the surface ordering during the formation of the reconstruction. For the underpotential deposition (UPD) systems, the surface diffusion of the depositing metal adatoms is significantly reduced at low temperatures which results in the frustration of ordered structures in the case of Cu UPD, occurring on a Br-modified surface, and in the formation of a disordered Ag monolayer during Ag UPD. The results indicate that temperature changes affect the mass transport and diffusion of metal adatoms on the electrode surface. This demonstrates the importance of including temperature as a variable in studying surface structure and reactions at the electrochemical interface.

  9. Dynamics of atomic kinetics in a pulsed positive-column discharge at 100 Pa

    Science.gov (United States)

    Franek, J. B.; Nogami, S. H.; Koepke, M. E.; Demidov, V. I.; Barnat, E. V.

    2017-01-01

    Temporal measurements of the electron density, metastable-atom density, and reduced electric field demonstrate that four orders of magnitude variation in the dynamic range of the electron-atom collision-induced excitation rates takes place during the 2.0 kV height, 40 µs duration repeating pulse applied to a 100 Pa (1 Torr), argon positive column in a hollow-cathode discharge. Correlation between metastable-atom density and emission-line ratio is demonstrated to be sufficiently reliable to infer one quantity based on the measurement of the other quantity during the Initiation, Transient, and Post-Transient spectroscopic stages of the pulse. Observed emission-line ratio and the predicted emission-line ratio are in quantitative agreement with each other in the Transient and Post-Transient stages of the discharge and are in qualitative agreement with each other in the Initiation stage of the discharge. Reasonable assumptions regarding the interpretation of the electron energy probability function (EEPF), as it starts off being Druyvesteyn and becomes more Maxwellian later with the increasing electron density, is key to interpreting the correlation and explaining the temporal behavior of the emission-line ratio in all stages of the discharge.

  10. Electrodeposition of a Pt monolayer film: using kinetic limitations for atomic layer epitaxy.

    Science.gov (United States)

    Brimaud, Sylvain; Behm, R Jürgen

    2013-08-14

    A new and facile one-step method to prepare a smooth Pt monolayer film on a metallic substrate in the absence of underpotential deposition-type stabilizations is presented as a general approach and applied to the growth of Pt monolayer films on Au. The strongly modified electronic properties of these films were demonstrated by in situ IR spectroscopy at the electrified solid-liquid interface with adsorbed carbon monoxide serving as a probe molecule. The Pt monolayer on Au is kinetically stabilized by adsorbed CO, inhibiting further Pt deposition in higher layers.

  11. Electrical and mechanical controlling of the kinetic and magnetic properties of hydrogen atoms on free-standing silicene

    Science.gov (United States)

    Podsiadły-Paszkowska, Agata; Krawiec, Mariusz

    2016-07-01

    Effects of strain, charge doping and external electric field on kinetic and magnetic properties of hydrogen atoms on a free-standing silicene layer are investigated by first-principles density functional theory. It was found that the charge doping and strain are the most effective ways of changing the hydrogen-silicene binding energy, but they can only raise its value. The perpendicular external electric field can also lower it albeit in a narrower range. The strain has also the strongest impact on diffusion processes, and the diffusion barrier can be modified up to 50% of its unstrained value. The adsorption of hydrogen atoms results in a locally antiferromagnetic ground state with the effective exchange constant of approximately 1 eV. The system can easily be driven into a nonmagnetic phase by the charge doping and strain. The obtained results are very promising in view of the silicene functionalization and potential applications of silicene in fields of modern nanoelectronics and spintronics.

  12. Kinetics of interlayer ion migration in non-swelling clays: An atomic-scale study

    Science.gov (United States)

    Lammers, L. N.; Kolluri, K.

    2015-12-01

    Clay-rich geologic repositories serve as hosts for fossil methane reserves and as traps for contaminant radionuclides and sequestered CO2. Despite the abundance of non-swelling clay minerals in sedimentary formations, the mechanisms of ion exchange and mass transport mediated by these minerals are not well understood. Ion exchange kinetics in collapsed clays are characterized by a long tail of slow exchange, which suggests that interlayer ions can exchange with the bulk solution. Recent High-Resolution TEM evidence suggests that Cs+ ion exchange K+ in collapsed interlayers leads to interstratified structures, where entire interlayers are completely exchanged while others remain pristine [Okamura T et al., (2005) Microscopy 6365-72]. This phenomenon could be explained by kinetic feedbacks arising when a larger ion substitutes for a smaller one, although the details of this exchange mechanism are currently unknown. We investigated the kinetics and mechanisms of interlayer cation migration in illite (K0.7Al2[Al0.7Si3.3O10](OH)2) using molecular simulations. A Monte Carlo scheme was used to distribute interlayer K ions, and these ions were found to prefer sites neighboring two or more Al3+ substitutions in the tetrahedral sheets. Interlayer K+ ion migration between stable ditrigonal cavity sites was observed directly in molecular dynamics simulations performed at temperatures ranging from 500 K to 900 K and at constant volume. The Climbing Image Nudged Elastic Band method was used to determine the activation energy barrier on 660 K+ ion migration paths. Interlayer ions were observed to migrate between stable lattice sites with migration barriers of 2.35 ± 1.06 eV. Only about 20% of this variation is statistically explained by the distribution of charge deficit sites in the layer caused by Al3+ substitution for Si4+. Remarkably, we find that migration barriers decrease as we increase interlayer spacing. These results suggest that frayed edge sites - local regions with

  13. Newtonian kinetic isotope effects. Observation, prediction, and origin of heavy-atom dynamic isotope effects.

    Science.gov (United States)

    Kelly, Kelmara K; Hirschi, Jennifer S; Singleton, Daniel A

    2009-06-24

    Intramolecular (13)C kinetic isotope effects were determined for the dimerization of cyclopentadiene. Substantial isotope effects were observed in three positions, despite the C(2) symmetry of the cycloaddition transition state and the absence of dynamical bottlenecks after this transition state. The observed isotope effects were predicted well from trajectory studies by extrapolating the outcomes of trajectories incorporating superheavy isotopes of carbon, ranging from (20)C to (140)C. Trajectory studies suggest that the isotope effects are unrelated to zero-point energy or the geometrical and momentum properties of the transition state. However, steepest-descent paths in mass-weighted coordinates correctly predict the direction of the isotope effects, supporting a novel origin in Newton's second law of motion.

  14. Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

    Energy Technology Data Exchange (ETDEWEB)

    Pogorelov, Nikolai [Univ. of Alabama, Huntsville, AL (United States); Zhang, Ming [Florida Inst. of Technology, Melbourne, FL (United States)

    2016-07-31

    Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere –- the part of interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct region are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker--Planck equation

  15. Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

    Energy Technology Data Exchange (ETDEWEB)

    Pogorelov, Nikolai [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and; Zhang, Ming [Florida Inst. of Technology, Melbourne, FL (United States). Physics and Space Sciences Dept.; Borovikov, Sergey [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Heerikhuisen, Jacob [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Zank, Gary [Univ. of Alabama, Huntsville, AL (United States). Dept. of Space Science. Center for Space Plasma and Aeronomic Research; Gamayunov, Konstantin [Florida Inst. of Technology, Melbourne, FL (United States). Physics and Space Sciences Dept.; Colella, Phillip [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2016-07-31

    Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere - the part of interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct regions are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker–Planck equation, or

  16. A theoretical model on the formation mechanism and kinetics of highly toxic air pollutants from halogenated formaldehydes reacted with halogen atoms

    Science.gov (United States)

    Ji, Y. M.; Wang, H. H.; Gao, Y. P.; Li, G. Y.; An, T. C.

    2013-11-01

    The atmospheric reactions of halogenated formaldehydes with halogen atoms were investigated by high-accuracy molecular orbital calculation. Our studies showed that compared to X-addition pathway, the H-abstraction pathway was demonstrated to be more preferred to form halogenated formyl radicals and hydrogen halides (HX). In specific areas with abundant halogen atoms, such as the marine boundary layer (MBL), halogenated formyl radical was reacted easily with halogen atoms and finally transformed into HX and CO2 in the presence of water; otherwise, this radical was degraded to CO2, halogen gas, and halogenated oxide in the presence of O2 and halogen atoms. By using the canonical variational transition state theory, the kinetics calculations were performed within a wide atmospheric temperature range of 200-368 K, and theoretical values agreed well with the available experimental data. Under atmospheric conditions, rate constants decreased as altitude increased, and especially the rate constants of halogen atoms reacted with FCHO quickly reduced. The kinetic results showed that although the reactions of halogenated formaldehydes with F atoms occurred more easily than did those with Cl and Br atoms, the two latter reactions were still important atmospheric degradation process, especially in the MBL. The modified Arrhenius equations of rate constants within the atmospheric temperature range were fitted, which helped to understand the established atmospheric model and estimated the contribution of title reactions to atmospheric chemistry pollution.

  17. Theoretical study of the reaction kinetics of atomic bromine with tetrahydropyran

    KAUST Repository

    Giri, Binod

    2015-02-12

    A detailed theoretical analysis of the reaction of atomic bromine with tetrahydropyran (THP, C5H10O) was performed using several ab initio methods and statistical rate theory calculations. Initial geometries of all species involved in the potential energy surface of the title reaction were obtained at the B3LYP/cc-pVTZ level of theory. These molecular geometries were reoptimized using three different meta-generalized gradient approximation (meta-GGA) functionals. Single-point energies of the stationary points were obtained by employing the coupled-cluster with single and double excitations (CCSD) and fourth-order Møller-Plesset (MP4 SDQ) levels of theory. The computed CCSD and MP4(SDQ) energies for optimized structures at various DFT functionals were found to be consistent within 2 kJ mol-1. For a more accurate energetic description, single-point calculations at the CCSD(T)/CBS level of theory were performed for the minimum structures and transition states optimized at the B3LYP/cc-pVTZ level of theory. Similar to other ether + Br reactions, it was found that the tetrahydropyran + Br reaction proceeds in an overall endothermic addition-elimination mechanism via a number of intermediates. However, the reactivity of various ethers with atomic bromine was found to vary substantially. In contrast with the 1,4-dioxane + Br reaction, the chair form of the addition complex (c-C5H10O-Br) for THP + Br does not need to undergo ring inversion to form a boat conformer (b-C4H8O2-Br) before the intramolecular H-shift can occur to eventually release HBr. Instead, a direct, yet more favorable route was mapped out on the potential energy surface of the THP + Br reaction. The rate coefficients for all relevant steps involved in the reaction mechanism were computed using the energetics of coupled cluster calculations. On the basis of the results of the CCSD(T)/CBS//B3LYP/cc-pVTZ level of theory, the calculated overall rate coefficients can be expressed as kov.,calc.(T) = 4.60 × 10

  18. Atmospheric chemistry of trans-CF3CH=CHCl: Kinetics of the gas-phase reactions with Cl atoms, OH radicals, and O3

    DEFF Research Database (Denmark)

    Andersen, Mads Peter Sulbaek; Nilsson, Elna Johanna Kristina; Nielsen, Ole John;

    2008-01-01

    Long path length Fourier transform infrared (FTIR)–smog chamber techniques were used to study the kinetics of the gas-phase reactions of Cl atoms, OH radicals and O3 with trans-3,3,3-trifluoro-1-chloropropene, t-CF3CH CHCl, in 700 Torr total pressure at 295±2K. Values of k(Cl + t-CF3CH CHCl) = (5...

  19. Gas Phase Kinetics of 2,2,2-Trifluoroethylbutyrate with the Cl Atom: An Experimental and Theoretical Study.

    Science.gov (United States)

    Srinivasulu, G; Rajakumar, B

    2015-09-03

    The gas phase temperature dependent rate coefficients of Cl atoms with 2,2,2-trifluoroethylbutyrate, CH3CH2CH2C(O)OCH2CF3, were measured in the temperature range 268-343 K, at atmospheric pressures using the relative rate method, with ethyl acetate and ethane as reference compounds. The temperature dependent rate coefficients for the reaction of 2,2,2-TFEB + Cl were measured and were used to deduce the Arrhenius expression: k268-343K = [(4.42 ± 0.01) × 10(-19)]T(2.6) exp{(1132 ± 566)/T} cm(3) molecule(-1) s(-1). At 298 K, the rate coefficient for the title reaction is (4.54 ± 2.87) × 10(-11) cm(3) molecule(-1) s(-1), which is in good agreement with a previously reported value at 298 K. To complement our experimental results over the studied temperature range, theoretical kinetic calculations were also performed for the title reaction using canonical variational transition state theory (CVT) with small curvature tunneling (SCT) corrections in combination with the CCSD(T)/cc-pVDZ//M062X/6-31+g(d,p) level of theory. The temperature dependent Arrhenius expression was obtained to be k(T) = (1.89 ± 2.64) × 10(-21)T(3.4) exp{(1321 ± 111)/T} cm(3) molecule(-1) s(-1). The branching ratios, atmospheric implications, and degradation mechanism of 2,2,2-trifluoroethylbutyrate, CH3CH2CH2C(O)OCH2CF3, were discussed in detail in this manuscript.

  20. Influence of inelastic collisions with hydrogen atoms on the formation of AlI and SiI lines in stellar spectra

    Science.gov (United States)

    Mashonkina, L. I.; Belyaev, A. K.; Shi, J.-R.

    2016-06-01

    We have performed calculations by abandoning the assumption of local thermodynamic equilibrium (within the so-called non-LTE approach) for Al I and Si I with model atmospheres corresponding to stars of spectral types F-G-Kwith differentmetal abundances. To take into account inelastic collisions with hydrogen atoms, for the first time we have applied the cross sections calculated by Belyaev et al. using model approaches within the formalism of the Born-Oppenheimer quantum theory. We show that for Al I non-LTE leads to higher ionization (overionization) than in LTE in the spectral line formation region and to a weakening of spectral lines, which is consistent with earlier non-LTE studies. However, our results, especially for the subordinate lines, differ quantitatively from the results of predecessors. Owing to their large cross sections, the ion-pair production and mutual neutralization processes Al I( nl) + HI(1 s) ↔ Al II(3 s 2) + H- provide a close coupling of highly excited Al I levels with the Al II ground state, which causes the deviations from the equilibrium level population to decrease compared to the calculations where the collisions only with electrons are taken into account. For three moderately metal-deficient dwarf stars, the aluminum abundance has been determined from seven Al I lines in different models of their formation. Under the assumption of LTE and in non-LTE calculations including the collisions only with electrons, the Al I 3961 ˚A resonance line gives a systematically lower abundance than the mean abundance from the subordinate lines, by 0.25-0.45 dex. The difference for each star is removed by taking into account the collisions with hydrogen atoms, and the rms error of the abundance derived from all seven Al I lines decreases by a factor of 1.5-3 compared to the LTE analysis. We have calculated the non- LTE corrections to the abundance for six subordinate Al I lines as a function of the effective temperature (4500 K ≤ T eff ≤ 6500 K

  1. Atomic-Scale Kinetic Monte Carlo Simulation of {100}-Oriented Diamond Film Growth in C-H and C-H-Cl Systems by Chemical Vapour Deposition

    Institute of Scientific and Technical Information of China (English)

    安希忠; 张禹; 刘国权; 秦湘阁; 王辅忠; 刘胜新

    2002-01-01

    We simulate the { 100}-oriented diamond film growth of chemical vapour deposition (CVD) under different modelsin C-H and C-H-CI systems in an atomic scale by using the revised kinetic Monte Carlo method. The sirnulationresults show that: (1) the CVD diamond flm growth in the C-H system is suitable for high substrate temperature,and the flm surface roughness is very coarse; (2) the CVD diamond film can grow in the C-H-C1 system eitherat high temperature or at low temperature, and the film quality is outstanding; (3) atomic CI takes ala activerole for the growth of diamond film, especially at low temperatures. The concentration of atomic C1 should becontrolled in a proper range.

  2. Kinetic Energy Distribution of D(2p) Atoms From Analysis of the D Lyman-a Line Profile

    Science.gov (United States)

    Ciocca, Marco; Ajello, Joseph M.; Liu, Xianming; Maki, Justin

    1997-01-01

    The absolute cross sections of the line center (slow atoms) and wings (fast atoms) and total emission line profile were measured from threshold to 400 eV. Analytical model coeffiecients are given for the energy dependence of the measured slow atom cross section.

  3. Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface.

    Science.gov (United States)

    Li, Yang; Klippenstein, Stephen J; Zhou, Chong-Wen; Curran, Henry J

    2017-09-08

    As the simplest conjugated hydrocarbon, 1,3-butadiene oxidation chemistry can provide a first step in understanding the role of poly-unsaturated hydrocarbons in combustion and, in particular, an understanding of their contribution towards soot formation. Based on our previous work on propene and the butene isomers (1-, 2- and isobutene), it was found that the reaction kinetics of H-atom addition to the C=C double bond plays a significant role in fuel consumption kinetics and influences the predictions of high-temperature ignition delay times, product species concentrations and flame speed measurements. In this study, the rate constants and thermodynamic properties for Ḣ-atom addition to 1,3-butadiene and related reactions on the Ċ4H7 potential energy surface (PES) have been calculated using two different series of quantum chemical methods and two different kinetic solvers. The calculated results including Zero Point Energies (ZPEs), Single Point Energies (SPEs), rate constants, barrier heights and thermochemistry are systematically compared among the two methods. 1-methylallyl (Ċ4H71-3) and 3-buten-1-yl (Ċ4H71-4) radicals and C2H4 + Ċ2H3 are found to be the most important channels and reactivity promoting products, respectively. We calculated that terminal addition is dominant (> 80%) compared to internal Ḣ-atom addition at all temperatures in the range 298 - 2000 K. However, this dominance decreases with increasing temperature. Particularly, for the bimolecular reaction C4H6 + Ḣ ↔ products and C2H4 +Ċ2H3 ↔ products, the calculated rate constants are in excellent agreement with both experimental and theoretical results from the literature. For selected C4 species, the calculated thermochemical values are also in good agreement with literature data. In addition, the rate constants for H-atom abstraction by Ḣ atoms have also been calculated, and it is found that abstraction from the central carbon atoms is the dominant channel (> 70%) at temperatures

  4. The electrooxidation mechanism of formic acid on platinum and on lead ad-atoms modified platinum studied with the kinetic isotope effect

    Science.gov (United States)

    Bełtowska-Brzezinska, M.; Łuczak, T.; Stelmach, J.; Holze, R.

    2014-04-01

    Kinetics and mechanism of formic acid (FA) oxidation on platinum and upd-lead ad-atoms modified platinum electrodes have been studied using unlabelled and deuterated compounds. Poisoning of the electrode surface by CO-like species was prevented by suppression of dissociative chemisorption of FA due to a fast competitive underpotential deposition of lead ad-atoms on the Pt surface from an acidic solution containing Pb2+ cations. Modification of the Pt electrode with upd lead induced a catalytic effect in the direct electrooxidation of physisorbed FA to CO2. With increasing degree of H/D substitution, the rate of this reaction decreased in the order: HCOOH > DCOOH ≥ HCOOD > DCOOD. HCOOH was oxidized 8.5-times faster on a Pt/Pb electrode than DCOOD. This primary kinetic isotope effect proves that the C-H- and O-H-bonds are simultaneously cleaved in the rate determining step. A secondary kinetic isotope effect was found in the dissociative chemisorption of FA in the hydrogen adsorption-desorption range on a bare Pt electrode after H/D exchange in the C-H bond, wherein the influence of deuterium substitution in the O-H group was negligibly small. Thus the C-H bond cleavage is accompanied by the C-OH and not the O-H bond split in the FA decomposition, producing CO-like species on the Pt surface sites.

  5. Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

    Science.gov (United States)

    Melko, Joshua J; Ard, Shaun G; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

    2014-09-18

    We have determined the rate constants and branching ratios for the reactions of CO(+) with CH4 and CD4 in a variable-temperature selected ion flow tube. We find that the rate constants are collisional for all temperatures measured (193-700 K for CH4 and 193-500 K for CD4). For the CH4 reaction, three product channels are identified, which include charge transfer (CH4(+) + CO), H-atom transfer (HCO(+) + CH3), and H-atom expulsion (CH3CO(+) + H). H-atom transfer is slightly preferred to charge transfer at low temperature, with the charge-transfer product increasing in contribution as the temperature is increased (H-atom expulsion is a minor product for all temperatures). Analogous products are identified for the CD4 reaction. Density functional calculations on the CO(+) + CH4 reaction were also conducted, revealing that the relative temperature dependences of the charge-transfer and H-atom transfer pathways are consistent with an initial charge transfer followed by proton transfer.

  6. Kinetic Study of the Reaction of the Phthalimide-N-oxyl Radical with Amides: Structural and Medium Effects on the Hydrogen Atom Transfer Reactivity and Selectivity.

    Science.gov (United States)

    Bietti, Massimo; Forcina, Veronica; Lanzalunga, Osvaldo; Lapi, Andrea; Martin, Teo; Mazzonna, Marco; Salamone, Michela

    2016-12-02

    A kinetic study of the hydrogen atom transfer (HAT) reactions from a series of secondary N-(4-X-benzyl)acetamides and tertiary amides to the phthalimide-N-oxyl radical (PINO) has been carried out. The results indicate that HAT is strongly influenced by structural and medium effects; in particular, the addition of Brønsted and Lewis acids determines a significant deactivation of C-H bonds α to the amide nitrogen of these substrates. Thus, by changing the reaction medium, it is possible to carefully control the regioselectivity of the aerobic oxidation of amides catalyzed by N-hydroxyphthalimide, widening the synthetic versatility of this process.

  7. Atomic physics

    CERN Document Server

    Born, Max

    1989-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  8. Study of Pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yourshaw, Ivan [Univ. of California, Berkeley, CA (United States)

    1998-07-09

    The diatomic halogen atom-rare gas diatomic complexes KrBr-, XeBr-, and KrCl- are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr- (n = 2-9) and ArnI- (n = 2-19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.

  9. Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

    CERN Document Server

    Krishtal, Alisa; Van Alsenoy, Christian

    2010-01-01

    Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March (J. Chem. Phys. 81, 5850 (1984)) to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

  10. Temperature dependence of the OH(-) + CH3I reaction kinetics. experimental and simulation studies and atomic-level dynamics.

    Science.gov (United States)

    Xie, Jing; Kohale, Swapnil C; Hase, William L; Ard, Shaun G; Melko, Joshua J; Shuman, Nicholas S; Viggiano, Albert A

    2013-12-27

    Direct dynamics simulations and selected ion flow tube (SIFT) experiments were performed to study the kinetics and dynamics of the OH(-) + CH3I reaction versus temperature. This work complements previous direct dynamics simulation and molecular beam ion imaging experiments of this reaction versus reaction collision energy (Xie et al. J. Phys. Chem. A 2013, 117, 7162). The simulations and experiments are in quite good agreement. Both identify the SN2, OH(-) + CH3I → CH3OH + I(-), and proton transfer, OH(-) + CH3I → CH2I(-) + H2O, reactions as having nearly equal importance. In the experiments, the SN2 pathway constitutes 0.64 ± 0.05, 0.56 ± 0.05, 0.51 ± 0.05, and 0.46 ± 0.05 of the total reaction at 210, 300, 400, and 500 K, respectively. For the simulations this fraction is 0.56 ± 0.06, 0.55 ± 0.04, and 0.50 ± 0.05 at 300, 400, and 500 K, respectively. The experimental total reaction rate constant is (2.3 ± 0.6) × 10(-9), (1.7 ± 0.4) × 10(-9), (1.9 ± 0.5) × 10(-9), and (1.8 ± 0.5) × 10(-9) cm(3) s(-1) at 210, 300, 400, and 500 K, respectively, which is approximately 25% smaller than the collision capture value. The simulation values for this rate constant are (1.7 ± 0.2) × 10(-9), (1.8 ± 0.1) × 10(-9), and (1.6 ± 0.1) × 10(-9) cm(3)s(-1) at 300, 400, and 500 K. From the simulations, direct rebound and stripping mechanisms as well as multiple indirect mechanisms are identified as the atomic-level reaction mechanisms for both the SN2 and proton-transfer pathways. For the SN2 reaction the direct and indirect mechanisms have nearly equal probabilities; the direct mechanisms are slightly more probable, and direct rebound is more important than direct stripping. For the proton-transfer pathway the indirect mechanisms are more important than the direct mechanisms, and stripping is significantly more important than rebound for the latter. Calculations were performed with the OH(-) quantum number J equal to 0, 3, and 6 to investigate the effect of

  11. Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations.

    Science.gov (United States)

    Ren, Xiao-Yan; Niu, Chun-Yao; Chen, Wei-Guang; Tang, Ming-Sheng; Cho, Jun-Hyung

    2016-07-21

    Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy. Here, the energetics and kinetic properties of a single Cu atom and previously reported Cu magic clusters on the Si(111)-(7 × 7) surface are re-examined by the state-of-the-art first-principles calculations based on density functional theory. First of all, the diffusion path and high diffusion rate of a Cu atom on the Si(111)-(7 × 7) surface are identified by mapping out the total potential energy surface of the Cu atom as a function of its positions on the surface, supporting previous experimental hypothesis that the apparent triangular light spots observed by scanning tunneling microscopy (STM) are resulted from a single Cu atom frequently hopping among adjacent adsorption sites. Furthermore, our findings confirm that in the low coverage of 0.15 monolayer (ML) the previously proposed hexagonal ring-like Cu6 cluster configuration assigned to the STM pattern is considerably unstable. Importantly, the most stable Cu6/Si(111) complex also possesses a distinct simulated STM pattern with the experimentally observed ones. Instead, an energetically preferred solid-centered Cu7 structure exhibits a reasonable agreement between the simulated STM patterns and the experimental images. Therefore, the present findings convincingly rule out the tentative six-atom model and provide new insights into the understanding of the well-defined Cu nanocluster arrays on the Si(111)-(7 × 7) surface.

  12. Kinetics and mechanism of the gas-phase reaction of Cl atoms and OH radicals with fluorobenzene at 296 K

    DEFF Research Database (Denmark)

    Andersen, Mads Peter Sulbæk; Nielsen, Ole John; Hurley, MD;

    2002-01-01

    constant for the reaction of C6H5F with Cl atoms. The equilibrium between Cl atoms, C6H5F, and the C6H5F-Cl adduct is established rapidly and has an equilibrium constant estimated to be K-5b=[C6H5F]/[Cl]/[C6H5F][Cl] = (3.2 +/- 2.4) x 10(-1)8 cm(3) molecule(-1). An upper limit of k(9)

  13. Characterization, non-isothermal decomposition kinetics and photocatalytic water splitting of green chemically synthesized polyoxoanions of molybdenum containing phosphorus as hetero atom

    Energy Technology Data Exchange (ETDEWEB)

    D’Cruz, Bessy [Department of Chemistry, Mar Ivanios College, Thiruvananthapuram 695015 (India); Samuel, Jadu, E-mail: jadu_samuel@yahoo.co.in [Department of Chemistry, Mar Ivanios College, Thiruvananthapuram 695015 (India); George, Leena [Catalysis and Inorganic Chemistry Division, National Chemical Laboratory, Pune 411008 (India)

    2014-11-20

    Highlights: • CPM nanorods were synthesized by applying the principles of green chemistry. • The isoconversional method was used to analyze the effective activation energy. • The appropriate reaction models of the two decomposition stages were determined. • Photocatalytic water splitting was investigated in the presence of platinum co-catalyst. - Abstract: In here, the green synthesis and thermal characterization of a novel polyoxoanions of molybdenum containing phosphorus as hetero atom are reported. The composition and morphology of the nanorods were established by fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA) and inductively coupled plasma atomic emission spectroscopic (ICP-AES) techniques. Thermal properties of the nanoparticles were investigated by non-isothermal analysis under nitrogen atmosphere. The values activation energy of each stage of thermal decomposition for all heating rates was calculated by Flynn–Wall–Ozawa (FWO) and Kissinger–Akahira–Sunnose (KAS) methods. Invariant kinetic parameter (IKP) method and master plot method were also used to evaluate the kinetic parameters and mechanism for the thermal decomposition of cetylpyridinium phosphomolybdate (CPM). Photocatalytic water oxidation mechanism using CPM catalyst in the presence of platinum (Pt) co-catalyst enhances the H{sub 2} evolution and was found to be 1.514 mmol/g/h.

  14. The reaction mechanisms and kinetics of CF3CHFOCH 3 and CHF 2CHFOCF 3 with atomic chlorine: a computational study.

    Science.gov (United States)

    Liu, Fang-Yu; Long, Zheng-Wen; Tan, Xing-Feng; Long, Bo

    2014-09-01

    Due to their lack of effect on the ozone depletion, hydrofluoroethers are considered as potential candidates for third generation refrigerants. In the present work, the mechanisms and kinetics of reaction of the Cl atom with CF(3)CHFOCH(3) and CHF(2)CHFOCF(3) were investigated theoretically using quantum chemical methods and transition state theory. Four reaction pathways for the title reaction were explored. By using conventional transition state theory with Eckart tunneling correction, the rate constants of the title reaction were obtained over the temperature range 200-300 K. Kinetic calculations demonstrate that H-abstraction from the -CH(3) group in CF(3)CHFOCH(3) and H-abstraction from the -CHF2 group in CHF(2)CHFOCF(3) are major reaction pathways, with the barrier heights of the two paths calculated to be -1.04 and 4.33 kcal mol(-1), respectively. However, the contribution of H-abstraction from the -CHFO- group for the two reactions should also be taken into account with increased temperature. At 298 K, the calculated overall rate constants of the reaction of CHF(2)CHFOCF(3) with the Cl atom are 4.27 × 10(-15) cm(3) molecule(-1) s(-1), which is consistent with the experimental value of (1.2 ± 2.0) × 10(-15) cm(3) molecule(-1) s(-1).

  15. Investigations on the conditional kinetic and thermodynamic stability of aquatic humic substance-metal complexes by means of EDTA exchange, ultrafiltration and atomic spectrometry.

    Science.gov (United States)

    Van den Bergh, J; Jakubowski, B; Burba, P

    2001-09-13

    The conditional metal availability and the kinetic stability of humic substance-metal species in humic-rich waters (e.g. bog water) was characterized by means of EDTA exchange. For this purpose a combined procedure consisting of time-controlled ligand exchange by EDTA, species differentiation by a fast single-stage tangential-flow ultrafiltration (TF-UF) technique (cut-off 1 kDa) and sensitive atomic spectrometry methods (e.g. AAS, ICP-OES, TXRF) was developed. The kinetics and the yield of the EDTA exchange served as operational parameters for assessing the kinetic stability and EDTA availability of HS-metal species, respectively. Considerable fractions of natural HS-metal species studied were shown to be EDTA-inert (e.g. 31% of the total Fe, 44% of the total Al) even after long reaction times (48 h), in contrast to artificial ones formed in solutions of isolated HS. Moreover, the conditional thermodynamic stability of HS-metal complexes formed by successive loading of an aquatic reference HS (HO14) with a number of heavy metal ions (e.g. Cr(III), Cu(II), Fe(III), Mn(II), Zn(II)) was also evaluated discriminating the free metal concentrations by means of TF-UF. In addition, from the loading isotherms obtained conditional complexation capacities could be derived for the studied HS exhibiting the order Fe(III)>Cu(II)>Cr(III)>Co(II)>Mn(II).

  16. Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

    Science.gov (United States)

    Plattner, Nuria; Doerr, Stefan; de Fabritiis, Gianni; Noé, Frank

    2017-10-01

    Protein-protein association is fundamental to many life processes. However, a microscopic model describing the structures and kinetics during association and dissociation is lacking on account of the long lifetimes of associated states, which have prevented efficient sampling by direct molecular dynamics (MD) simulations. Here we demonstrate protein-protein association and dissociation in atomistic resolution for the ribonuclease barnase and its inhibitor barstar by combining adaptive high-throughput MD simulations and hidden Markov modelling. The model reveals experimentally consistent intermediate structures, energetics and kinetics on timescales from microseconds to hours. A variety of flexibly attached intermediates and misbound states funnel down to a transition state and a native basin consisting of the loosely bound near-native state and the tightly bound crystallographic state. These results offer a deeper level of insight into macromolecular recognition and our approach opens the door for understanding and manipulating a wide range of macromolecular association processes.

  17. Kinetic of the gas-phase reactions of OH radicals and Cl atoms with Diethyl Ethylphosphonate and Triethyl Phosphate

    KAUST Repository

    Laversin, H.

    2015-11-30

    In this paper, the relative-rate technique has been used to obtain rate coefficients for the reaction of two organophosphorus compounds: Triethyl phosphate (TEP) and Diethyl ethylphosphonate (DEEP) with OH radicals and Cl atoms at atmospheric pressure and at different temperatures. The calculated rate constants were fitted to the Arrhenius expression over the temperature range 298 – 352 K. The following expressions (in cm3molecule-1s-1) were obtained for the reactions of OH and CL with DEEP and TEP: kOH+DEEP= (7.84±0.65)x10-14exp((1866±824)/T), kOH+TEP = (6.54±0.42)x10-14exp((1897±626)/T), kCl+DEEP = (5.27± 0.80)x10−11exp(765±140/T) and kCl+TEP = (5.23± 0.80)x10−11exp(736± 110/T). These results show that the reaction of the studied compounds with Cl atoms proceeds more rapidly than that with OH radicals. The related tropospheric lifetimes suggest that once emitted into the atmosphere, TEP and DEEP can be removed within a few hours in areas close to their emission sources. TEP and DEEP are principally removed by OH radicals. However, in coastal areas where the Cl atoms’ concentration is higher, TEP and DEEP removal by reaction with Cl atoms could be a competitive process.

  18. Kinetics of the multistep rupture of fibrin 'A-a' polymerization interactions measured using atomic force microscopy.

    Science.gov (United States)

    Averett, Laurel E; Schoenfisch, Mark H; Akhremitchev, Boris B; Gorkun, Oleg V

    2009-11-18

    Fibrin, the structural scaffold of blood clots, spontaneously polymerizes through the formation of 'A-a' knob-hole bonds. When subjected to external force, the dissociation of this bond is accompanied by two to four abrupt changes in molecular dimension observable as rupture events in a force curve. Herein, the configuration, molecular extension, and kinetic parameters of each rupture event are examined. The increases in contour length indicate that the D region of fibrinogen can lengthen by approximately 50% of the length of a fibrin monomer before rupture of the 'A-a' interaction. The dependence of the dissociation rate on applied force was obtained using probability distributions of rupture forces collected at different pull-off velocities. These distributions were fit using a model in which the effects of the shape of the binding potential are used to quantify the kinetic parameters of forced dissociation. We found that the weak initial rupture (i.e., event 1) was not well approximated by these models. The ruptured bonds comprising the strongest ruptures, events 2 and 3, had kinetic parameters similar to those commonly found for the mechanical unfolding of globular proteins. The bonds ruptured in event 4 were well described by these analyses, but were more loosely bound than the bonds in events 2 and 3. We propose that the first event represents the rupture of an unknown interaction parallel to the 'A-a' bond, events 2 and 3 represent unfolding of structures in the D region of fibrinogen, and event 4 is the rupture of the 'A-a' knob-hole bond weakened by prior structural unfolding. Comparison of the activation energy obtained via force spectroscopy measurements with the thermodynamic free energy of 'A-a' bond dissociation indicates that the 'A-a' bond may be more resistant to rupture by applied force than to rupture by thermal dissociation.

  19. Fourier Transform Infrared (FTIR) Spectroscopy, Ultraviolet Resonance Raman (UVRR) Spectroscopy, and Atomic Force Microscopy (AFM) for Study of the Kinetics of Formation and Structural Characterization of Tau Fibrils.

    Science.gov (United States)

    Ramachandran, Gayathri

    2017-01-01

    Kinetic studies of tau fibril formation in vitro most commonly employ spectroscopic probes such as thioflavinT fluorescence and laser light scattering or negative stain transmission electron microscopy. Here, I describe the use of Fourier transform infrared (FTIR) spectroscopy, ultraviolet resonance Raman (UVRR) spectroscopy, and atomic force microscopy (AFM) as complementary probes for studies of tau aggregation. The sensitivity of vibrational spectroscopic techniques (FTIR and UVRR) to secondary structure content allows for measurement of conformational changes that occur when the intrinsically disordered protein tau transforms into cross-β-core containing fibrils. AFM imaging serves as a gentle probe of structures populated over the time course of tau fibrillization. Together, these assays help further elucidate the structural and mechanistic complexity inherent in tau fibril formation.

  20. Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500 K: A DFT study

    Science.gov (United States)

    Parandaman, A.; Rajakumar, B.

    2017-07-01

    The rate coefficients for the reactions of hydrogen (H) atom with propylene and isobutylene were studied at M06-2X/6-31+G(d,p) and MPWB1K/6-31+G(d,p) level of theories between 200 and 2500 K. The possible mechanism for the reactions of propylene and isobutylene with H atom were examined. The rate coefficients for each reaction channels were calculated over a wide range of temperature using Conventional Transition State Theory (CTST). The quantum mechanical tunneling effect was computed using parabolic model and were included in the rate coefficient calculations. The Arrhenius expressions for the reactions, propylene + H and isobutylene + H were estimated to be kpropylene+H = (9.68 ± 0.17) × 10-18 T2.16exp[-(131 ± 10)/T] cm3 molecule-1 s-1 and kisobutylene+H = (1.40 ± 0.22) × 10-16 T1.89exp[-(215 ± 12)/T] cm3 molecule-1 s-1, respectively. Theoretically calculated rate coefficients are found to be in good agreement with the available experimentally measured rate coefficients.

  1. Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Marbach, Johannes

    2012-09-20

    In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

  2. Effects of pressure, temperature and atomic exchanges on phase separation dynamics in Au/Ni(111) surface alloy: Kinetic Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Zvejnieks, G. [Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Ibenskas, A., E-mail: ibenskas@pfi.lt [Center for Physical Sciences and Technology, Semiconductor Physics Institute, Gostauto 11, LT-01108 Vilnius (Lithuania); Tornau, E.E. [Center for Physical Sciences and Technology, Semiconductor Physics Institute, Gostauto 11, LT-01108 Vilnius (Lithuania)

    2015-11-15

    Instability of the Au/Ni(111) surface alloy is studied in different CO gas pressure, p, and temperature limits using kinetic Monte Carlo simulations. We analyze the reaction front dynamics and formation of Au clusters using the model which takes into account surface adatom pair and three-body interactions, CO adsorption and desorption, catalytic carbonyl formation reaction, Au and Ni adatom diffusion and their concerted exchange. Variation of interaction parameters allows us to identify three possible reaction front propagation limits with different pressure dependencies: (i) slow channel-like flow in agreement with experimental data [1] (step flow rate, R, increases with p), (ii) intermediate regime (weak p–dependence), and (iii) fast homogeneous flow (R decreases with p). We find that only Au–Ni exchange, contrary to both Ni–CO and Au–CO exchanges, significantly reduces the number of screened Ni atoms inside the Au clusters and stimulates the occurrence of Ni-free Au clusters. The size of Au islands depends on both pressure and temperature. At a fixed temperature it decreases with pressure due to an increased step flow rate. In the high temperature limit, despite the step flow rate exponential increase with temperature, the cluster size increases due to an enhanced Au mobility. - Highlights: • Kinetic Monte Carlo study of Au–Ni surface alloy instability to CO pressure and temperature. • Three reaction front propagation regimes. • In channel-like regime, the step flow rate increases with CO pressure as in experiment. • Ni-free Au islands are obtained when Au-Ni adatom exchange mechanism is considered. • The size of Au islands decreases with pressure and increases with temperature.

  3. HTP kinetics studies of the reactions of O(2 3PJ) atoms with H2 and D2 over wide temperature ranges

    Science.gov (United States)

    Marshall, Paul; Fontijn, Arthur

    1987-12-01

    The O+H2(1) and O+D2(2) reactions have been investigated, using the high-temperature photochemistry (HTP) technique, over the 350 to 1420 and 390 to 1420 K temperature ranges, respectively. O(2 3PJ) atoms were generated from flash photolysis of CO2 and monitored by time-resolved atomic resonance fluorescence with pulse counting. Above 430 K the rate coefficients are given by k1(T)=7.3×10-21 (T/K)2.93 exp(-2980 K/T) cm3 molecule-1 s-1 and k2(T)=3.1×10-16 (T/K)1.65 exp (-5260 K/T) cm3 molecule-1 s-1. Combination of our data with those from other experiments which isolated the reactions from secondary processes yields our recommendations k1(T)=1.5×10-12 exp (-3540 K/T)+3.7×10-10 exp (-7450 K/T) cm3 molecule-1 s-1 (300 K≤T≤2500 K) and k2(T)=1.4×10-12 exp(-4260 K/T) +2.9×10-10 exp (-7780 K/T) cm3 molecule-1 s-1 (390 K≤T≤1420 K). Accuracy assessments are discussed in the text. k1(T), k2(T), and the kinetic isotope effect compare well with calculations based on recent ICVT/LAG and CEQB ab initio methods, which suggest that the first terms of the double exponential expressions approximate the tunneling contributions.

  4. Viral capsomere structure, surface processes and growth kinetics in the crystallization of macromolecular crystals visualized by in situ atomic force microscopy

    Science.gov (United States)

    Malkin, A. J.; Kuznetsov, Yu. G.; McPherson, A.

    2001-11-01

    In situ atomic force microscopy (AFM) was used to investigate surface evolution during the growth of single crystals of turnip yellow mosaic virus (TYMV), cucumber mosaic virus (CMV) and glucose isomerase. Growth of these crystals proceeded by two-dimensional (2D) nucleation. For glucose isomerase, from supersaturation dependencies of tangential step rates and critical step length, the kinetic coefficients of the steps and the surface free energy of the step edge were calculated for different crystallographic directions. The molecular structure of the step edges, the adsorption of individual virus particles and their aggregates, and the initial stages of formation of 2D nuclei on the surfaces of TYMV and CMV crystals were recorded. The surfaces of individual TYMV virions within crystals were visualized, and hexameric and pentameric capsomers of the T=3 capsids were clearly resolved. This, so far as we are aware, is the first direct visualization of the capsomere structure of a virus by AFM. In the course of recording the in situ development of the TYMV crystals, a profound restructuring of the surface arrangement was observed. This transformation was highly cooperative in nature, but the transitions were unambiguous and readily explicable in terms of an organized loss of classes of virus particles from specific lattice positions.

  5. Kinetic Modeling of Atom Transfer Radical Polymerization%原子转移自由基聚合的动力学模型化研究

    Institute of Scientific and Technical Information of China (English)

    周寅宁; 罗正鸿

    2013-01-01

    Atom transfer radical polymerization (ATRP) is one of the most extensively studied "living"/controlled radical polymerization (CRP) methods,not only owing to its simple,mild reaction conditions and broad applicability,but also it can be easily applied to produce polymeric materials with well-defined structure.In order to well understand and control the polymerization process,it is necessary to develop a comprehensive kinetic model for ATRP and coupling it with different reactor models,which can be useful for researchers to control over chain microstructure with predetermined molecular weight and narrow polydispersity,as well as copolymer composition and its composition distribution,and also optimize the polymerization conditions.This review illustrates the establishment of the appropriate ATRP kinetic model based on the theory of conventional free radical polymerization.Moreover,it also makes a comparison of the mechanism between "living"/controlled and conventional free radical polymerization examples in order to reveal the similarities and differences of the two methods within this field.In addition,we detail the research work concerning the kinetic modeling of ATRP,and more attention has been paid to analyze and summarize on the kinetic models from the point of different mathematical processing methods (method of moment,Monte Carlo simulation,and commercial software-PREDICI,GEPASI etc.).%原子转移自由基聚合(ATRP)是“活性”/可控自由基聚合方法中研究最为广泛的一种,它不仅适用单体广泛、反应条件温和,而且可以方便地对聚合物进行结构设计.为了能够更深入地了解和控制聚合过程,通过ATRP动力学模型化并耦合不同操作方式下的反应器模型已成为必然,它可以更精确地控制大分子链结构,如分子量及其分布、共聚组成及组成分布,同时还能优化聚合条件.从传统自由基聚合理论入手并结合ATRP与传统 自由基聚合的异同,本文首先论

  6. Atomic force microscopy investigation of the kinetic growth mechanisms of sputtered nanostructured Au film on mica: towards a nanoscale morphology control

    Directory of Open Access Journals (Sweden)

    Torrisi Vanna

    2011-01-01

    Full Text Available Abstract The study of surface morphology of Au deposited on mica is crucial for the fabrication of flat Au films for applications in biological, electronic, and optical devices. The understanding of the growth mechanisms of Au on mica allows to tune the process parameters to obtain ultra-flat film as suitable platform for anchoring self-assembling monolayers, molecules, nanotubes, and nanoparticles. Furthermore, atomically flat Au substrates are ideal for imaging adsorbate layers using scanning probe microscopy techniques. The control of these mechanisms is a prerequisite for control of the film nano- and micro-structure to obtain materials with desired morphological properties. We report on an atomic force microscopy (AFM study of the morphology evolution of Au film deposited on mica by room-temperature sputtering as a function of subsequent annealing processes. Starting from an Au continuous film on the mica substrate, the AFM technique allowed us to observe nucleation and growth of Au clusters when annealing process is performed in the 573-773 K temperature range and 900-3600 s time range. The evolution of the clusters size was quantified allowing us to evaluate the growth exponent 〈z〉 = 1.88 ± 0.06. Furthermore, we observed that the late stage of cluster growth is accompanied by the formation of circular depletion zones around the largest clusters. From the quantification of the evolution of the size of these zones, the Au surface diffusion coefficient was evaluated in D ( T   =   [ ( 7 . 42   ×   1 0 − 13   ±   ( 5 . 94   ×   1 0 − 14   m 2 /s ] exp ( − ( 0.33 ± 0.04   eV k T . These quantitative data and their correlation with existing theoretical models elucidate the kinetic growth mechanisms of the sputtered Au on mica. As a consequence we acquired a methodology to control the morphological characteristics of the Au film simply controlling the annealing temperature and time.

  7. Evaluated kinetics of terminal and non-terminal addition of hydrogen atoms to 1-alkenes: a shock tube study of H + 1-butene.

    Science.gov (United States)

    Manion, Jeffrey A; Awan, Iftikhar A

    2015-01-22

    Single-pulse shock tube methods have been used to thermally generate hydrogen atoms and investigate the kinetics of their addition reactions with 1-butene at temperatures of 880 to 1120 K and pressures of 145 to 245 kPa. Rate parameters for the unimolecular decomposition of 1-butene are also reported. Addition of H atoms to the π bond of 1-butene results in displacement of either methyl or ethyl depending on whether addition occurs at the terminal or nonterminal position. Postshock monitoring of the initial alkene products has been used to determine the relative and absolute reaction rates. Absolute rate constants have been derived relative to the reference reaction of displacement of methyl from 1,3,5-trimethylbenzene (135TMB). With k(H + 135TMB → m-xylene + CH3) = 6.7 × 10(13) exp(-3255/T) cm(3) mol(-1) s(-1), we find the following: k(H + 1-butene → propene + CH3) = k10 = 3.93 × 10(13) exp(-1152 K/T) cm(3) mol(-1) s(-1), [880-1120 K; 145-245 kPa]; k(H + 1-butene → ethene + C2H5) = k11 = 3.44 × 10(13) exp(-1971 K/T) cm(3) mol(-1) s(-1), [971-1120 K; 145-245 kPa]; k10/k11 = 10((0.058±0.059)) exp [(818 ± 141) K/T), 971-1120 K. Uncertainties (2σ) in the absolute rate constants are about a factor of 1.5, while the relative rate constants should be accurate to within ±15%. The displacement rate constants are shown to be very close to the high pressure limiting rate constants for addition of H, and the present measurements are the first direct determination of the branching ratio for 1-olefins at high temperatures. At 1000 K, addition to the terminal site is favored over the nonterminal position by a factor of 2.59 ± 0.39, where the uncertainty is 2σ and includes possible systematic errors. Combining the present results with evaluated data from the literature pertaining to temperatures of <440 K leads us to recommend the following: k∞(H + 1-butene → 2-butyl) = 1.05 × 10(9)T(1.40) exp(-366/T) cm(3) mol(-1) s(-1), [220-2000 K]; k∞(H + 1-butene → 1

  8. Non-LTE modeling of radiatively driven dense plasmas

    Science.gov (United States)

    Scott, H. A.

    2017-03-01

    There are now several experimental facilities that use strong X-ray fields to produce plasmas with densities ranging from ˜1 to ˜103 g/cm3. Large laser facilities, such as the National Ignition Facility (NIF) and the Omega laser reach high densities with radiatively driven compression, short-pulse lasers such as XFELs produce solid density plasmas on very short timescales, and the Orion laser facility combines these methods. Despite the high densities, these plasmas can be very far from LTE, due to large radiation fields and/or short timescales, and simulations mostly use collisional-radiative (CR) modeling which has been adapted to handle these conditions. These dense plasmas present challenges to CR modeling. Ionization potential depression (IPD) has received much attention recently as researchers work to understand experimental results from LCLS and Orion [1,2]. However, incorporating IPD into a CR model is only one challenge presented by these conditions. Electron degeneracy and the extent of the state space can also play important roles in the plasma energetics and radiative properties, with effects evident in recent observations [3,4]. We discuss the computational issues associated with these phenomena and methods for handling them.

  9. Errors in Sounding of the Atmosphere Using Broadband Emission Radiometry (SABER) Kinetic Temperature Caused by Non-Local Thermodynamic Equilibrium Model Parameters

    Science.gov (United States)

    Garcia-Comas, Maya; Lopez-Puertas, M.; Funke, B.; Bermejo-Pantaleon, D.; Marshall, Benjamin T.; Mertens, Christopher J.; Remsberg, Ellis E.; Mlynczak, Martin G.; Gordley, L. L.; Russell, James M.

    2008-01-01

    The vast set of near global and continuous atmospheric measurements made by the SABER instrument since 2002, including daytime and nighttime kinetic temperature (T(sub k)) from 20 to 105 km, is available to the scientific community. The temperature is retrieved from SABER measurements of the atmospheric 15 micron CO2 limb emission. This emission separates from local thermodynamic equilibrium (LTE) conditions in the rarefied mesosphere and thermosphere, making it necessary to consider the CO2 vibrational state non-LTE populations in the retrieval algorithm above 70 km. Those populations depend on kinetic parameters describing the rate at which energy exchange between atmospheric molecules take place, but some of these collisional rates are not well known. We consider current uncertainties in the rates of quenching of CO2 (v2 ) by N2 , O2 and O, and the CO2 (v2 ) vibrational-vibrational exchange to estimate their impact on SABER T(sub k) for different atmospheric conditions. The T(sub k) is more sensitive to the uncertainty in the latter two and their effects depend on altitude. The T(sub k) combined systematic error due to non-LTE kinetic parameters does not exceed +/- 1.5 K below 95 km and +/- 4-5 K at 100 km for most latitudes and seasons (except for polar summer) if the Tk profile does not have pronounced vertical structure. The error is +/- 3 K at 80 km, +/- 6 K at 84 km and +/- 18 K at 100 km under the less favourable polar summer conditions. For strong temperature inversion layers, the errors reach +/- 3 K at 82 km and +/- 8 K at 90 km. This particularly affects tide amplitude estimates, with errors of up to +/- 3 K.

  10. Kinetic temperature of massive star forming molecular clumps measured with formaldehyde

    CERN Document Server

    Tang, X D; Menten, K M; Zheng, X W; Esimbek, J; Zhou, J J; Yeh, C C; König, C; Yuan, Y; He, Y X; Li, D L

    2016-01-01

    For a general understanding of the physics involved in the star formation process, measurements of physical parameters such as temperature and density are indispensable. The chemical and physical properties of dense clumps of molecular clouds are strongly affected by the kinetic temperature. Therefore, this parameter is essential for a better understanding of the interstellar medium. Formaldehyde, a molecule which traces the entire dense molecular gas, appears to be the most reliable tracer to directly measure the gas kinetic temperature.We aim to determine the kinetic temperature with spectral lines from formaldehyde and to compare the results with those obtained from ammonia lines for a large number of massive clumps.Three 218 GHz transitions (JKAKC=303-202, 322-221, and 321-220) of para-H2CO were observed with the 15m James Clerk Maxwell Telescope (JCMT) toward 30 massive clumps of the Galactic disk at various stages of high-mass star formation. Using the RADEX non-LTE model, we derive the gas kinetic temp...

  11. Kinetics of degradation of dipalmitoylphosphatidylcholine (DPPC) bilayers as a result of vipoxin phospholipase A2 activity: an atomic force microscopy (AFM) approach

    DEFF Research Database (Denmark)

    Balashev, Konstantin; Atanasov, Vasil; Mitewa, Mariana

    2011-01-01

    the occurrence and the growth rate of the bilayer defects. The special resolution of the AFM images allowed us to measure the area and the perimeter length of these defects and to draw conclusions about the kinetics of the enzyme reaction. Moreover, we also report for some unique characteristics discovered...... the volume of these crystals and we found that their growth rate follows a similar kinetic pattern as the degradation rate of the supported bilayer....

  12. Probing the kinetic energy-release dynamics of H-atom products from the gas-phase reaction of O(3P) with vinyl radical C2H3.

    Science.gov (United States)

    Jang, Su-Chan; Choi, Jong-Ho

    2014-11-21

    The gas-phase radical-radical reaction dynamics of ground-state atomic oxygen O((3)P) with vinyl radicals C2H3 has been studied by combining the results of vacuum-ultraviolet laser-induced fluorescence spectroscopy in a crossed beam configuration with ab initio calculations. The two radical reactants O((3)P) and C2H3 were produced by photolysis of NO2 and supersonic flash pyrolysis of C2H3I, respectively. Doppler profile analysis of the kinetic energy release of the nascent H-atom products from the title reaction O((3)P) + C2H3→ H((2)S) + CH2CO (ketene) revealed that the average translational energy of the products and the average fraction of the total available energy were 7.03 ± 0.30 kcal mol(-1) and 7.2%. The empirical data combined with CBS-QB3 level ab initio theory and statistical calculations demonstrated that the title oxygen-hydrogen exchange reaction is a major reaction channel, through an addition-elimination mechanism involving the formation of a short-lived, dynamical complex on the doublet potential energy surface. On the basis of systematic comparison with several exchange reactions of hydrocarbon radicals, the observed kinetic energy release can be explained in terms of the weak impulse at the moment of decomposition in the loose transition state with a product-like geometry and a small reverse barrier along the exit channel.

  13. An HTP kinetics study of the reaction between ground-state H atoms and NH3 from 500 to 1140 K

    Science.gov (United States)

    Marshall, Paul; Fontijn, Arthur

    1986-09-01

    The H+NH3 reaction has been investigated using the high-temperature photochemistry (HTP) technique. H(1 2S) atoms were generated by flash photolysis of NH3 and monitored by time-resolved atomic resonance fluorescence with pulse counting. The rate coefficient for 660≤T≤1140 K is given by k(T)=(5.7±2.8)×10-10 exp[(-8650±410)K/T] cm3 molecule-1 s-1, where the uncertainties represent one standard deviation based on a propagation of error treatment including systematic errors. The Arrhenius plot reveals curvature between 500 and 660 K which follows the results of quantum mechanical tunneling calculations based on transition state theory and an Eckart potential.

  14. Atmospheric chemistry of 3-pentanol: kinetics, mechanisms, and products of Cl atom and OH radical initiated oxidation in the presence and absence of NOX.

    Science.gov (United States)

    Hurley, M D; Wallington, T J; Bjarrum, M; Javadi, M S; Nielsen, O J

    2008-09-04

    Smog chamber/FTIR techniques were used to study the atmospheric chemistry of 3-pentanol and determine rate constants of k(Cl+3-pentanol) = (2.03 +/- 0.23) x 10 (-10) and k(OH+3-pentanol) = (1.32 +/- 0.15) x 10 (-11) cm (3) molecule (-1) s (-1) in 700 Torr of N 2/O 2 diluent at 296 +/- 2 K. The primary products of the Cl atom initiated oxidation of 3-pentanol in the absence of NO were (with molar yields) 3-pentanone (26 +/- 2%), propionaldehyde (12 +/- 2%), acetaldehyde (13 +/- 2%) and formaldehyde (2 +/- 1%). The primary products of the Cl atom initiated oxidation of 3-pentanol in the presence of NO were (with molar yields) 3-pentanone (51 +/- 4%), propionaldehyde (39 +/- 2%), acetaldehyde (44 +/- 4%) and formaldehyde (4 +/- 1%). The primary products of the OH radical initiated oxidation of 3-pentanol in the presence of NO were (with molar yields) 3-pentanone (58 +/- 3%), propionaldehyde (28 +/- 2%), and acetaldehyde (37 +/- 2%). In all cases the product yields were independent of oxygen concentration over the partial pressure range 10-700 Torr. The reactions of Cl atoms and OH radicals with 3-pentanol proceed 26 +/- 2 and 58 +/- 3%, respectively, via attack on the 3-position to give an alpha-hydroxyalkyl radical, which reacts with O 2 to give 3-pentanone. The results are discussed with respect to the literature data and atmospheric chemistry of 3-pentanol.

  15. Temperature dependent kinetics (195-798 K) and H atom yields (298-498 K) from reactions of (1)CH(2) with acetylene, ethene, and propene.

    Science.gov (United States)

    Gannon, K L; Blitz, M A; Liang, C H; Pilling, M J; Seakins, P W; Glowacki, D R

    2010-09-09

    The rate coefficients for the removal of the excited state of methylene, (1)CH(2) (a(1)A(1)), by acetylene, ethene, and propene have been studied over the temperature range 195-798 K by laser flash photolysis, with (1)CH(2) being monitored by laser-induced fluorescence. The rate coefficients of all three reactions exhibit a negative temperature dependence that can be parametrized as k((1)CH(2)+C(2)H(2)) = (3.06 +/- 0.11) x 10(-10) T ((-0.39+/-0.07)) cm(3) molecule(-1) s(-1), k((1)CH(2)+C(2)H(4)) = (2.10 +/- 0.18) x 10(-10) T ((-0.84+/-0.18)) cm(3) molecule(-1) s(-1), k((1)CH(2)+C(3)H(6)) = (3.21 +/- 0.02) x 10(-10) T ((-0.13+/-0.01)) cm(3) molecule(-1) s(-1), where the errors are statistical at the 2sigma level. Removal of (1)CH(2) occurs by chemical reaction and electronic relaxation to ground state triplet methylene. The H atom yields from the reactions of (1)CH(2) with acetylene, ethene, and propene have been determined by laser-induced fluorescence over the temperature range 298-498 K. For the reaction with propene, H atom yields are close to the detection limit, but for acetylene and ethene, the fraction of H atom production is approximately 0.88 and 0.71, respectively, at 298 K, rising to unity by 398 K, with the balance of the reaction with acetylene presumed to be electronic relaxation. Experimental constraints limit studies to a maximum of 1 Torr of bath gas; master equation calculations using an approach that allows treatment of intermediates with deep energy wells have been carried out to explore the role of collisional stabilization for the reaction of (1)CH(2) with acetylene. Stabilization is calculated to be insignificant under the experimental conditions, but does become significant at higher pressures. Between pressures of 100 and 1000 Torr, propyne and allene are formed in similar amounts with a slight preference for propyne. At higher pressures propyne formation becomes about a factor two greater than that of allene, and above 10(5) Torr (300 < T

  16. TiO2 modified with Ag nanoparticles synthesized via ultrasonic atomization-UV reduction and the use of kinetic models to determine the acetic acid photocatalytic degradation

    Science.gov (United States)

    Xu, Yingcao; You, Hong

    2014-12-01

    TiO2 surfaces modified with noble metal nanoparticles have been found to effectively reduce the photogenerated carrier recombination rate and significantly extend the light absorption properties of TiO2, thereby greatly increasing its photocatalytic activity. In this paper, highly ordered, double-sided TiO2 nanotube arrays were prepared using an anodic oxidation method in a home-made reactor using glycerol/water (volume ratio 2:1) and NH4F (0.25 mol/L) as the electrolyte, titanium plates (10 cm × 2 cm × 0.5 mm) as the anode and graphite as the cathode at a constant voltage of 25 V. After a 2-h reaction, anatase TiO2 nanotubes were obtained upon calcination at 450 °C for 4 h. The Ag nanoparticles on the surfaces of the TiO2 were prepared via ultrasonic atomization-ultraviolet light reduction. First, a silver nitrate solution was sputtered into small droplets under ultrasonication. Then, the Ag+ droplets were reduced to Ag nanoparticles. The surface morphologies, structures and elemental compositions were characterized using SEM, EDS, XRD and XPS. The photocatalytic activities were determined in acetic acid solutions (40-200 mg/L), and a mathematical model for catalytic degradation was established based on a hyperbolic model. The SEM results showed that the diameters of the as-prepared Ag/TiO2 are approximately 100 nm and that the lengths are approximately 1.8 μm. The XRD crystal structure analysis shows that the anatase phase of the TiO2 does not change during the Ag modification, and there was a peak from Ag (2 2 0). The XPS determined that the Ag atom percentage was 1.11%. The degradation of acetic acid indicated that Ag/TiO2 has a higher photocatalytic activity than the undoped TiO2.

  17. 甲基丙烯酸-N,N-2-甲基乙胺酯原子转移自由基聚合动力学研究%Kinetic Study of Atom Transfer Radical Polymerization of 2- (N,N- Dimethylamino)ethyl Methacrylate

    Institute of Scientific and Technical Information of China (English)

    江成发; 张允湘

    2004-01-01

    A kinetic model was developed to describe the atom transfer radical polymerization (ATRP) of 2-(N,N-dimethylamino) ethyl methacrylate (DMAEMA). The model was based on a polymerization mechanism,which included the atom transfer equilibrium for primary radical, the propagation of growing polymer radical, and the atom transfer equilibrium for the growing polymer radical. An experiment was carried out to measure the conversion of monomer, the number-average molecular weight of polymer and molecular weight distribution for the ATRP process of DMAEMA. The experimental data were used to correlate the kinetic model and rate constants were obtained. The rate constants of activation and deactivation in the atom transfer equilibrium for primary radical are 1.0 x 104 L·mol-1.s-1 and 0.04 L·mol-1.s-1, respectively. The rate constant of the propagation of growing polymer radical is 8.50 L·mol-1.s-1, and the rate constants of activation and deactivation in the atom transfer equilibrium for growing polymer radical are 0.045 L.mol-1.s-1 and 1.2 × 105 L·mol-1.s- 1, respectively. The values of the rate constants represent the features of the ATRP process. The kinetic model was used to calculate the ATRP process of DMAEMA. The results show that the calculations agree well with the measurements.

  18. (abstract) Fundamental Mechanisms of Electrode Kinetics and Alkali Metal Atom Transport at the Alkali Beta'-Alumina/Porous Electrode/Alkali Metal Vapor Three Phase Boundary

    Science.gov (United States)

    Williams, R. M.; Jeffries-Nakamura, B.; Ryan, M. A.; Underwood, M. L.; O'Connor, D.; Kisor, A.; Kikkert, S. K.

    1993-01-01

    The mechanisms of electrode kinetics and mass transport of alkali metal oxidation and alkali metal cation reduction at the solid electrolyte/porous electrode boundary as well as alkali metal transport through porous metal electrodes has important applications in optimizing device performance in alkali metal thermal to electric converter (AMTEC) cells which are high temperature, high current density electrochemical cells. Basic studies of these processes also affords the opportunity to investigate a very basic electrochemical reaction over a wide range of conditions; and a variety of mass transport modes at high temperatures via electrochemical techniques. The temperature range of these investigations covers 700K to 1240K; the alkali metal vapor pressures range from about 10(sup -2) to 10(sup 2) Pa; and electrodes studied have included Mo, W, Mo/Na(sub 2)MoO(sub 4), W/Na(sub 2)WO(sub 4), WPt(sub x), and WRh(sub x) (1.0 alkali metal vapor and alkali metal vapor/solid electrolyte/vapor cells have been used to characterize the reaction and transport processes. We have previously reported evidence of ionic, free molecular flow, and surface transport of sodium in several types of AMTEC electrodes.

  19. Mg line formation in late-type stellar atmospheres: I. The model atom

    CERN Document Server

    Osorio, Y; Lind, K; Belyaev, A K; Spielfiedel, A; Guitou, M; Feautrier, N

    2015-01-01

    Mg is often traced in late-type stars using lines of neutral magnesium, which is expected to be subject to departures from LTE. The astrophysical importance of Mg as well as its relative simplicity from an atomic physics point of view, makes it a prime target and test bed for detailed ab initio non-LTE modelling in stellar atmospheres. For the low-lying states of Mg i, electron collision data were calculated using the R-matrix method. Calculations for collisional broadening by neutral hydrogen were also performed where data were missing. These calculations, together with data from the literature, were used to build a model atom. First, the modelling was tested by comparisons with observed spectra of benchmark stars with well-known parameters. Second, the spectral line behaviour and uncertainties were explored by extensive experiments in which sets of collisional data were changed or removed. The modelled spectra agree well with observed spectra. The line-to-line scatter in the derived abundances shows improve...

  20. Kinetic solvent effects on the reactions of the cumyloxyl radical with tertiary amides. Control over the hydrogen atom transfer reactivity and selectivity through solvent polarity and hydrogen bonding.

    Science.gov (United States)

    Salamone, Michela; Mangiacapra, Livia; Bietti, Massimo

    2015-01-16

    A laser flash photolysis study on the role of solvent effects on hydrogen atom transfer (HAT) from the C-H bonds of N,N-dimethylformamide (DMF), N,N-dimethylacetamide (DMA), N-formylpyrrolidine (FPRD), and N-acetylpyrrolidine (APRD) to the cumyloxyl radical (CumO(•)) was carried out. From large to very large increases in the HAT rate constant (kH) were measured on going from MeOH and TFE to isooctane (kH(isooctane)/kH(MeOH) = 5-12; kH(isooctane)/kH(TFE) > 80). This behavior was explained in terms of the increase in the extent of charge separation in the amides determined by polar solvents through solvent-amide dipole-dipole interactions and hydrogen bonding, where the latter interactions appear to play a major role with strong HBD solvents such as TFE. These interactions increase the electron deficiency of the amide C-H bonds, deactivating these bonds toward HAT to an electrophilic radical such as CumO(•), indicating that changes in solvent polarity and hydrogen bonding can provide a convenient method for deactivation of the C-H bond of amides toward HAT. With DMF, a solvent-induced change in HAT selectivity was observed, suggesting that solvent effects can be successfully employed to control the reaction selectivity in HAT-based procedures for the functionalization of C-H bonds.

  1. Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass.

    Science.gov (United States)

    Fleming, Donald G; Arseneau, Donald J; Sukhorukov, Oleksandr; Brewer, Jess H; Mielke, Steven L; Truhlar, Donald G; Schatz, George C; Garrett, Bruce C; Peterson, Kirk A

    2011-11-14

    The neutral muonic helium atom (4)Heμ, in which one of the electrons of He is replaced by a negative muon, may be effectively regarded as the heaviest isotope of the hydrogen atom, with a mass of 4.115 amu. We report details of the first muon spin rotation (μSR) measurements of the chemical reaction rate constant of (4)Heμ with molecular hydrogen, (4)Heμ + H(2) → (4)HeμH + H, at temperatures of 295.5, 405, and 500 K, as well as a μSR measurement of the hyperfine coupling constant of muonic He at high pressures. The experimental rate constants, k(Heμ), are compared with the predictions of accurate quantum mechanical (QM) dynamics calculations carried out on a well converged Born-Huang (BH) potential energy surface, based on complete configuration interaction calculations and including a Born-Oppenheimer diagonal correction. At the two highest measured temperatures the agreement between the quantum theory and experiment is good to excellent, well within experimental uncertainties that include an estimate of possible systematic error, but at 295.5 K the quantum calculations for k(Heμ) are below the experimental value by 2.1 times the experimental uncertainty estimates. Possible reasons for this discrepancy are discussed. Variational transition state theory calculations with multidimensional tunneling have also been carried out for k(Heμ) on the BH surface, and they agree with the accurate QM rate constants to within 30% over a wider temperature range of 200-1000 K. Comparisons between theory and experiment are also presented for the rate constants for both the D + H(2) and Mu + H(2) reactions in a novel study of kinetic isotope effects for the H + H(2) reactions over a factor of 36.1 in isotopic mass of the atomic reactant. © 2011 American Institute of Physics

  2. Quantum kinetic theory

    CERN Document Server

    Bonitz, Michael

    2016-01-01

    This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.

  3. TiO{sub 2} modified with Ag nanoparticles synthesized via ultrasonic atomization-UV reduction and the use of kinetic models to determine the acetic acid photocatalytic degradation

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Yingcao, E-mail: xuyingcao@aliyun.com [State Key Laboratory of Urban Water Resource, Environment, School of Municipal and Environmental Engineering, Harbin Institute of Technology, Harbin 150090 (China); Applied Chemistry Department, School of Science, Northeast Agriculture University, Harbin 150030 (China); You, Hong, E-mail: youhong@hit.edu.cn [State Key Laboratory of Urban Water Resource, Environment, School of Municipal and Environmental Engineering, Harbin Institute of Technology, Harbin 150090 (China)

    2014-12-01

    Highlights: • The first use of ultrasonic atomization-UV reduction for modifying Ag on TiO{sub 2}. • The first use of kinetics models for the establishment of the photocatalytic degradation of acetic acid using a hyperbolic mathematical model and introducing the concentration factor (α) in the dynamic model. • Photocatalytic experiment design using double-sided TiO{sub 2} and a double-light source. - Abstract: TiO{sub 2} surfaces modified with noble metal nanoparticles have been found to effectively reduce the photogenerated carrier recombination rate and significantly extend the light absorption properties of TiO{sub 2}, thereby greatly increasing its photocatalytic activity. In this paper, highly ordered, double-sided TiO{sub 2} nanotube arrays were prepared using an anodic oxidation method in a home-made reactor using glycerol/water (volume ratio 2:1) and NH{sub 4}F (0.25 mol/L) as the electrolyte, titanium plates (10 cm × 2 cm × 0.5 mm) as the anode and graphite as the cathode at a constant voltage of 25 V. After a 2-h reaction, anatase TiO{sub 2} nanotubes were obtained upon calcination at 450 °C for 4 h. The Ag nanoparticles on the surfaces of the TiO{sub 2} were prepared via ultrasonic atomization-ultraviolet light reduction. First, a silver nitrate solution was sputtered into small droplets under ultrasonication. Then, the Ag{sup +} droplets were reduced to Ag nanoparticles. The surface morphologies, structures and elemental compositions were characterized using SEM, EDS, XRD and XPS. The photocatalytic activities were determined in acetic acid solutions (40–200 mg/L), and a mathematical model for catalytic degradation was established based on a hyperbolic model. The SEM results showed that the diameters of the as-prepared Ag/TiO{sub 2} are approximately 100 nm and that the lengths are approximately 1.8 μm. The XRD crystal structure analysis shows that the anatase phase of the TiO{sub 2} does not change during the Ag modification, and there was

  4. Growth kinetics and structural perfection of (InN)1/(GaN)1-20 short-period superlattices on +c-GaN template in dynamic atomic layer epitaxy

    Science.gov (United States)

    Kusakabe, Kazuhide; Hashimoto, Naoki; Itoi, Takaomi; Wang, Ke; Imai, Daichi; Yoshikawa, Akihiko

    2016-04-01

    The growth kinetics and structural perfection of (InN)1/(GaN)1-20 short-period superlattices (SPSs) were investigated with their application to ordered alloys in mind. The SPSs were grown on +c-GaN template at 650 °C by dynamic atomic layer epitaxy in conventional plasma-assisted molecular beam epitaxy. It was found that coherent structured InN/GaN SPSs could be fabricated when the thickness of the GaN barrier was 4 ML or above. Below 3 ML, the formation of SPSs was quite difficult owing to the increased strain in the SPS structure caused by the use of GaN as a template. The effective or average In composition of the (InN)1/(GaN)4 SPSs was around 10%, and the corresponding InN coverage in the ˜1 ML-thick InN wells was 50%. It was found that the effective InN coverage in ˜1 ML-thick InN wells could be varied with the growth conditions. In fact, the effective In composition could be increased up to 13.5%, i.e., the corresponding effective InN coverage was about 68%, by improving the capping/freezing speed by increasing the growth rate of the GaN barrier layer.

  5. Growth kinetics and structural perfection of (InN){sub 1}/(GaN){sub 1–20} short-period superlattices on +c-GaN template in dynamic atomic layer epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Kusakabe, Kazuhide; Hashimoto, Naoki; Wang, Ke; Imai, Daichi [Center for SMART Green Innovation Research, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522 (Japan); Itoi, Takaomi [Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522 (Japan); Yoshikawa, Akihiko, E-mail: yoshi@faculty.chiba-u.jp [Center for SMART Green Innovation Research, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522 (Japan); Graduate School of Engineering, Kogakuin University, Hachioji, Tokyo 192-0015 (Japan)

    2016-04-11

    The growth kinetics and structural perfection of (InN){sub 1}/(GaN){sub 1–20} short-period superlattices (SPSs) were investigated with their application to ordered alloys in mind. The SPSs were grown on +c-GaN template at 650 °C by dynamic atomic layer epitaxy in conventional plasma-assisted molecular beam epitaxy. It was found that coherent structured InN/GaN SPSs could be fabricated when the thickness of the GaN barrier was 4 ML or above. Below 3 ML, the formation of SPSs was quite difficult owing to the increased strain in the SPS structure caused by the use of GaN as a template. The effective or average In composition of the (InN){sub 1}/(GaN){sub 4} SPSs was around 10%, and the corresponding InN coverage in the ∼1 ML-thick InN wells was 50%. It was found that the effective InN coverage in ∼1 ML-thick InN wells could be varied with the growth conditions. In fact, the effective In composition could be increased up to 13.5%, i.e., the corresponding effective InN coverage was about 68%, by improving the capping/freezing speed by increasing the growth rate of the GaN barrier layer.

  6. High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen.

    Science.gov (United States)

    Meana-Pañeda, Rubén; Truhlar, Donald G; Fernández-Ramos, Antonio

    2011-03-07

    We report a detailed theoretical study of the hydrogen abstraction reaction from methanol by atomic hydrogen. The study includes the analysis of thermal rate constants, branching ratios, and kinetic isotope effects. Specifically, we have performed high-level computations at the MC3BB level together with direct dynamics calculations by canonical variational transition state theory (CVT) with the microcanonically optimized multidimensional tunneling (μOMT) transmission coefficient (CVT/μOMT) to study both the CH(3)OH+H→CH(2)OH+H(2) (R1) reaction and the CH(3)OH+H→CH(3)O+H(2) (R2) reaction. The CVT/μOMT calculations show that reaction R1 dominates in the whole range 298≤T (K)≤2500 and that anharmonic effects on the torsional mode about the C-O bond are important, mainly at high temperatures. The activation energy for the total reaction sum of R1 and R2 reactions changes substantially with temperature and, therefore, the use of straight-line Arrhenius plots is not valid. We recommend the use of new expressions for the total R1 + R2 reaction and for the R1 and R2 individual reactions.

  7. Atmospheric chemistry of isoflurane, desflurane, and sevoflurane: kinetics and mechanisms of reactions with chlorine atoms and OH radicals and global warming potentials.

    Science.gov (United States)

    Sulbaek Andersen, Mads P; Nielsen, Ole J; Karpichev, Boris; Wallington, Timothy J; Sander, Stanley P

    2012-06-21

    The smog chamber/Fourier-transform infrared spectroscopy (FTIR) technique was used to measure the rate coefficients k(Cl + CF(3)CHClOCHF(2), isoflurane) = (4.5 ± 0.8) × 10(-15), k(Cl + CF(3)CHFOCHF(2), desflurane) = (1.0 ± 0.3) × 10(-15), k(Cl + (CF(3))(2)CHOCH(2)F, sevoflurane) = (1.1 ± 0.1) × 10(-13), and k(OH + (CF(3))(2)CHOCH(2)F) = (3.5 ± 0.7) × 10(-14) cm(3) molecule(-1) in 700 Torr of N(2)/air diluent at 295 ± 2 K. An upper limit of 6 × 10(-17) cm(3) molecule(-1) was established for k(Cl + (CF(3))(2)CHOC(O)F). The laser photolysis/laser-induced fluorescence (LP/LIF) technique was employed to determine hydroxyl radical rate coefficients as a function of temperature (241-298 K): k(OH + CF(3)CHFOCHF(2)) = (7.05 ± 1.80) × 10(-13) exp[-(1551 ± 72)/T] cm(3) molecule(-1); k(296 ± 1 K) = (3.73 ± 0.08) × 10(-15) cm(3) molecule(-1), and k(OH + (CF(3))(2)CHOCH(2)F) = (9.98 ± 3.24) × 10(-13) exp[-(969 ± 82)/T] cm(3) molecule(-1); k(298 ± 1 K) = (3.94 ± 0.30) × 10(-14) cm(3) molecule(-1). The rate coefficient of k(OH + CF(3)CHClOCHF(2), 296 ± 1 K) = (1.45 ± 0.16) × 10(-14) cm(3) molecule(-1) was also determined. Chlorine atoms react with CF(3)CHFOCHF(2) via H-abstraction to give CF(3)CFOCHF(2) and CF(3)CHFOCF(2) radicals in yields of approximately 83% and 17%. The major atmospheric fate of the CF(3)C(O)FOCHF(2) alkoxy radical is decomposition via elimination of CF(3) to give FC(O)OCHF(2) and is unaffected by the method used to generate the CF(3)C(O)FOCHF(2) radicals. CF(3)CHFOCF(2) radicals add O(2) and are converted by subsequent reactions into CF(3)CHFOCF(2)O alkoxy radicals, which decompose to give COF(2) and CF(3)CHFO radicals. In 700 Torr of air 82% of CF(3)CHFO radicals undergo C-C scission to yield HC(O)F and CF(3) radicals with the remaining 18% reacting with O(2) to give CF(3)C(O)F. Atmospheric oxidation of (CF(3))(2)CHOCH(2)F gives (CF(3))(2)CHOC(O)F in a molar yield of 93 ± 6% with CF(3)C(O)CF(3) and HCOF as minor products. The IR

  8. Kinetic Typography

    DEFF Research Database (Denmark)

    van Leeuwen, Theo; Djonov, Emilia

    2014-01-01

    After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images.......After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images....

  9. The formation of IRIS diagnostics V. A quintessential model atom of C II and general formation properties of the C II lines at 133.5 nm

    CERN Document Server

    Rathore, Bhavna

    2015-01-01

    The 133.5 nm lines are important observables for the NASA/SMEX mission Interface Region Imaging Spectrograph (IRIS). To make 3D non-LTE radiative transfer computationally feasible it is crucial to have a model atom with as few levels as possible while retaining the main physical processes. We here develop such a model atom and we study the general formation properties of the C II lines. We find that a nine-level model atom of C I-C III with the transitions treated assuming complete frequency redistribution (CRD) suffices to describe the 133.5 nm lines. 3D scattering effects are important for the intensity in the core of the line. The lines are formed in the optically thick regime. The core intensity is formed in layers where the temperature is about 10kK at the base of the transition region. The lines are 1.2-4 times wider than the atomic absorption profile due to the formation in the optically thick regime. The smaller opacity broadening happens for single peak intensity profiles where the chromospheric temp...

  10. Copolymerization Kinetics of Ethylene Oxide and Propylene Oxide

    Institute of Scientific and Technical Information of China (English)

    尹红; 陈志荣

    2002-01-01

    The copolymerization kinetics of ethylene oxide and propylene oxide in an atomizing-circulation reactorunder semi-continuous operation is studied which is of great importance for molecular designation. The kineticparameters are obtained by numerical optimization of the kinetic model.

  11. Far-IR detection of neutral atomic oxygen toward the Horsehead Nebula

    CERN Document Server

    Goicoechea, Javier R; Habart, Emilie

    2009-01-01

    We present the first detection of neutral atomic oxygen (3P_1-3P_2 fine structure line at ~63um) toward the Horsehead photodissociation region (PDR). The cloud has been mapped with the Spitzer Space Telescope at far-IR (FIR) wavelengths using MIPS in the Spectral Energy Distribution (SED) mode. The [OI]63um line peaks at the illuminated edge of the cloud at AV~0.1-0.5 (inwards the gas becomes too cold and outwards the gas density drops). The luminosity carried by the [OI]63um line represents a significant fraction of the total FIR dust luminosity (I_63/I_FIR~4x10^-3). We analyze the dust continuum emission and the nonlocal OI excitation and radiative transfer in detail. The observations are reproduced with a gas density of n_H~10^4 cm^-3 and gas and dust temperatures of T_k~100 K and T_d~30 K. We conclude that the determination of the OI 3P_J level populations and emergent line intensities at such ``low'' densities is a complex non-LTE problem. FIR radiative pumping, [OI]63um subthermal emission, [OI]145um su...

  12. Kinetic temperature of massive star forming molecular clumps measured with formaldehyde

    Science.gov (United States)

    Tang, X. D.; Henkel, C.; Menten, K. M.; Zheng, X. W.; Esimbek, J.; Zhou, J. J.; Yeh, C. C.; König, C.; Yuan, Y.; He, Y. X.; Li, D. L.

    2017-01-01

    Context. For a general understanding of the physics involved in the star formation process, measurements of physical parameters such as temperature and density are indispensable. The chemical and physical properties of dense clumps of molecular clouds are strongly affected by the kinetic temperature. Therefore, this parameter is essential for a better understanding of the interstellar medium. Formaldehyde, a molecule which traces the entire dense molecular gas, appears to be the most reliable tracer to directly measure the gas kinetic temperature. Aims: We aim to determine the kinetic temperature with spectral lines from formaldehyde and to compare the results with those obtained from ammonia lines for a large number of massive clumps. Methods: Three 218 GHz transitions (JKAKC = 303-202, 322-221, and 321-220) of para-H2CO were observed with the 15 m James Clerk Maxwell Telescope (JCMT) toward 30 massive clumps of the Galactic disk at various stages of high-mass star formation. Using the RADEX non-LTE model, we derive the gas kinetic temperature modeling the measured para-H2CO 322-221/303-202 and 321-220/303-202 ratios. Results: The gas kinetic temperatures derived from the para-H2CO (321-220/303-202) line ratios range from 30 to 61 K with an average of 46 ± 9 K. A comparison of kinetic temperature derived from para-H2CO, NH3, and the dust emission indicates that in many cases para-H2CO traces a similar kinetic temperature to the NH3 (2, 2)/(1, 1) transitions and the dust associated with the HII regions. Distinctly higher temperatures are probed by para-H2CO in the clumps associated with outflows/shocks. Kinetic temperatures obtained from para-H2CO trace turbulence to a higher degree than NH3 (2, 2)/(1, 1) in the massive clumps. The non-thermal velocity dispersions of para-H2CO lines are positively correlated with the gas kinetic temperature. The massive clumps are significantly influenced by supersonic non-thermal motions. The reduced spectra (FITS files) are only

  13. HTP kinetics studies of the reactions of O(2 /sup 3/P/sub J/) atoms with H/sub 2/ and D/sub 2/ over wide temperature ranges

    Energy Technology Data Exchange (ETDEWEB)

    Marshall, P.; Fontijn, A.

    1987-12-15

    The O+H/sub 2/(1) and O+D/sub 2/(2) reactions have been investigated, using the high-temperature photochemistry (HTP) technique, over the 350 to 1420 and 390 to 1420 K temperature ranges, respectively. O(2 /sup 3/P/sub J/) atoms were generated from flash photolysis of CO/sub 2/ and monitored by time-resolved atomic resonance fluorescence with pulse counting. Above 430 K the rate coefficients are given by k/sub 1/(T) = 7.3 x 10/sup -21/ (T/K)/sup 2.93/ exp(-2980 K/T) cm/sup 3/ molecule/sup -1/ s/sup -1/ and k/sub 2/(T) = 3.1 x 10/sup -16/ (T/K)/sup 1.65/ exp (-5260 K/T) cm/sup 3/ molecule/sup -1/ s/sup -1/. Combination of our data with those from other experiments which isolated the reactions from secondary processes yields our recommendations k/sub 1/(T) = 1.5 x 10/sup -12/ exp (-3540 K/T)+3.7 x 10/sup -10/ exp (-7450 K/T) cm/sup 3/ molecule/sup -1/ s/sup -1/ (300 Kless than or equal toTless than or equal to2500 K) and k/sub 2/(T) = 1.4 x 10/sup -12/ exp(-4260 K/T) +2.9 x 10/sup -10/ exp (-7780 K/T) cm/sup 3/ molecule/sup -1/ s/sup -1/ (390 Kless than or equal toTless than or equal to1420 K). Accuracy assessments are discussed in the text. k/sub 1/(T), k/sub 2/(T), and the kinetic isotope effect compare well with calculations based on recent ICVT/LAG and CEQB ab initio methods, which suggest that the first terms of the double exponential expressions approximate the tunneling contributions.

  14. Evanescent Wave Atomic Mirror

    Science.gov (United States)

    Ghezali, S.; Taleb, A.

    2008-09-01

    A research project at the "Laboratoire d'électronique quantique" consists in a theoretical study of the reflection and diffraction phenomena via an atomic mirror. This poster presents the principle of an atomic mirror. Many groups in the world have constructed this type of atom optics experiments such as in Paris-Orsay-Villetaneuse (France), Stanford-Gaithersburg (USA), Munich-Heidelberg (Germany), etc. A laser beam goes into a prism with an incidence bigger than the critical incidence. It undergoes a total reflection on the plane face of the prism and then exits. The transmitted resulting wave out of the prism is evanescent and repulsive as the frequency detuning of the laser beam compared to the atomic transition δ = ωL-ω0 is positive. The cold atomic sample interacts with this evanescent wave and undergoes one or more elastic bounces by passing into backward points in its trajectory because the atoms' kinetic energy (of the order of the μeV) is less than the maximum of the dipolar potential barrier ℏΩ2/Δ where Ω is the Rabi frequency [1]. In fact, the atoms are cooled and captured in a magneto-optical trap placed at a distance of the order of the cm above the prism surface. The dipolar potential with which interact the slow atoms is obtained for a two level atom in a case of a dipolar electric transition (D2 Rubidium transition at a wavelength of 780nm delivered by a Titane-Saphir laser between a fundamental state Jf = l/2 and an excited state Je = 3/2). This potential is corrected by an attractive Van der Waals term which varies as 1/z3 in the Lennard-Jones approximation (typical atomic distance of the order of λ0/2π where λ0 is the laser wavelength) and in 1/z4 if the distance between the atom and its image in the dielectric is big in front of λ0/2π. This last case is obtained in a quantum electrodynamic calculation by taking into account an orthornormal base [2]. We'll examine the role of spontaneous emission for which the rate is inversely

  15. Tried and True: The Romance of the Atoms--Animated Atomic Attractions

    Science.gov (United States)

    Hibbitt, Catherine

    2010-01-01

    Since the formation of atomic bonds is active, the authors sought a way of learning through drama or kinetic activity. To achieve this goal, they developed an activity called Romance of the Atoms. The activity requires students to use computer-animation technology to develop short cartoons that explain atomic classification and bonds. This…

  16. Atomic energy

    CERN Multimedia

    1996-01-01

    Interviews following the 1991 co-operation Agreement between the Department of Atomic Energy (DAE) of the Government of India and the European Organization for Nuclear Research (CERN) concerning the participation in the Large Hadron Collider Project (LHC) . With Chidambaram, R, Chairman, Atomic Energy Commission and Secretary, Department of Atomic Energy, Department of Atomic Energy (DAE) of the Government of India and Professor Llewellyn-Smith, Christopher H, Director-General, CERN.

  17. Atom chips

    CERN Document Server

    Reichel, Jakob

    2010-01-01

    This book provides a stimulating and multifaceted picture of a rapidly developing field. The first part reviews fundamentals of atom chip research in tutorial style, while subsequent parts focus on the topics of atom-surface interaction, coherence on atom chips, and possible future directions of atom chip research. The articles are written by leading researchers in the field in their characteristic and individual styles.

  18. HCl yield and chemical kinetics study of the reaction of Cl atoms with CH3I at the 298K temperature using the infra-red tunable diode laser absorption spectroscopy.

    Science.gov (United States)

    Sharma, R C; Blitz, M; Wada, R; Seakins, P W

    2014-07-15

    Pulsed ArF excimer laser (193 nm)-CW infrared (IR) tunable diode laser Herriott type absorption spectroscopic technique has been made for the detection of product hydrochloric acid HCl. Absorption spectroscopic technique is used in the reaction chlorine atoms with methyl iodide (Cl+CH3I) to the study of kinetics on reaction Cl+CH3I and the yield of (HCl). The reaction of Cl+CH3I has been studied with the support of the reaction Cl+C4H10 (100% HCl) at temperature 298 K. In the reaction Cl+CH3I, the total pressure of He between 20 and 125 Torr at the constant concentration of [CH3I] 7.0×10(14) molecule cm(-3). In the present work, we estimated adduct formation is very important in the reaction Cl+CH3I and reversible processes as well and CH3I molecule photo-dissociated in the methyl [CH3] radical. The secondary chemistry has been studied as CH3+CH3ICl = product, and CH3I+CH3ICl = product2. The system has been modeled theoretically for secondary chemistry in the present work. The calculated and experimentally HCl yield nearly 65% at the concentration 1.00×10(14) molecule cm(-3) of [CH3I] and 24% at the concentration 4.0×10(15) molecule cm(-3) of [CH3I], at constant concentration 4.85×10(12) molecule cm(-3) of [CH3], and at 7.3×10(12) molecule cm(-3) of [Cl]. The pressure dependent also studied product of HCl at the constant [CH3], [Cl] and [CH3I]. The experimental results are also very good matching with the modelling work at the reaction CH3+CH3ICl = product (k = (2.75±0.35)×10(-10) s(-1)) and CH3I+CH3ICl = product2 (k = 1.90±0.15)×10(-12) s(-1). The rate coefficients of the reaction CH3+CH3ICl and CH3I+CH3ICl has been made in the present work. The experimental results has been studied by two method (1) phase locked and (2) burst mode.

  19. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  20. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  1. Kinetic Actviation Relaxation Technique

    CERN Document Server

    Béland, Laurent Karim; El-Mellouhi, Fedwa; Joly, Jean-François; Mousseau, Normand

    2011-01-01

    We present a detailed description of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si, self-interstitial diffusion in Fe and structural relaxation in amorphous silicon.

  2. Kinetic Interface

    DEFF Research Database (Denmark)

    2009-01-01

    A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises.......A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises....

  3. Atomic Calligraphy

    Science.gov (United States)

    Imboden, Matthias; Pardo, Flavio; Bolle, Cristian; Han, Han; Tareen, Ammar; Chang, Jackson; Christopher, Jason; Corman, Benjamin; Bishop, David

    2013-03-01

    Here we present a MEMS based method to fabricate devices with a small number of atoms. In standard semiconductor fabrication, a large amount of material is deposited, after which etching removes what is not wanted. This technique breaks down for structures that approach the single atom limit, as it is inconceivable to etch away all but one atom. What is needed is a bottom up method with single or near single atom precision. We demonstrate a MEMS device that enables nanometer position controlled deposition of gold atoms. A digitally driven plate is swept as a flux of gold atoms passes through an aperture. Appling voltages on four comb capacitors connected to the central plate by tethers enable nanometer lateral precision in the xy plane over 15x15 sq. microns. Typical MEMS structures have manufacturing resolutions on the order of a micron. Using a FIB it is possible to mill apertures as small as 10 nm in diameter. Assuming a low incident atomic flux, as well as an integrated MEMS based shutter with microsecond response time, it becomes possible to deposit single atoms. Due to their small size and low power consumption, such nano-printers can be mounted directly in a cryogenic system at ultrahigh vacuum to deposit clean quench condensed metallic structures.

  4. Kinetics and

    Directory of Open Access Journals (Sweden)

    Mojtaba Ahmadi

    2016-11-01

    Full Text Available The aqueous degradation of Reactive Yellow 84 (RY84 by potassium peroxydisulfate (K2S2O8 has been studied in laboratory scale experiments. The effect of the initial concentrations of potassium peroxydisulfate and RY84, pH and temperature on RY84 degradation were also examined. Experimental data were analyzed using first and second-order kinetics. The degradation kinetics of RY84 of the potassium peroxydisulfate process followed the second-order reaction kinetics. These rate constants have an extreme values similar to of 9.493 mM−1min−1 at a peroxydisulfate dose of 4 mmol/L. Thermodynamic parameters such as activation (Ea and Gibbs free energy (ΔG° were also evaluated. The negative value of ΔGo and Ea shows the spontaneous reaction natural conditions and exothermic nature.

  5. The Chemi-Ionization Processes in Slow Collisions of Rydberg Atoms with Ground State Atoms: Mechanism and Applications

    OpenAIRE

    Mihajlov, A. A.; Sreckovic, V. A.; Ignjatovic, Lj. M.; Klyucharev, A. N.

    2012-01-01

    In this article the history and the current state of research of the chemiionization processes in atom-Rydberg atom collisions is presented. The principal assumptions of the model of such processes based on the dipole resonance mechanism, as well as the problems of stochastic ionization in atom-Rydberg atom collisions, are exposed. The properties of the collision kinetics in atom beams of various types used in contemporary experimentations are briefly described. Results of the calculation of ...

  6. Physisorption kinetics

    CERN Document Server

    Kreuzer, Hans Jürgen

    1986-01-01

    This monograph deals with the kinetics of adsorption and desorption of molecules physisorbed on solid surfaces. Although frequent and detailed reference is made to experiment, it is mainly concerned with the theory of the subject. In this, we have attempted to present a unified picture based on the master equation approach. Physisorption kinetics is by no means a closed and mature subject; rather, in writing this monograph we intended to survey a field very much in flux, to assess its achievements so far, and to give a reasonable basis from which further developments can take off. For this reason we have included many papers in the bibliography that are not referred to in the text but are of relevance to physisorption. To keep this monograph to a reasonable size, and also to allow for some unity in the presentation of the material, we had to omit a number of topics related to physisorption kinetics. We have not covered to any extent the equilibrium properties of physisorbed layers such as structures, phase tr...

  7. Kinetic Biochemistry

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2003-03-01

    Full Text Available Mathematics and computer programming have a major contribution to chemistry. Two directions can be identified: one that searches and tries (rich to explain the structural binding and shape of the chemical compounds [1] with major applications in QSPR/QSAR studies [2], and applied sciences such as engineering of materials or agriculture [3]; the second direction is to models the kinetic processes that are involved in chemical reactions [4]. Many such models are available here. The present paper describes three variants of well the known kinetic models and presents the mathematical equations associated with them. The differential equations are numerically solved and fitted with MathCad program. [1] Diudea M., Gutman I., Jäntschi L., Molecular Topology, Nova Science, Huntington, New York, 332 p., 2001, 2002. [2] Diudea M. V., Ed., QSPR / QSAR Studies by Molecular Descriptors, Nova Science, Huntington, New York, 438 p., 2001. [3] Jäntschi L., Microbiology and Toxicology. Phytochemistry Studies (in Romanian, Amici, Cluj-Napoca, 184 p., 2003. [4] Jäntschi L., Unguresan M., Physical Chemistry. Molecular Kinetic and Dynamic (in Romanian, Mediamira, Cluj-Napoca, 159 p., 2001.

  8. How ambiguous is the local kinetic energy?

    Science.gov (United States)

    Anderson, James S M; Ayers, Paul W; Hernandez, Juan I Rodriguez

    2010-08-26

    The local kinetic energy and the closely related local electronic stress tensor are commonly used to elucidate chemical bonding patterns, especially for covalent bonds. We use three different approaches-transformation properties of the stress tensor, quasiprobability distributions, and the virial theorem from density-functional theory-to clarify the inherent ambiguity in these quantities, discussing the implications for analyses based on the local kinetic energy and stress tensor. An expansive-but not universal-family of local kinetic energy forms that includes the most common choices and is suitable for both chemical-bonding and atoms-in-molecule analysis is derived. A family of local electronic stress tensors is also derived. Several local kinetic energy functions that are mathematically justified, but unlikely to be conceptually useful, are derived. The implications of these forms for atoms-in-molecule analysis are discussed.

  9. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  10. A spherical, non-LTE, blanketed model stellar atmosphere for Phi CAS (FOIa)

    Science.gov (United States)

    Rosenzweig, Patricia

    By constructing a model atmosphere, the theoretical energy distribution of the emergent radiation that best matches the observed energy distribution of the star Phi Cassiopeiae is calculated; its effective temperature and surface gravity are thus derived. In order to use the pair method to derive the extinction curve for NGC 457 of which Phi Cas is a member, a new method is developed for choosing a lightly reddened comparison star, which consists of matching the equivalent widths of spectral features that are particularly strong and sensitive to temperature and luminosity. The intrinsic energy distribution of Phi Cas was determined from 1500 to 5800 A. A detailed new spherical model atmosphere was constructed. The equation of transfer was solved with the constraints of hydrostatic and pure radiative equilibrium. The statistical equilibrium of 10 to the 6th transitions was treated. Several tests have demonstrated this model to be reliable. Results imply a mass of 6.3 + or - 3.6 solar masses, which agrees with the mass of the main-sequence turnoff of NGC 457.

  11. STUDYING THE PHYSICAL CONDITIONS IN BE STAR DISKS USING NON-LTE RADIATIVE TRANSFER CODES

    Directory of Open Access Journals (Sweden)

    R. J. Halonen

    2010-01-01

    Full Text Available Las estrellas Be Clasicas son rotadores rÁpidos, estrellas masivas que exhiben varias caracterÍsticas observacionales distintas debido a la presencia de discos delgados de gas concentrados en el plano ecuatorial de la estrella. Para entender el mecanismo que gobierna el desarrollo de estos discos circunestelares, utilizamos códigos computacionales para crear modelos teóricos para estos objetos y su entorno y los comparamos con las observaciones de estrellas Be. El primer objetivo de este trabajo es la comparación de diferentes acercamientos usados en la creación de modelos teóricos de estrellas Be. Examinamos desarrollos independientes de códigos de equilibrio termodinámico no-local (N-ETL dise~nados para modelar ambientes circunestelares que resuelven simultáneamente los problemas de transporte radiativo, equilibrio térmico y equilibrio estadístico. Un análisis detallado de las diferencias y similitudes entre diferentes técnicas de transferencia radiativa puede proporcionar una valiosa comprensión acerca de los fenómenos físicos que gobiernan el desarrollo de los discos circunestelares de estrellas Be.

  12. Some Thoughts on the Role of non-LTE Physics in ICF

    Energy Technology Data Exchange (ETDEWEB)

    Colvin, J. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-03-07

    An effort to develop sub-critical-density high-Z metal-doped and pure metal foams as laser-driven x-ray sources is described. The main idea is that the laser beams preferentially heat the electrons, and if the plasma is sufficiently low density so that the heating rate is greater than the equilibration rate via electron-ion collisions, then the electron temperature in the plasma is much greater than the ion temperature as long as the laser is on. In such a situation the plasma is not in local thermal equilibrium (LTE), it heats supersonically and volumetrically, and the conversion efficiency of laser beam energy to multi-keV L-shell and K-shell radiation is much higher than what it would be in LTE plasma.

  13. Numerical methods for non-LTE line radiative transfer: Performance and convergence characteristics

    OpenAIRE

    Zadelhoff, van, G.-J.; Dullemond, C.P.; Tak, van der, C.; Yates, J. A.; Doty, S. D.; Ossenkopf, V.; Hogerheijde, M. R.; Juvela, M.; Wiesemeyer, H.; Schöier, F.L.

    2002-01-01

    Comparison is made between a number of independent computer programs for radiative transfer in molecular rotational lines. The test models are spherically symmetric circumstellar envelopes with a given density and temperature profile. The first two test models have a simple power law density distribution, constant temperature and a fictive 2-level molecule, while the other two test models consist of an inside-out collapsing envelope observed in rotational transitions of HCO+. For the 2-level ...

  14. Buprenorphine kinetics.

    Science.gov (United States)

    Bullingham, R E; McQuay, H J; Moore, A; Bennett, M R

    1980-11-01

    Buprenorphine kinetics was determined in surgical patients using radioimmunoassay. Buprenorphine was measured in the plasma of 24 patients who had received 0.3 mg buprenorphine intraoperatively. After 3 hr 10 of these patients then received a further 0.3 mg buprenorphine intravenously for postoperative pain relief, and 11 patients were given 0.3 mg intramuscularly; again, plasma levels were measured for 3 hr. The data fitted closely to a triexponential decay curve. There was a very fast initial phase, with a half-life (t1/2) of 2 min. The terminal t1/2 was slow, approximately 3 hr. Comparison of the kinetics of the same patient, awake and anesthetized, showed that the clearance was significantly lower in the anesthetized state. A notable feature of the drug given intramuscularly is rapid systemic availability, so that peaks are obtained in 2 to 5 min, and in 10 min the resulting levels are the same as for the intravenous and intramuscular routes.

  15. Atmospheric chemistry of CH3O(CF2CF2O)(n)CH3 (n=1-3): Kinetics and mechanism of oxidation initiated by Cl atoms and OH radicals, IR spectra, and global warmin potentials

    DEFF Research Database (Denmark)

    Andersen, Mads Peter Sulbæk; Hurley, MD; Wallington, TJ

    2004-01-01

    Smog chambers equipped with FTIR spectrometers were used to study the Cl atom and OH radical initiated oxidation of CH3O(CF2CF2O)(n)CH3 (n = 1-3) in 720 +/- 20 Torr of air at 296 +/- 3 K. Relative rate techniques were used to measure k(Cl + CH3O(CF2CF2O)(n)CH3) (3.7 +/- 10.7) x 10(-13) and k(OH +...

  16. Magnetic Trapping of Cold Bromine Atoms

    CERN Document Server

    Rennick, C J; Doherty, W G; Softley, T P

    2014-01-01

    Magnetic trapping of bromine atoms at temperatures in the milliKelvin regime is demonstrated for the first time. The atoms are produced by photodissociation of Br$_2$ molecules in a molecular beam. The lab-frame velocity of Br atoms is controlled by the wavelength and polarization of the photodissociation laser. Careful selection of the wavelength results in one of the pair of atoms having sufficient velocity to exactly cancel that of the parent molecule, and it remains stationary in the lab frame. A trap is formed at the null point between two opposing neodymium permanent magnets. Dissociation of molecules at the field minimum results in the slowest fraction of photofragments remaining trapped. After the ballistic escape of the fastest atoms, the trapped slow atoms are only lost by elastic collisions with the chamber background gas. The measured loss rate is consistent with estimates of the total cross section for only those collisions transferring sufficient kinetic energy to overcome the trapping potential...

  17. Magnetic trapping of cold bromine atoms.

    Science.gov (United States)

    Rennick, C J; Lam, J; Doherty, W G; Softley, T P

    2014-01-17

    Magnetic trapping of bromine atoms at temperatures in the millikelvin regime is demonstrated for the first time. The atoms are produced by photodissociation of Br2 molecules in a molecular beam. The lab-frame velocity of Br atoms is controlled by the wavelength and polarization of the photodissociation laser. Careful selection of the wavelength results in one of the pair of atoms having sufficient velocity to exactly cancel that of the parent molecule, and it remains stationary in the lab frame. A trap is formed at the null point between two opposing neodymium permanent magnets. Dissociation of molecules at the field minimum results in the slowest fraction of photofragments remaining trapped. After the ballistic escape of the fastest atoms, the trapped slow atoms are lost only by elastic collisions with the chamber background gas. The measured loss rate is consistent with estimates of the total cross section for only those collisions transferring sufficient kinetic energy to overcome the trapping potential.

  18. Kinetic buffers.

    Science.gov (United States)

    Alibrandi, Giuseppe; Fabbrizzi, Luigi; Licchelli, Maurizio; Puglisi, Antonio

    2015-01-12

    This paper proposes a new type of molecular device that is able to act as an inverse proton sponge to slowly decrease the pH inside a reaction vessel. This makes the automatic monitoring of the concentration of pH-sensitive systems possible. The device is a composite formed of an alkyl chloride, which kinetically produces acidity, and a buffer that thermodynamically modulates the variation in pH value. Profiles of pH versus time (pH-t plots) have been generated under various experimental conditions by computer simulation, and the device has been tested by carrying out automatic spectrophotometric titrations, without using an autoburette. To underline the wide variety of possible applications, this new system has been used to realize and monitor HCl uptake by a di-copper(II) bistren complex in a single run, in a completely automatic experiment. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of the acid-assisted substitution of the coordinated hydride: Mo vs W.

    Science.gov (United States)

    Algarra, Andrés G; Basallote, Manuel G; Fernández-Trujillo, M Jesús; Feliz, Marta; Guillamón, Eva; Llusar, Rosa; Sorribes, Ivan; Vicent, Cristian

    2010-07-05

    The molybdenum(IV) cluster hydrides of formula [Mo(3)S(4)H(3)(diphosphine)(3)](+) with diphosphine = 1,2-(bis)dimethylphosphinoethane (dmpe) or (+)-1,2-bis-(2R,5R)-2,5-(dimethylphospholan-1-yl)ethane ((R,R)-Me-BPE) have been isolated in moderate to high yields by reacting their halide precursors with borohydride. Complex [Mo(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) as well as its tungsten analogue are obtained in optically pure forms. Reaction of the incomplete cuboidal [M(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) (M = Mo, W) complex with acids in CH(2)Cl(2) solution shows kinetic features similar to those observed for the related incomplete cuboidal [W(3)S(4)H(3)(dmpe)(3)](+) cluster. However, there is a decrease in the value of the rate constants that is explained as a result of the higher steric effect of the diphosphine. The rate constants for the reaction of both clusters [M(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) (M = Mo, W) with HCl have similar values, thus indicating a negligible effect of the metal center on the kinetics of reaction of the hydrides coordinated to any of both transition metals.

  20. Atomic rivals

    Energy Technology Data Exchange (ETDEWEB)

    Goldschmidt, B.

    1990-01-01

    This book is a memoir of rivalries among the Allies over the bomb, by a participant and observer. Nuclear proliferation began in the uneasy wartime collaboration of the United States, England, Canada, and Free France to produce the atom bomb. Through the changes of history, a young French chemist had a role in almost every act of this international drama. This memoir is based on Goldschmidt's own recollections, interviews with other leading figures, and 3,000 pages of newly declassified documents in Allied archives. From his own start as Marie Curie's lab assistant, Goldschmidt's career was closely intertwined with Frances complicated rise to membership in the nuclear club. As a refugee from the Nazis, he became part of the wartime nuclear energy project in Canada and found himself the only French scientist to work (although briefly) on the American atom bomb project.

  1. Atomic physics

    Energy Technology Data Exchange (ETDEWEB)

    Livingston, A.E.; Kukla, K.; Cheng, S. [Univ. of Toledo, OH (United States)] [and others

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  2. Non-thermal hydrogen atoms in the terrestrial upper thermosphere.

    Science.gov (United States)

    Qin, Jianqi; Waldrop, Lara

    2016-12-06

    Model predictions of the distribution and dynamical transport of hydrogen atoms in the terrestrial atmosphere have long-standing discrepancies with ultraviolet remote sensing measurements, indicating likely deficiencies in conventional theories regarding this crucial atmospheric constituent. Here we report the existence of non-thermal hydrogen atoms that are much hotter than the ambient oxygen atoms in the upper thermosphere. Analysis of satellite measurements indicates that the upper thermospheric hydrogen temperature, more precisely the mean kinetic energy of the atomic hydrogen population, increases significantly with declining solar activity, contrary to contemporary understanding of thermospheric behaviour. The existence of hot hydrogen atoms in the upper thermosphere, which is the key to reconciling model predictions and observations, is likely a consequence of low atomic oxygen density leading to incomplete collisional thermalization of the hydrogen population following its kinetic energization through interactions with hot atomic or ionized constituents in the ionosphere, plasmasphere or magnetosphere.

  3. High-resolution kinetic energy distributions via doppler shift measurements

    Science.gov (United States)

    Xu, Z.; Koplitz, B.; Buelow, S.; Baugh, D.; Wittig, C.

    1986-07-01

    In photolysis/probe experiments using pulsed sources, time delay produces both spatial and directional bias in the fragment distributions, thus enabling well-resolved kinetic energy distributions to be obtained from Doppler shift measurements. Data are presented for H-atoms detected using two-photon ionization, and high S/N and laser-limited kinetic energy resolution are demonstrated.

  4. The Atomic orbitals of the topological atom

    OpenAIRE

    Ramos-Cordoba, Eloy; Salvador Sedano, Pedro

    2013-01-01

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These c...

  5. Atmospheric chemistry of HFE-7000 (CF(3)CF (2)CF (2)OCH (3)) and 2,2,3,3,4,4,4-heptafluoro-1-butanol (CF (3)CF (2)CF (2)CH (2)OH): kinetic rate coefficients and temperature dependence of reactions with chlorine atoms.

    Science.gov (United States)

    Díaz-de-Mera, Yolanda; Aranda, Alfonso; Bravo, Iván; Rodríguez, Diana; Rodríguez, Ana; Moreno, Elena

    2008-10-01

    The adverse environmental impacts of chlorinated hydrocarbons on the Earth's ozone layer have focused attention on the effort to replace these compounds by nonchlorinated substitutes with environmental acceptability. Hydrofluoroethers (HFEs) and fluorinated alcohols are currently being introduced in many applications for this purpose. Nevertheless, the presence of a great number of C-F bonds drives to atmospheric long-lived compounds with infrared absorption features. Thus, it is necessary to improve our knowledge about lifetimes and global warming potentials (GWP) for these compounds in order to get a complete evaluation of their environmental impact. Tropospheric degradation is expected to be initiated mainly by OH reactions in the gas phase. Nevertheless, Cl atoms reaction may also be important since rate constants are generally larger than those of OH. In the present work, we report the results obtained in the study of the reactions of Cl radicals with HFE-7000 (CF(3)CF(2)CF(2)OCH(3)) (1) and its isomer CF(3)CF(2)CF(2)CH(2)OH (2). Kinetic rate coefficients with Cl atoms have been measured using the discharge flow tube-mass spectrometric technique at 1 Torr of total pressure. The reactions of these chlorofluorocarbons (CFCs) substitutes have been studied under pseudo-first-order kinetic conditions in excess of the fluorinated compounds over Cl atoms. The temperature ranges were 266-333 and 298-353 K for reactions of HFE-7000 and CF(3)CF(2)CF(2)CH(2)OH, respectively. The measured room temperature rate constants were k(Cl+CF(3)CF(2)CF(2)OCH(3)) = (1.24 +/- 0.28) x 10(-13) cm(3) molecule(-1) s(-1)and k(Cl+CF(3)CF(2)CF(2)CH(2)OH) = (8.35 +/- 1.63) x 10(-13) cm(3) molecule(-1) s(-1) (errors are 2sigma + 10% to cover systematic errors). The Arrhenius expression for reaction 1 was k (1)(266-333 K) = (6.1 +/- 3.8) x 10(-13)exp[-(445 +/- 186)/T] cm(3) molecule(-1) s(-1) and k (2)(298-353 K) = (1.9 +/- 0.7) x 10(-12)exp[-(244 +/- 125)/T] cm(3) molecule(-1) s(-1) (errors

  6. Kinetic energy decomposition scheme based on information theory.

    Science.gov (United States)

    Imamura, Yutaka; Suzuki, Jun; Nakai, Hiromi

    2013-12-15

    We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios.

  7. Energy Conservation Tests of a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    Energy Technology Data Exchange (ETDEWEB)

    Stotler, D. P.; Chang, C. S.; Ku, S. H.; Lang, J.; Park, G.

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  8. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  9. Kinetic activation-relaxation technique

    Science.gov (United States)

    Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa; Joly, Jean-François; Mousseau, Normand

    2011-10-01

    We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe, and structural relaxation in a-Si (amorphous silicon).

  10. Kinetic activation-relaxation technique.

    Science.gov (United States)

    Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa; Joly, Jean-François; Mousseau, Normand

    2011-10-01

    We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe, and structural relaxation in a-Si (amorphous silicon).

  11. Reaction studies of hot silicon, germanium and carbon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Gaspar, P.P.

    1990-11-01

    The goal of this project was to increase the authors understanding of the interplay between the kinetic and electronic energy of free atoms and their chemical reactivity by answering the following questions: (1) what is the chemistry of high-energy carbon silicon and germanium atoms recoiling from nuclear transformations; (2) how do the reactions of recoiling carbon, silicon and germanium atoms take place - what are the operative reaction mechanisms; (3) how does the reactivity of free carbon, silicon and germanium atoms vary with energy and electronic state, and what are the differences in the chemistry of these three isoelectronic atoms This research program consisted of a coordinated set of experiments capable of achieving these goals by defining the structures, the kinetic and internal energy, and the charge states of the intermediates formed in the gas-phase reactions of recoiling silicon and germanium atoms with silane, germane, and unsaturated organic molecules, and of recoiling carbon atoms with aromatic molecules. The reactions of high energy silicon, germanium, and carbon atoms created by nuclear recoil were studied with substrates chosen so that their products illuminated the mechanism of the recoil reactions. Information about the energy and electronic state of the recoiling atoms at reaction was obtained from the variation in end product yields and the extent of decomposition and rearrangement of primary products (usually reactive intermediates) as a function of total pressure and the concentration of inert moderator molecules that remove kinetic energy from the recoiling atoms and can induce transitions between electronic spin states. 29 refs.

  12. Atomic magnetometer

    Science.gov (United States)

    Schwindt, Peter [Albuquerque, NM; Johnson, Cort N [Albuquerque, NM

    2012-07-03

    An atomic magnetometer is disclosed which uses a pump light beam at a D1 or D2 transition of an alkali metal vapor to magnetically polarize the vapor in a heated cell, and a probe light beam at a different D2 or D1 transition to sense the magnetic field via a polarization rotation of the probe light beam. The pump and probe light beams are both directed along substantially the same optical path through an optical waveplate and through the heated cell to an optical filter which blocks the pump light beam while transmitting the probe light beam to one or more photodetectors which generate electrical signals to sense the magnetic field. The optical waveplate functions as a quarter waveplate to circularly polarize the pump light beam, and as a half waveplate to maintain the probe light beam linearly polarized.

  13. High Atom Number in Microsized Atom Traps

    Science.gov (United States)

    2015-12-14

    Final Performance Report on ONR Grant N00014-12-1-0608 High atom number in microsized atom traps for the period 15 May 2012 through 14 September...TYPE Final Technical Report 3. DATES COVERED (From - To) 05/15/2012-09/14/2012 4. TITLE AND SUBTITLE High atom number in microsized atom traps...forces for implementing a small-footprint, large-number atom -chip instrument. Bichromatic forces rely on absorption and stimulated emission to produce

  14. Detecting Neutral Atoms on an Atom Chip

    OpenAIRE

    Wilzbach, M.; Haase, A.; Schwarz, M; Heine, D.; Wicker, K.; Liu, X; Brenner, K. -H.; Groth, S.; Fernholz, Th.; Hessmo, B.; Schmiedmayer, J.

    2006-01-01

    Detecting single atoms (qubits) is a key requirement for implementing quantum information processing on an atom chip. The detector should ideally be integrated on the chip. Here we present and compare different methods capable of detecting neutral atoms on an atom chip. After a short introduction to fluorescence and absorption detection we discuss cavity enhanced detection of single atoms. In particular we concentrate on optical fiber based detectors such as fiber cavities and tapered fiber d...

  15. Growth kinetics of step edges on celestite (0 0 1) surfaces as a function of temperature, saturation state, ionic strength, and aqueous strontium:sulfate ratio: An in-situ atomic force microscopy study

    Science.gov (United States)

    Bracco, Jacquelyn N.; Gooijer, Yiscka; Higgins, Steven R.

    2016-02-01

    Step velocities on the celestite (0 0 1) surface have been measured as a function of temperature (23-45 °C), saturation state (S = 1.1-2.2), ionic strength (I = 0.01, 0.06, and 0.1 M), and aqueous strontium:sulfate ratio (r = 0.01-100) using atomic force microscopy (AFM). Celestite growth hillocks were flanked by [0 1 0]-aligned step edges, which are polar, and step edges vicinal to , which are non-polar. [0 1 0] step velocities increased with temperature and saturation state, however step velocities did not vary significantly with ionic strength. Step velocities were non-linear with saturation state, suggesting a change in mechanism at high S as compared with low S. At constant S, the step velocities were maximized at r = 1 and decreased significantly at extreme r, demonstrating the governing role of solute stoichiometry. We successfully fit the step velocity data as a function of r using the Stack and Grantham (2010) nucleation and propagation model. Based on the results as a function of ionic strength and r, the mechanism at low S is likely ion-by-ion attachment to the step with an activation energy of 75 (±10) kJ mol-1. At high S the mechanism is a combination of the one at low S and possibly attachment of a neutral species such as an ion pair with an activation energy of 43 (±9) kJ mol-1.

  16. Fundamental aspects of plasma chemical physics kinetics

    CERN Document Server

    Capitelli, Mario; Colonna, Gianpiero; Esposito, Fabrizio; Gorse, Claudine; Hassouni, Khaled; Laricchiuta, Annarita; Longo, Savino

    2016-01-01

    Describing non-equilibrium "cold" plasmas through a chemical physics approach, this book uses the state-to-state plasma kinetics, which considers each internal state as a new species with its own cross sections. Extended atomic and molecular master equations are coupled with Boltzmann and Monte Carlo methods to solve the electron energy distribution function. Selected examples in different applied fields, such as microelectronics, fusion, and aerospace, are presented and discussed including the self-consistent kinetics in RF parallel plate reactors, the optimization of negative ion sources and the expansion of high enthalpy flows through nozzles of different geometries. The book will cover the main aspects of the state-to-state kinetic approach for the description of nonequilibrium cold plasmas, illustrating the more recent achievements in the development of kinetic models including the self-consistent coupling of master equations and Boltzmann equation for electron dynamics. To give a complete portrayal, the...

  17. Cooling Atoms with a Moving One-Way Barrier

    CERN Document Server

    Schoene, Elizabeth A; Steck, Daniel A; 10.1103/PhysRevA.82.023419

    2010-01-01

    We implement and demonstrate the effectiveness of a cooling scheme using a moving, all-optical, one-way barrier to cool a sample of $^{87}$Rb atoms, achieving nearly a factor of 2 reduction in temperature. The one-way barrier, composed of two focused, Gaussian laser beams, allows atoms incident on one side to transmit, while reflecting atoms incident on the other. The one-way barrier is adiabatically swept through a sample of atoms contained in a far-off-resonant, single-beam, optical dipole trap that forms a nearly harmonic trapping potential. As the barrier moves longitudinally through the potential, atoms become trapped to one side of the barrier with reduced kinetic energy. The adiabatic translation of the barrier leaves the atoms at the bottom of the trapping potential, only minimally increasing their kinetic energy.

  18. Relativistic Scott correction for atoms and molecules

    DEFF Research Database (Denmark)

    Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang Ludwig

    2010-01-01

    We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here, are of ......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here......, are of semiclassical nature. Our result on atoms and molecules is proved from a general semiclassical estimate for relativistic operators with potentials with Coulomb-like singularities. This semiclassical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains a unified treatment...

  19. Influence of Inelastic Collisions with Hydrogen Atoms on the Formation of Al I and Si I Lines in Stellar Spectra

    CERN Document Server

    Mashonkina, Lyudmila; Shi, Jianrong

    2016-01-01

    The non-LTE line formation for Al I and Si I was calculated with model atmospheres corresponding to F-G-K type stars of different metallicity. To account for inelastic collisions with H I, for the first time we applied the cross sections calculated by Belyaev et al. using model approaches within the formalism of the Born-Oppenheimer quantum theory. For Al I non-LTE leads to overionization in the line formation layers and to weakened spectral lines, in line with earlier non-LTE studies. However, in contrast to the previuos studies, our results predict smaller magnitude of the non-LTE effects for the subordinate lines. Owing to large cross sections, the ion-pair production and mutual neutralization processes Al I(nl) + H I(1s) $\\leftrightarrow$ Al~II(3s^2) + H^- provide a close coupling of high-excitation Al I levels to the Al II ground state, which causes smaller deviations from the TE populations compared to the case of pure electron collisions. For three metal-poor stars, the Al abundance was determined from...

  20. Research in chemical kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Rowland, F.S.

    1991-01-01

    This report contains sections on the reaction of chlorine atoms with 1,1,1,2-terafluoroethane, abstraction reactions by thermal chlorine atoms with hfc-134a, and chlorine atom reactions with vinyl bromide.

  1. Effect of interface kinetics on the eutectic growth

    Institute of Scientific and Technical Information of China (English)

    LI Jinfu; ZHOU Yaohe

    2005-01-01

    The atom-attachment kinetics at the solid-liquid interface was incorporated into the eutectic growth theory. The dependence of kinetic undercooling on the structure of the eutectic phases was investigated. Due to the introduction of the kinetic effect, the coupled eutectic growth can proceed in a wider undercooling range, but the growth velocity decreases while the minimum eutectic lamellar spacing remains unchanged. The proportion of kinetic undercooling to the total undercooling is dependent not only on the growth velocity, but also on the phase diagram. Calculation indicated that the proportion decreases as the crystallization temperature range of single eutectic phase at the eutectic composition enlarges.

  2. Effect of energetic oxygen atoms on neutral density models.

    Science.gov (United States)

    Rohrbaugh, R. P.; Nisbet, J. S.

    1973-01-01

    The dissociative recombination of O2(+) and NO(+) in the F region results in the production of atomic oxygen and atomic nitrogen with substantially greater kinetic energy than the ambient atoms. In the exosphere these energetic atoms have long free paths. They can ascend to altitudes of several thousand kilometers and can travel horizontally to distances of the order of the earth's radius. The distribution of energetic oxygen atoms is derived by means of models of the ion and neutral densities for quiet and disturbed solar conditions. A distribution technique is used to study the motion of the atoms in the collision-dominated region. Ballistic trajectories are calculated in the spherical gravitational field of the earth. The present calculations show that the number densities of energetic oxygen atoms predominate over the ambient atomic oxygen densities above 1000 km under quiet solar conditions and above 1600 km under disturbed solar conditions.

  3. "Bohr's Atomic Model."

    Science.gov (United States)

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  4. The atomic orbitals of the topological atom.

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Salvador, Pedro; Mayer, István

    2013-06-07

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure.

  5. Concepts of radial and angular kinetic energies

    DEFF Research Database (Denmark)

    Dahl, Jens Peder; Schleich, W.P.

    2002-01-01

    We consider a general central-field system in D dimensions and show that the division of the kinetic energy into radial and angular parts proceeds differently in the wave-function picture and the Weyl-Wigner phase-space picture, Thus, the radial and angular kinetic energies are different quantiti...... in the two pictures, containing different physical information, but the relation between them is well defined. We discuss this relation and illustrate its nature by examples referring to a free particle and to a ground-state hydrogen atom....

  6. Observation of Atom-Wave Beats Using a Kerr Modulator for Atom Waves.

    Science.gov (United States)

    Décamps, B; Gillot, J; Vigué, J; Gauguet, A; Büchner, M

    2016-02-01

    A phase modulation puts the atom in a coherent superposition of quantum states with different kinetic energies. We have detected the interference of such modulated waves at the output of our atom interferometer, and we have observed beats at the difference of the modulation frequencies and its harmonics, in good agreement with theory. The phase modulations were produced by a Kerr phase modulator, i.e., by the propagation of the atom wave in a time-dependent electric field. An extension of this technique to electron interferometry should open the way to very high temporal resolution in electron microscopy.

  7. Aluminum corrosion product release kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, Matt, E-mail: Matthew.Edwards@cnl.ca; Semmler, Jaleh; Guzonas, Dave; Chen, Hui Qun; Toor, Arshad; Hoendermis, Seanna

    2015-07-15

    Highlights: • Release of Al corrosion product was measured in simulated post-LOCA sump solutions. • Increased boron was found to enhance Al release kinetics at similar pH. • Models of Al release as functions of time, temperature, and pH were developed. - Abstract: The kinetics of aluminum corrosion product release was examined in solutions representative of post-LOCA sump water for both pressurized water and pressurized heavy-water reactors. Coupons of AA 6061 T6 were exposed to solutions in the pH 7–11 range at 40, 60, 90 and 130 °C. Solution samples were analyzed by inductively coupled plasma atomic emission spectroscopy, and coupon samples were analyzed by secondary ion mass spectrometry. The results show a distinct “boron effect” on the release kinetics, expected to be caused by an increase in the solubility of the aluminum corrosion products. New models were developed to describe both sets of data as functions of temperature, time, and pH (where applicable)

  8. Non-Isothermal Kinetics.

    Science.gov (United States)

    Brown, M. E.; Phillpotts, C. A. R.

    1978-01-01

    Discusses the principle of nonisothermal kinetics and some of the factors involved in such reactions, especially when considering the reliability of the kinetic parameters, compared to those of isothermal conditions. (GA)

  9. Atomic phase diagram

    Institute of Scientific and Technical Information of China (English)

    LI Shichun

    2004-01-01

    Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.

  10. Signals from dark atom formation in halos

    CERN Document Server

    Pearce, Lauren; Kusenko, Alexander

    2015-01-01

    We consider indirect detection signals of atomic dark matter, with a massive dark photon which mixes kinetically with hypercharge. In significant regions of parameter space, dark matter remains at least partially ionized today, and dark atom formation can occur efficiently in dense regions, such as the centers of galactic halos. The formation of dark atoms is accompanied by emission of a dark photon, which can subsequently decay into Standard Model particles. We discuss the expected signal strength and compare it to that of annihilating dark matter. As a case study, we explore the possibility that dark atom formation can account for the observed 511 keV line and outline the relevant parameter space.

  11. Cold Matter Assembled Atom-by-Atom

    CERN Document Server

    Endres, Manuel; Keesling, Alexander; Levine, Harry; Anschuetz, Eric R; Krajenbrink, Alexandre; Senko, Crystal; Vuletic, Vladan; Greiner, Markus; Lukin, Mikhail D

    2016-01-01

    The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a novel platform for the deterministic preparation of regular arrays of individually controlled cold atoms. In our approach, a measurement and feedback procedure eliminates the entropy associated with probabilistic trap occupation and results in defect-free arrays of over 50 atoms in less than 400 ms. The technique is based on fast, real-time control of 100 optical tweezers, which we use to arrange atoms in desired geometric patterns and to maintain these configurations by replacing lost atoms with surplus atoms from a reservoir. This bottom-up approach enables controlled engineering of scalable many-body systems for quantum information processing, quantum simulations, and precision measurements.

  12. Methods of nonlinear kinetics

    OpenAIRE

    Gorban, A. N.; Karlin, I.V.

    2003-01-01

    Nonlinear kinetic equations are reviewed for a wide audience of specialists and postgraduate students in physics, mathematical physics, material science, chemical engineering and interdisciplinary research. Contents: The Boltzmann equation, Phenomenology and Quasi-chemical representation of the Boltzmann equation, Kinetic models, Discrete velocity models, Direct simulation, Lattice Gas and Lattice Boltzmann models, Minimal Boltzmann models for flows at low Knudsen number, Other kinetic equati...

  13. Reaction kinetics of bond rotations in graphene

    KAUST Repository

    Skowron, Stephen T.

    2016-04-12

    The formation and healing processes of the fundamental topological defect in graphitic materials, the Stone-Wales (SW) defect, are brought into a chemical context by considering the rotation of a carbon-carbon bond as chemical reaction. We investigate the rates and mechanisms of these SW transformations in graphene at the atomic scale using transmission electron microscopy. We develop a statistical atomic kinetics formalism, using direct observations obtained under different conditions to determine key kinetic parameters of the reactions. Based on the obtained statistics we quantify thermally and irradiation induced routes, identifying a thermal process of healing with an activation energy consistent with predicted adatom catalysed mechanisms. We discover exceptionally high rates for irradiation induced SW healing, incompatible with the previously assumed mechanism of direct knock-on damage and indicating the presence of an efficient nonadiabatic coupling healing mechanism involving beam induced electronic excitations of the SW defect.

  14. Atomic hydrogen interaction with Ru(1010).

    Science.gov (United States)

    Vesselli, E; Comelli, G; Rosei, R

    2004-05-01

    The interaction of atomic hydrogen with clean and deuterium precovered Ru(1010) was studied by means of temperature-programmed desorption (TPD) spectroscopy. Compared to molecular hydrogen experiments, after exposure of the clean surface to gas-phase atomic hydrogen at 90 K, two additional peaks grow in the desorption spectra at 115 and 150 K. The surface saturation coverage, determined by equilibrium between abstraction and adsorption reactions, is 2.5 monolayers. Preadsorbed deuterium abstraction experiments with gas-phase atomic hydrogen show that a pure Eley-Rideal mechanism is not involved in the process, while a hot atom (HA) kinetics describes well the reaction. By least-squares fitting of the experimental data, a simplified HA kinetic model yields an abstraction cross section value of 0.5 +/- 0.2 angstroms2. The atomic hydrogen interaction with an oxygen precovered surface was also studied by means of both TPD and x-ray photoelectron spectroscopy: oxygen hydrogenation and water production take place already at very low temperature (90 K).

  15. Particle beam technology for control of atomic-bonding state in materials

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, Junzo [Kyoto Univ. (Japan). Faculty of Engineering

    1997-03-01

    The atomic-bonding state in materials can be controlled through `kinetic bonding` process by energetic particle beams which have a sufficient atomic kinetic energy. In order to clarify the `kinetic bonding` process the negative-ion beam deposition is considered as an ideal method because the negative ion has no additional active energies. Sputter type heavy negative-ion sources can be used for this purpose. Carbon films prepared by carbon negative-ion beam deposition have a strong dependency of the film properties on ion beam kinetic energy and have a quite high thermal conductivity which is comparable to that of the IIb diamond at a kinetic energy of 50-100 eV/atom. It suggests that new or metastable materials could be formed through the `kinetic bonding` process. Negative-ion beams can also be used for ion implantation, in which charging problems are perfectly reduced. (author)

  16. Time dependent atomic processes in discharge produced low Z plasma

    Science.gov (United States)

    Yuyama, M.; Sasaki, T.; Horioka, K.; Kawamura, T.

    2008-05-01

    The z-pinch simulation have been performed with magneto-hydro dynamics and atomic population kinetics codes. A factor associated with transient atomic processes was proposed. The atomic transient degrees of dopant lithium in hydrogen plasma were calculated with initial plasma densities of 1.0 × 1016 ~ 5.0 × 1017cm-3. The higher initial plasma density is, the lower is the transient degree generally. It is also found that the transient properties of the atomic processes are sensitive to ionization energy and electron temperature.

  17. Kinetics and spectroscopy of low temperature plasmas

    CERN Document Server

    Loureiro, Jorge

    2016-01-01

    This is a comprehensive textbook designed for graduate and advanced undergraduate students. Both authors rely on more than 20 years of teaching experience in renowned Physics Engineering courses to write this book addressing the students’ needs. Kinetics and Spectroscopy of Low Temperature Plasmas derives in a full self-consistent way the electron kinetic theory used to describe low temperature plasmas created in the laboratory with an electrical discharge, and presents the main optical spectroscopic diagnostics used to characterize such plasmas. The chapters with the theoretical contents make use of a deductive approach in which the electron kinetic theory applied to plasmas with basis on the electron Boltzmann equation is derived from the basic concepts of Statistical and Plasma Physics. On the other hand, the main optical spectroscopy diagnostics used to characterize experimentally such plasmas are presented and justified from the point of view of the Atomic and Molecular Physics. Low temperature plasmas...

  18. A simple theory of protein folding kinetics

    CERN Document Server

    Pande, Vijay S

    2010-01-01

    We present a simple model of protein folding dynamics that captures key qualitative elements recently seen in all-atom simulations. The goals of this theory are to serve as a simple formalism for gaining deeper insight into the physical properties seen in detailed simulations as well as to serve as a model to easily compare why these simulations suggest a different kinetic mechanism than previous simple models. Specifically, we find that non-native contacts play a key role in determining the mechanism, which can shift dramatically as the energetic strength of non-native interactions is changed. For protein-like non-native interactions, our model finds that the native state is a kinetic hub, connecting the strength of relevant interactions directly to the nature of folding kinetics.

  19. Atomic mobility in energetic cluster deposition

    Institute of Scientific and Technical Information of China (English)

    PAN Zheng-Ying; WANG Yue-Xia; WEI Qi; LI Zhi-Jie; ZHOU Liang; ZHANG Liang-Kun

    2004-01-01

    This paper tries to outline the influence of atomic mobility on the initial fabrication of thin films formed by LECBD. Based on our recent studies on low-energy cluster beam deposition (LECBD) by molecular dynamics simulation, two examples, the deposition of small carbon clusters on Si and diamond surfaces and Al clusters on Ni substrate, were mainly discussed. The impact energy of the cluster ranges from 0.1 eV to 100 eV. In the former case,the mobility and the lateral migration of surface atoms, especially the recoil atoms, are enhanced with increasing the impact energy, which promote the film to be smoother and denser. For the latter case, the transverse kinetic energy of cluster atoms, caused mainly by the collision between moving cluster atoms, dominates the lateral spread of cluster atoms on the surface, which is contributive to layer-by-layer growth of thin films. Our result is consistent with the experimental observations that the film structure is strongly dependent on the impact energy. In addition, it elucidates that the atomic mobility takes a leading role in the structure characteristic of films formed by LECBD.

  20. Neutral atom traps.

    Energy Technology Data Exchange (ETDEWEB)

    Pack, Michael Vern

    2008-12-01

    This report describes progress in designing a neutral atom trap capable of trapping sub millikelvin atom in a magnetic trap and shuttling the atoms across the atom chip from a collection area to an optical cavity. The numerical simulation and atom chip design are discussed. Also, discussed are preliminary calculations of quantum noise sources in Kerr nonlinear optics measurements based on electromagnetically induced transparency. These types of measurements may be important for quantum nondemolition measurements at the few photon limit.

  1. Atom Lithography with a Chromium Atomic Beam

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wen-Tao; LI Tong-Bao

    2006-01-01

    @@ Direct write atom lithography is a new technique in which resonant light is used to pattern an atomic beam and the nanostructures are formed when the atoms deposit on the substrate. We design an experiment setup to fabricate chromium nanolines by depositing an atomic beam of 52 Cr through an off-resonant laser standing wave with the wavelength of 425.55 nm onto a silicon substrate. The resulting nanolines exhibit a period of 215 ± 3 nm with height of 1 nm.

  2. Air plasma kinetics under the influence of sprites

    OpenAIRE

    Gordillo Vázquez, Francisco J.

    2008-01-01

    A full time-dependent kinetic study is presented for the main microscopic collisional and radiative processes underlying the optical flashes associated with an impulsive (τ = 5 μs) discharge in the form of a single sprite streamer passing through an air region of the mesosphere at three different altitudes (63, 68 and 78 km). The kinetic formalism developed includes the coupling of the rate equations of each of the different species considered (electrons, ions, atoms and molecules) with the B...

  3. Kinetic theory the nature of gases and of heat

    CERN Document Server

    Brush, Stephen G

    1965-01-01

    Kinetic Theory, Volume I: The Nature of Gases and of Heat covers the developments in area of kinetic theory, statistical mechanics, and thermodynamics. This book is organized into two parts encompassing 11 chapters. The book starts with an overview of the history of atomism, the caloric theory, the conservation of energy, the virial theorem, and atomic magnitudes. The second part deals first with the delineation of observed phenomena of motions through the repulsion theory. This part also considers other forces of nature, including fire and heat, with emphasis on the nature of motion of these

  4. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  5. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  6. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu

    2017-09-01

    A nano - scale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon - atom interactions . A neutral - atom platf orm based on this microfabrication technology will be pre - aligned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano - waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  7. Atomic Particle Detection, Understanding the Atom Series.

    Science.gov (United States)

    Hellman, Hal

    This booklet is one of the booklets in the "Understanding the Atom Series" published by the U. S. Atomic Energy Commission for high school science teachers and their students. The instruments used to detect both particles and electromagnetic radiation that emerge from the nucleus are described. The counters reviewed include ionization chambers,…

  8. Kinetics of methane fermentation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Y. R.; Hashimoto, A. G.

    1978-01-01

    The kinetics on methane fermentation are described using published data for livestock residue, sewage sludge, and municipal refuse. Methods are presented to determine the kinetic constants and the finally attainable methane production using steady-state methane production data. The effects of temperature, loading rate, and influent substrate concentration on methane fermentation kinetics are discussed. These relationships were used to predict the rate of methane production of a pilot-scale fermentor with excellent results.

  9. Introduction to chemical kinetics

    CERN Document Server

    Soustelle, Michel

    2013-01-01

    This book is a progressive presentation of kinetics of the chemical reactions. It provides complete coverage of the domain of chemical kinetics, which is necessary for the various future users in the fields of Chemistry, Physical Chemistry, Materials Science, Chemical Engineering, Macromolecular Chemistry and Combustion. It will help them to understand the most sophisticated knowledge of their future job area. Over 15 chapters, this book present the fundamentals of chemical kinetics, its relations with reaction mechanisms and kinetic properties. Two chapters are then devoted to experimental re

  10. Principles of chemical kinetics

    CERN Document Server

    House, James E

    2007-01-01

    James House's revised Principles of Chemical Kinetics provides a clear and logical description of chemical kinetics in a manner unlike any other book of its kind. Clearly written with detailed derivations, the text allows students to move rapidly from theoretical concepts of rates of reaction to concrete applications. Unlike other texts, House presents a balanced treatment of kinetic reactions in gas, solution, and solid states. The entire text has been revised and includes many new sections and an additional chapter on applications of kinetics. The topics covered include quantitative rela

  11. Jellium-with-gap model applied to semilocal kinetic functionals

    Science.gov (United States)

    Constantin, Lucian A.; Fabiano, Eduardo; Śmiga, Szymon; Della Sala, Fabio

    2017-03-01

    We investigate a highly nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the static linear response theory and the simplest semilocal model for the local band gap, we derive a nonempirical generalized gradient approximation (GGA) of the kinetic energy. This GGA kinetic-energy functional is remarkably accurate for the description of weakly interacting molecular systems within the subsystem formulation of density functional theory.

  12. Atomic covalent functionalization of graphene.

    Science.gov (United States)

    Johns, James E; Hersam, Mark C

    2013-01-15

    Although graphene's physical structure is a single atom thick, two-dimensional, hexagonal crystal of sp(2) bonded carbon, this simple description belies the myriad interesting and complex physical properties attributed to this fascinating material. Because of its unusual electronic structure and superlative properties, graphene serves as a leading candidate for many next generation technologies including high frequency electronics, broadband photodetectors, biological and gas sensors, and transparent conductive coatings. Despite this promise, researchers could apply graphene more routinely in real-world technologies if they could chemically adjust graphene's electronic properties. For example, the covalent modification of graphene to create a band gap comparable to silicon (∼1 eV) would enable its use in digital electronics, and larger band gaps would provide new opportunities for graphene-based photonics. Toward this end, researchers have focused considerable effort on the chemical functionalization of graphene. Due to its high thermodynamic stability and chemical inertness, new methods and techniques are required to create covalent bonds without promoting undesirable side reactions or irreversible damage to the underlying carbon lattice. In this Account, we review and discuss recent theoretical and experimental work studying covalent modifications to graphene using gas phase atomic radicals. Atomic radicals have sufficient energy to overcome the kinetic and thermodynamic barriers associated with covalent reactions on the basal plane of graphene but lack the energy required to break the C-C sigma bonds that would destroy the carbon lattice. Furthermore, because they are atomic species, radicals substantially reduce the likelihood of unwanted side reactions that confound other covalent chemistries. Overall, these methods based on atomic radicals show promise for the homogeneous functionalization of graphene and the production of new classes of two

  13. Atomic Covalent Functionalization of Graphene

    Science.gov (United States)

    Johns, James E.; Hersam, Mark C.

    2012-01-01

    Conspectus Although graphene’s physical structure is a single atom thick, two-dimensional, hexagonal crystal of sp2 bonded carbon, this simple description belies the myriad interesting and complex physical properties attributed to this fascinating material. Because of its unusual electronic structure and superlative properties, graphene serves as a leading candidate for many next generation technologies including high frequency electronics, broadband photodetectors, biological and gas sensors, and transparent conductive coatings. Despite this promise, researchers could apply graphene more routinely in real-world technologies if they could chemically adjust graphene’s electronic properties. For example, the covalent modification of graphene to create a band gap comparable to silicon (~1 eV) would enable its use in digital electronics, and larger band gaps would provide new opportunities for graphene-based photonics. Towards this end, researchers have focused considerable effort on the chemical functionalization of graphene. Due to its high thermodynamic stability and chemical inertness, new methods and techniques are required to create covalent bonds without promoting undesirable side reactions or irreversible damage to the underlying carbon lattice. In this Account, we review and discuss recent theoretical and experimental work studying covalent modifications to graphene using gas phase atomic radicals. Atomic radicals have sufficient energy to overcome the kinetic and thermodynamic barriers associated with covalent reactions on the basal plane of graphene but lack the energy required to break the C-C sigma bonds that would destroy the carbon lattice. Furthermore, because they are atomic species, radicals substantially reduce the likelihood of unwanted side reactions that confound other covalent chemistries. Overall, these methods based on atomic radicals show promise for the homogeneous functionalization of graphene and the production of new classes of two

  14. Influence of Atomic Motion on a Microlaser in an Optical Standing-Wave Cavity

    Institute of Scientific and Technical Information of China (English)

    张敬涛; 冯勋立; 张文琦; 徐至展

    2002-01-01

    We study the microlaser in an optical standing-wave cavity injected with two-level atoms. The results have shown the obvious infIuence of atomic centre-of-mass motion on the microlaser, such as the photon distribution, the linewidth and the frequency shift. It was found that when the momentum of atoms is comparable to that of photons, the influence of atomic motion is dominated and the number of photons in the microlaser can be greatly enhanced, owing to part of the atomic kinetic energy being transferred to the resonator. This work provides a comparison of the related studies on the atomic motion under special assumptions.

  15. Atomic Rydberg Reservoirs for Polar Molecules

    CERN Document Server

    Zhao, Bo; Pupillo, Guido; Zoller, Peter

    2011-01-01

    We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the \\mu K regime by cold atoms.

  16. Atomic Rydberg Reservoirs for Polar Molecules

    Science.gov (United States)

    Zhao, B.; Glaetzle, A. W.; Pupillo, G.; Zoller, P.

    2012-05-01

    We discuss laser-dressed dipolar and van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the μK regime by cold atoms.

  17. Presenting the Bohr Atom.

    Science.gov (United States)

    Haendler, Blanca L.

    1982-01-01

    Discusses the importance of teaching the Bohr atom at both freshman and advanced levels. Focuses on the development of Bohr's ideas, derivation of the energies of the stationary states, and the Bohr atom in the chemistry curriculum. (SK)

  18. Ultrafast probing of ejection dynamics of Rydberg atoms and molecular fragments from electronically excited helium nanodroplets.

    Science.gov (United States)

    Bünermann, Oliver; Kornilov, Oleg; Haxton, Daniel J; Leone, Stephen R; Neumark, Daniel M; Gessner, Oliver

    2012-12-07

    The ejection dynamics of Rydberg atoms and molecular fragments from electronically excited helium nanodroplets are studied with time-resolved extreme ultraviolet ion imaging spectroscopy. At excitation energies of 23.6 ± 0.2 eV, Rydberg atoms in n = 3 and n = 4 states are ejected on different time scales and with significantly different kinetic energy distributions. Specifically, n = 3 Rydberg atoms are ejected with kinetic energies as high as 0.85 eV, but their appearance is delayed by approximately 200 fs. In contrast, n = 4 Rydberg atoms appear within the time resolution of the experiment with considerably lower kinetic energies. Major features in the Rydberg atom kinetic energy distributions for both principal quantum numbers can be described within a simple elastic scattering model of localized perturbed atomic Rydberg atoms that are expelled from the droplet due to their repulsive interaction with the surrounding helium bath. Time-dependent kinetic energy distributions of He(2) (+) and He(3) (+) ions are presented that support the formation of molecular ions in an indirect droplet ionization process and the ejection of neutral Rydberg dimers on a similar time scale as the n = 3 Rydberg atoms.

  19. Single Atom Plasmonic Switch

    OpenAIRE

    Emboras, Alexandros; Niegemann, Jens; Ma, Ping; Haffner, Christian; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2015-01-01

    The atom sets an ultimate scaling limit to Moores law in the electronics industry. And while electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling-similar to electronics-is only limited by the atom. More precisely, we introduce an electrically controlled single atom plasmonic switch. The switch allows for fast and reproducible switching by means of the relocation of an individ...

  20. Atomic Scale Plasmonic Switch

    OpenAIRE

    Emboras, A.; Niegemann, J.; Ma, P.; Haffner, C; Pedersen, A.; Luisier, M.; Hafner, C.; Schimmel, T.; Leuthold, J.

    2016-01-01

    The atom sets an ultimate scaling limit to Moore’s law in the electronics industry. While electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling, similar to electronics, is only limited by the atom. More precisely, we introduce an electrically controlled plasmonic switch operating at the atomic scale. The switch allows for fast and reproducible switching by means of the relocat...

  1. Atoms Talking to SQUIDs

    CERN Document Server

    Hoffman, J E; Kim, Z; Wood, A K; Anderson, J R; Dragt, A J; Hafezi, M; Lobb, C J; Orozco, L A; Rolston, S L; Taylor, J M; Vlahacos, C P; Wellstood, F C

    2011-01-01

    We present a scheme to couple trapped $^{87}$Rb atoms to a superconducting flux qubit through a magnetic dipole transition. We plan to trap atoms on the evanescent wave outside an ultrathin fiber to bring the atoms to less than 10 $\\mu$m above the surface of the superconductor. This hybrid setup lends itself to probing sources of decoherence in superconducting qubits. Our current plan has the intermediate goal of coupling the atoms to a superconducting LC resonator.

  2. Atomic Storage States

    Institute of Scientific and Technical Information of China (English)

    汪凯戈; 朱诗尧

    2002-01-01

    We present a complete description of atomic storage states which may appear in the electromagnetically induced transparency (EIT). The result shows that the spatial coherence has been included in the atomic collective operators and the atomic storage states. In some limits, a set of multimode atomic storage states has been established in correspondence with the multimode Fock states of the electromagnetic field. This gives a better understanding of the fact that, in BIT, the optical coherent information can be preserved and recovered.

  3. The Nature of Atoms.

    Science.gov (United States)

    Holden, Alan

    This monograph was written for the purpose of presenting physics to college students who are not preparing for careers in physics. It deals with the nature of atoms, and treats the following topics: (1) the atomic hypothesis, (2) the chemical elements, (3) models of an atom, (4) a particle in a one-dimensional well, (5) a particle in a central…

  4. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  5. Large-scale epitaxial growth kinetics of graphene: A kinetic Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Huijun; Hou, Zhonghuai, E-mail: hzhlj@ustc.edu.cn [Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2015-08-28

    Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically energetic and large-scale spatial information included. Here, we propose a minimal kinetic Monte Carlo model to address such an issue on an active catalyst surface with graphene/substrate lattice mismatch, which facilitates us to perform large scale simulations of the growth kinetics over two dimensional surface with growth fronts of complex shapes. A geometry-determined large-scale growth mechanism is revealed, where the rate-dominating event is found to be C{sub 1}-attachment for concave growth-front segments and C{sub 5}-attachment for others. This growth mechanism leads to an interesting time-resolved growth behavior which is well consistent with that observed in a recent scanning tunneling microscopy experiment.

  6. Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

    Science.gov (United States)

    Reinisch, Guillaume; Leyssale, Jean-Marc; Vignoles, Gérard L.

    2010-10-01

    We present an extension of some popular hindered rotor (HR) models, namely, the one-dimensional HR (1DHR) and the degenerated two-dimensional HR (d2DHR) models, allowing for a simple and accurate treatment of internal rotations. This extension, based on the use of a variable kinetic function in the Hamiltonian instead of a constant reduced moment of inertia, is extremely suitable in the case of rocking/wagging motions involved in dissociation or atom transfer reactions. The variable kinetic function is first introduced in the framework of a classical 1DHR model. Then, an effective temperature and potential dependent constant is proposed in the cases of quantum 1DHR and classical d2DHR models. These methods are finally applied to the atom transfer reaction SiCl3+BCl3→SiCl4+BCl2. We show, for this particular case, that a proper accounting of internal rotations greatly improves the accuracy of thermodynamic and kinetic predictions. Moreover, our results confirm (i) that using a suitably defined kinetic function appears to be very adapted to such problems; (ii) that the separability assumption of independent rotations seems justified; and (iii) that a quantum mechanical treatment is not a substantial improvement with respect to a classical one.

  7. Single Atom Plasmonic Switch

    CERN Document Server

    Emboras, Alexandros; Ma, Ping; Haffner, Christian; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2015-01-01

    The atom sets an ultimate scaling limit to Moores law in the electronics industry. And while electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling-similar to electronics-is only limited by the atom. More precisely, we introduce an electrically controlled single atom plasmonic switch. The switch allows for fast and reproducible switching by means of the relocation of an individual or at most - a few atoms in a plasmonic cavity. Depending on the location of the atom either of two distinct plasmonic cavity resonance states are supported. Experimental results show reversible digital optical switching with an extinction ration of 10 dB and operation at room temperature with femtojoule (fJ) power consumption for a single switch operation. This demonstration of a CMOS compatible, integrated quantum device allowing to control photons at the single-atom level opens intriguing perspectives for a fully i...

  8. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jeng-Da; Head-Gordon, Martin

    2008-06-14

    We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, {omega}B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, {omega}B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as {omega}B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

  9. Kinetics of in situ combustion. SUPRI TR 91

    Energy Technology Data Exchange (ETDEWEB)

    Mamora, D.D.; Ramey, H.J. Jr.; Brigham, W.E.; Castanier, L.M.

    1993-07-01

    Oxidation kinetic experiments with various crude oil types show two reaction peaks at about 250{degree}C (482{degree}F) and 400{degree}C (725{degree}F). These experiments lead to the conclusion that the fuel during high temperature oxidation is an oxygenated hydrocarbon. A new oxidation reaction model has been developed which includes two partially-overlapping reactions: namely, low-temperature oxidation followed by high-temperature oxidation. For the fuel oxidation reaction, the new model includes the effects of sand grain size and the atomic hydrogen-carbon (H/C) and oxygen-carbon (O/C) ratios of the fuel. Results based on the new model are in good agreement with the experimental data. Methods have been developed to calculate the atomic H/C and O/C ratios. These methods consider the oxygen in the oxygenated fuel, and enable a direct comparison of the atomic H/C ratios obtained from kinetic and combustion tube experiments. The finding that the fuel in kinetic tube experiments is an oxygenated hydrocarbon indicates that oxidation reactions are different in kinetic and combustion tube experiments. A new experimental technique or method of analysis will be required to obtain kinetic parameters for oxidation reactions encountered in combustion tube experiments and field operations.

  10. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.

    Science.gov (United States)

    Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W; Castillo-Alvarado, F L

    2009-07-14

    A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T(c)) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.

  11. Irreversible processes kinetic theory

    CERN Document Server

    Brush, Stephen G

    2013-01-01

    Kinetic Theory, Volume 2: Irreversible Processes deals with the kinetic theory of gases and the irreversible processes they undergo. It includes the two papers by James Clerk Maxwell and Ludwig Boltzmann in which the basic equations for transport processes in gases are formulated, together with the first derivation of Boltzmann's ""H-theorem"" and a discussion of this theorem, along with the problem of irreversibility.Comprised of 10 chapters, this volume begins with an introduction to the fundamental nature of heat and of gases, along with Boltzmann's work on the kinetic theory of gases and s

  12. Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations

    OpenAIRE

    2005-01-01

    The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The anisotropy of atom-diatom C_6 dispersion coefficients arises primarily from nonadditive triple-dipole and quadruple-dipole forces, while pairwise-additive forces and nonadditive triple-dipole and dipole-dipole-quadrupole forces contribute significantly to atom-di...

  13. Kinetics of Hydrolysis of Cationic Reactive Disperse Dyes Containing Quaternary Group

    Institute of Scientific and Technical Information of China (English)

    XIE Kong-liang; HOU Ai-qin

    2006-01-01

    The kinetics of hydrolysis of cationic reactive disperse dyes containing quaternary group and chemical shift(13CNMR) of the adjacent carbon atoms with pyridine-acetylamino were discussed. The results show pyridine-acetylamino reactive group had higher reactivity than chloroacetylamino and chemical shift(13CNMR) of the adjacent carbon atoms with pyridine-acetylamino moved 18.77 ppm.

  14. Stout: Cloudy's Atomic and Molecular Database

    CERN Document Server

    Lykins, M L; Kisielius, R; Chatzikos, M; Porter, R L; van Hoof, P A M; Williams, R J R; Keenan, F P; Stancil, P C

    2015-01-01

    We describe a new atomic and molecular database we developed for use in the spectral synthesis code Cloudy. The design of Stout is driven by the data needs of Cloudy, which simulates molecular, atomic, and ionized gas with kinetic temperatures 2.8 K < T < 1e10 K and densities spanning the low to high-density limits. The radiation field between photon energies $10^{-8}$ Ry and 100 MeV is considered, along with all atoms and ions of the lightest 30 elements, and ~100 molecules. For ease of maintenance, the data are stored in a format as close as possible to the original data sources. Few data sources include the full range of data we need. We describe how we fill in the gaps in the data or extrapolate rates beyond their tabulated range. We tabulate data sources both for the atomic spectroscopic parameters and for collision data for the next release of Cloudy. This is not intended as a review of the current status of atomic data, but rather a description of the features of the database which we will build ...

  15. Strong interaction physics from hadronic atoms

    Science.gov (United States)

    Batty, C. J.; Friedman, E.; Gal, A.

    1997-08-01

    Hadronic atoms provide a unique laboratory for studying strong interactions and nuclear medium effects at zero kinetic energy. Previous results from analyses of strong-interaction data consisting of level shifts, widths and yields in π-, K -, p¯ and ∑ - atoms are reviewed. Recent results from fits to comprehensive sets of data in terms of density-dependent optical potentials that respect the low-density limit, where the interaction tends to the free hadron nucleon value, are discussed. The importance of using realistic nuclear density distributions is highlighted. The introduction of density dependence in most cases significantly improves the fit to the data and leads to some novel results. For K - atoms, a substantial attraction of order 200 MeV in nuclear matter is suggested, with interesting repercussions for K¯ condensation and the evolution of strangeness in high-density stars. For p¯ atoms it is found that a reasonable p-wave strength can be accommodated in the fitted optical potential, in agreement with the energy dependence observed for some low-energy p¯N reactions. For ∑ - atoms, the fitted potential becomes repulsive inside the nucleus, implying that Σ hyperons generally do not bind in nuclei in agreement with recent measurements. This repulsion significantly affects calculated masses of neutron stars.

  16. Kinetic equations: computation

    CERN Document Server

    Pareschi, Lorenzo

    2013-01-01

    Kinetic equations bridge the gap between a microscopic description and a macroscopic description of the physical reality. Due to the high dimensionality the construction of numerical methods represents a challenge and requires a careful balance between accuracy and computational complexity.

  17. Thermal kinetic inductance detector

    Energy Technology Data Exchange (ETDEWEB)

    Cecil, Thomas; Gades, Lisa; Miceli, Antonio; Quaranta, Orlando

    2016-12-20

    A microcalorimeter for radiation detection that uses superconducting kinetic inductance resonators as the thermometers. The detector is frequency-multiplexed which enables detector systems with a large number of pixels.

  18. Chemical Kinetics Database

    Science.gov (United States)

    SRD 17 NIST Chemical Kinetics Database (Web, free access)   The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these. In addition, the bibliography can be searched by author name or combination of names. The database contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs. These data have been abstracted from over 12,000 papers with literature coverage through early 2000.

  19. High-temperature spreading kinetics of metals

    Energy Technology Data Exchange (ETDEWEB)

    Rauch, N.

    2005-05-15

    In this PhD work a drop transfer setup combined with high speed photography has been used to analyze the spreading of Ag on polished polycrystalline Mo and single crystalline Mo (110) and (100) substrates. The objective of this work was to unveil the basic phenomena controlling spreading in metal-metal systems. The observed spreading kinetics were compared with current theories of low and high temperature spreading such as a molecular kinetic model and a fluid flow model. Analyses of the data reveal that the molecular model does describe the fastest velocity data well for all the investigated systems. Therefore, the energy which is dissipated during the spreading process is a dissipation at the triple line rather than dissipation due to the viscosity in the liquid. A comparison of the determined free activation energy for wetting of {delta}G95{approx}145kJ/mol with literature values allows the statement that the rate determining step seems to be a surface diffusion of the Ag atoms along the triple line. In order to investigate possible ridge formation, due to local atomic diffusion of atoms of the substrate at the triple during the spreading process, grooving experiments of the polycrystalline Mo were performed to calculate the surface diffusities that will control ridge evolution. The analyses of this work showed that a ridge formation at the fastest reported wetting velocities was not possible if there is no initial perturbation for a ridge. If there was an initial perturbation for a ridge the ridge had to be much smaller than 1 nm in order to be able to move with the liquid font. Therefore ridge formation does not influence the spreading kinetics for the studied system and the chosen conditions. SEM, AFM and TEM investigations of the triple line showed that ridge formation does also not occur at the end of the wetting experiment when the drop is close to equilibrium and the wetting velocity is slow. (orig.)

  20. Electrochemical kinetics theoretical aspects

    CERN Document Server

    Vetter, Klaus J

    1967-01-01

    Electrochemical Kinetics: Theoretical Aspects focuses on the processes, methodologies, reactions, and transformations in electrochemical kinetics. The book first offers information on electrochemical thermodynamics and the theory of overvoltage. Topics include equilibrium potentials, concepts and definitions, electrical double layer and electrocapillarity, and charge-transfer, diffusion, and reaction overvoltage. Crystallization overvoltage, total overvoltage, and resistance polarization are also discussed. The text then examines the methods of determining electrochemical reaction mechanisms

  1. Non-LTE models for synthetic spectra of type Ia supernovae/hot stars with extremely extended atmospheres

    CERN Document Server

    Sauer, D N; Pauldrach, A W A

    2006-01-01

    Realistic atmospheric models that link the properties and the physical conditions of supernova ejecta to observable spectra are required for the quantitative interpretation of observational data of type Ia supernovae (SN Ia) and the assessment of the physical merits of theoretical supernova explosion models. The numerical treatment of the radiation transport - yielding the synthetic spectra - in models of SN Ia ejecta in early phases is usually carried out in analogy to atmospheric models of `normal' hot stars. Applying this analogy indiscriminately leads to inconsistencies in SN Ia models because a diffusive lower boundary, while justified for hot stars, is invalid for hydrogen and helium-deficient supernova ejecta. In type Ia supernovae the radiation field does not thermalize even at large depths, and large optical depths are not reached at all wavelengths. We derive an improved description of the lower boundary that allows a more consistent solution of the radiation transfer in SN Ia and therefore yields m...

  2. A non-LTE study of neutral and singly-ionized calcium in late-type stars

    CERN Document Server

    Mashonkina, L I; Przybilla, N

    2006-01-01

    Non-local thermodynamical equilibrium (NLTE) line formation for neutral and singly-ionized calcium is considered through a range of spectral types when the Ca abundance varies from the solar value down to [Ca/H] = -5. Departures from LTE significantly affect the profiles of Ca I lines over the whole range of stellar parameters considered. However, at [Ca/H] >= -2, NLTE abundance correction of individual lines may be small in absolute value due to the different influence of NLTE effects on line wings and the line core. At lower Ca abundances, NLTE leads to systematically depleted total absorption in the line and positive abundance corrections, exceeding +0.5 dex for Ca I 4226 at [Ca/H] = -4.9. In contrast, NLTE effects strengthen the Ca II lines and lead to negative abundance corrections. NLTE corrections are small, <= 0.02 dex, for the Ca II resonance lines. For the IR lines of multiplet 3d - 4p, they grow in absolute value with decreasing Ca abundance exceeding 0.4 dex in metal-poor stars with [Fe/H] <...

  3. Non-LTE Inversion of Spectropolarimetric and Spectroscopic Observations of a Small Active-region Filament Observed at the VTT

    Science.gov (United States)

    Schwartz, P.; Balthasar, H.; Kuckein, C.; Koza, J.; Gömöry, P.; Rybák, J.; Kučera, A.; Heinzel, P.

    2016-04-01

    An active region mini-filament was observed by VTT simultaneously in the HeI 10 830 Å triplet by the TIP 1 spectropolarimeter, in Hα by the TESOS Fabry-Pérot interferometer, and in Ca II 8542 Å by the VTT spectrograph. The spectropolarimetric data were inverted using the HAZEL code and Hα profiles were modelled solving a NLTE radiative transfer in a simple isobaric and isothermal 2D slab irradiated both from bottom and sides. It was found that the mini-filament is composed of horizontal fluxtubes, along which the cool plasma of T˜10 000 K can flow by very large - even supersonic - velocities.

  4. LIME - a flexible, non-LTE line excitation and radiation transfer method for millimeter and far-infrared wavelengths

    DEFF Research Database (Denmark)

    Brinch, Christian; Hogerheijde, Michiel

    2010-01-01

    can be used as input, ranging from analytical descriptions over tabulated models to SPH simulations. To generate the Delaunay grid we sample the input model randomly, but weigh the sample probability with the molecular density and other parameters, and thereby we obtain an average grid point...

  5. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant

    2015-01-01

    Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

  6. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  7. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1995-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is promarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  8. The Software Atom

    CERN Document Server

    Javanainen, Juha

    2016-01-01

    By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary set of angular-momentum degenerate energy levels, arbitrary light fields, and an applied magnetic field. As an example, we develop and implement perturbation theory to compute the polarizability of an atom in an experimentally relevant situation.

  9. The Software Atom

    Science.gov (United States)

    Javanainen, Juha

    2017-03-01

    By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary set of angular-momentum degenerate energy levels, arbitrary light fields, and an applied magnetic field. As an example, we develop and implement perturbation theory to compute the polarizability of an atom in an experimentally relevant situation.

  10. Atomicity in Electronic Commerce,

    Science.gov (United States)

    1996-01-01

    tremendous demand for the ability to electronically buy and sell goods over networks. Electronic commerce has inspired a large variety of work... commerce . It then briefly surveys some major types of electronic commerce pointing out flaws in atomicity. We pay special attention to the atomicity...problems of proposals for digital cash. The paper presents two examples of highly atomic electronic commerce systems: NetBill and Cryptographic Postage Indicia.

  11. Atomic homodyne detection of weak atomic transitions.

    Science.gov (United States)

    Gunawardena, Mevan; Elliott, D S

    2007-01-26

    We have developed a two-color, two-pathway coherent control technique to detect and measure weak optical transitions in atoms by coherently beating the transition amplitude for the weak transition with that of a much stronger transition. We demonstrate the technique in atomic cesium, exciting the 6s(2)S(1/2) --> 8s(2)S(1/2) transition via a strong two-photon transition and a weak controllable Stark-induced transition. We discuss the enhancement in the signal-to-noise ratio for this measurement technique over that of direct detection of the weak transition rate, and project future refinements that may further improve its sensitivity and application to the measurement of other weak atomic interactions.

  12. Atom probe crystallography

    National Research Council Canada - National Science Library

    Gault, Baptiste; Moody, Michael P; Cairney, Julie M; Ringer, Simon P

    2012-01-01

    This review addresses new developments in the emerging area of "atom probe crystallography", a materials characterization tool with the unique capacity to reveal both composition and crystallographic...

  13. Dephasing in an atom

    OpenAIRE

    2011-01-01

    When an atom in vacuum is near a surface of a dielectric the energy of a fluctuating electromagnetic field depends on a distance between them resulting, as known, in the force called van der Waals one. Besides this fluctuation phenomenon there is one associated with formation of a mean electric field which is equivalent to an order parameter. In this case atomic electrons are localized within atomic distances close to the atom and the total ground state energy is larger, compared to the bare ...

  14. Atom-molecule equilibration in a degenerate Fermi gas with resonant interactions

    DEFF Research Database (Denmark)

    Williams, J. E.; Nikuni, T.; Nygaard, Nicolai;

    2004-01-01

    We present a nonequilibrium kinetic theory describing atom-molecule population dynamics in a two-component Fermi gas with a Feshbach resonance. Key collision integrals emerge that govern the relaxation of the atom-molecule mixture to chemical and thermal equilibrium. Our focus is on the pseudogap...

  15. Diffusion mobility of the hydrogen atom with allowance for the anharmonic attenuation of migrating atom state

    Energy Technology Data Exchange (ETDEWEB)

    Kashlev, Y.A., E-mail: yakashlev@yandex.ru

    2017-04-15

    Evolution of vibration relaxation of hydrogen atoms in metals with the close-packed lattice at high and medium temperatures is investigated based on non-equilibrium statistical thermodynamics, in that number on using the retarded two-time Green function method. In accordance with main kinetic equation – the generalized Fokker- Plank- Kolmogorov equation, anharmonism of hydrogen atoms vibration in potential wells does not make any contribution to collision effects. It influences the relaxation processes at the expense of interference of fourth order anharmonism with single-phonon scattering on impurity hydrogen atoms. Therefore, the total relaxation time of vibration energy of system metal-hydrogen is written as a product of two factors: relaxation time of system in harmonic approximation and dimensionless anharmonic attenuation of quantum hydrogen state.

  16. Energy scaling of cold atom-atom-ion three-body recombination

    CERN Document Server

    Krükow, Artjom; Härter, Arne; Denschlag, Johannes Hecker; Pérez-Ríos, Jesús; Greene, Chris H

    2015-01-01

    We study three-body recombination of Ba$^+$ + Rb + Rb in the mK regime where a single $^{138}$Ba$^{+}$ ion in a Paul trap is immersed into a cloud of ultracold $^{87}$Rb atoms. We measure the energy dependence of the three-body rate coefficient $k_3$ and compare the results to the theoretical prediction, $k_3 \\propto E_{\\textrm{col}}^{-3/4}$ where $E_{\\textrm{col}}$ is the collision energy. We find agreement if we assume that the non-thermal ion energy distribution is determined by at least two different micro-motion induced energy scales. Furthermore, using classical trajectory calculations we predict how the median binding energy of the formed molecules scales with the collision energy. Our studies give new insights into the kinetics of an ion immersed into an ultracold atom cloud and yield important prospects for atom-ion experiments targeting the s-wave regime.

  17. Diffusion mobility of the hydrogen atom with allowance for the anharmonic attenuation of migrating atom state

    Science.gov (United States)

    Kashlev, Y. A.

    2017-04-01

    Evolution of vibration relaxation of hydrogen atoms in metals with the close-packed lattice at high and medium temperatures is investigated based on non-equilibrium statistical thermodynamics, in that number on using the retarded two-time Green function method. In accordance with main kinetic equation - the generalized Fokker- Plank- Kolmogorov equation, anharmonism of hydrogen atoms vibration in potential wells does not make any contribution to collision effects. It influences the relaxation processes at the expense of interference of fourth order anharmonism with single-phonon scattering on impurity hydrogen atoms. Therefore, the total relaxation time of vibration energy of system metal-hydrogen is written as a product of two factors: relaxation time of system in harmonic approximation and dimensionless anharmonic attenuation of quantum hydrogen state.

  18. The Chemi-Ionization Processes in Slow Collisions of Rydberg Atoms with Ground State Atoms: Mechanism and Applications

    CERN Document Server

    Mihajlov, A A; Ignjatovic, Lj M; Klyucharev, A N; 10.1007/s10876-011-0438-7

    2012-01-01

    In this article the history and the current state of research of the chemiionization processes in atom-Rydberg atom collisions is presented. The principal assumptions of the model of such processes based on the dipole resonance mechanism, as well as the problems of stochastic ionization in atom-Rydberg atom collisions, are exposed. The properties of the collision kinetics in atom beams of various types used in contemporary experimentations are briefly described. Results of the calculation of the chemi-ionization rate coefficients are given and discussed for the range of the principal quantum number values 5 < n < 25. The role of the chemi-ionization processes in astrophysical and laboratory low-temperature plasmas, and the contemporary methods of their investigation are described. Also the directions of further research of chemi-ionization processes are discussed in this article.

  19. The relativistic Scott correction for atoms and molecules

    DEFF Research Database (Denmark)

    Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang L.

    We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here are of s......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here...... are of semi-classical nature. Our result on atoms and molecules is proved from a general semi-classical estimate for relativistic operators with potentials with Coulomb-like singularities. This semi-classical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains...

  20. Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion.

    Science.gov (United States)

    Schmidt, Michael W; Ivanic, Joseph; Ruedenberg, Klaus

    2014-05-28

    An analysis based on the variation principle shows that in the molecules H2 (+), H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation.

  1. Atomic Aggregation Processes in the Early Stages of Pt/Pt(111) Growth

    Institute of Scientific and Technical Information of China (English)

    ZHUANG Guo-Ce; ZHU Xiao-Bin; WANG Wei

    2000-01-01

    The atomic aggregation processes in the early stages of Pt/Pt(111) growth are studied by using kinetic Monte Carlo simulations. Our results show that the average neighbor coordination number of the atoms in a cluster is a function of temperature, agreeing well with the experiment observations of scanning tunneling microscopy. The influence of diffusion barriers of various atomic processes on the morphology of islands is also studied. Different morphologies of the islands (dendritic, fractal, or compact islands) are found.

  2. Atomic Scale Plasmonic Switch.

    Science.gov (United States)

    Emboras, Alexandros; Niegemann, Jens; Ma, Ping; Haffner, Christian; Pedersen, Andreas; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2016-01-13

    The atom sets an ultimate scaling limit to Moore's law in the electronics industry. While electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling, similar to electronics, is only limited by the atom. More precisely, we introduce an electrically controlled plasmonic switch operating at the atomic scale. The switch allows for fast and reproducible switching by means of the relocation of an individual or, at most, a few atoms in a plasmonic cavity. Depending on the location of the atom either of two distinct plasmonic cavity resonance states are supported. Experimental results show reversible digital optical switching with an extinction ratio of 9.2 dB and operation at room temperature up to MHz with femtojoule (fJ) power consumption for a single switch operation. This demonstration of an integrated quantum device allowing to control photons at the atomic level opens intriguing perspectives for a fully integrated and highly scalable chip platform, a platform where optics, electronics, and memory may be controlled at the single-atom level.

  3. Greek Atomic Theory.

    Science.gov (United States)

    Roller, Duane H. D.

    1981-01-01

    Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

  4. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip

    2007-01-01

    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  5. When Atoms Want

    Science.gov (United States)

    Talanquer, Vicente

    2013-01-01

    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  6. When Atoms Want

    Science.gov (United States)

    Talanquer, Vicente

    2013-01-01

    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  7. Multiple alternative substrate kinetics.

    Science.gov (United States)

    Anderson, Vernon E

    2015-11-01

    The specificity of enzymes for their respective substrates has been a focal point of enzyme kinetics since the initial characterization of metabolic chemistry. Various processes to quantify an enzyme's specificity using kinetics have been utilized over the decades. Fersht's definition of the ratio kcat/Km for two different substrates as the "specificity constant" (ref [7]), based on the premise that the important specificity existed when the substrates were competing in the same reaction, has become a consensus standard for enzymes obeying Michaelis-Menten kinetics. The expansion of the theory for the determination of the relative specificity constants for a very large number of competing substrates, e.g. those present in a combinatorial library, in a single reaction mixture has been developed in this contribution. The ratio of kcat/Km for isotopologs has also become a standard in mechanistic enzymology where kinetic isotope effects have been measured by the development of internal competition experiments with extreme precision. This contribution extends the theory of kinetic isotope effects to internal competition between three isotopologs present at non-tracer concentrations in the same reaction mix. This article is part of a special issue titled: Enzyme Transition States from Theory and Experiment.

  8. Onsager reciprocity principle for kinetic models and kinetic schemes

    CERN Document Server

    Mahendra, Ajit Kumar

    2013-01-01

    Boltzmann equation requires some alternative simpler kinetic model like BGK to replace the collision term. Such a kinetic model which replaces the Boltzmann collision integral should preserve the basic properties and characteristics of the Boltzmann equation and comply with the requirements of non equilibrium thermodynamics. Most of the research in development of kinetic theory based methods have focused more on entropy conditions, stability and ignored the crucial aspect of non equilibrium thermodynamics. The paper presents a new kinetic model formulated based on the principles of non equilibrium thermodynamics. The new kinetic model yields correct transport coefficients and satisfies Onsager's reciprocity relationship. The present work also describes a novel kinetic particle method and gas kinetic scheme based on this linkage of non-equilibrium thermodynamics and kinetic theory. The work also presents derivation of kinetic theory based wall boundary condition which complies with the principles of non-equili...

  9. Coaxial airblast atomizers

    Science.gov (United States)

    Hardalupas, Y.; Whitelaw, J. H.

    1993-01-01

    An experimental investigation was performed to quantify the characteristics of the sprays of coaxial injectors with particular emphasis on those aspects relevant to the performance of rocket engines. Measurements for coaxial air blast atomizers were obtained using air to represent the gaseous stream and water to represent the liquid stream. A wide range of flow conditions were examined for sprays with and without swirl for gaseous streams. The parameters varied include Weber number, gas flow rate, liquid flow rate, swirl, and nozzle geometry. Measurements were made with a phase Doppler velocimeter. Major conclusions of the study focused upon droplet size as a function of Weber number, effect of gas flow rate on atomization and spray spread, effect of nozzle geometry on atomization and spread, effect of swirl on atomization, spread, jet recirculation and breakup, and secondary atomization.

  10. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald

    2017-01-01

    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  11. Maximally Atomic Languages

    Directory of Open Access Journals (Sweden)

    Janusz Brzozowski

    2014-05-01

    Full Text Available The atoms of a regular language are non-empty intersections of complemented and uncomplemented quotients of the language. Tight upper bounds on the number of atoms of a language and on the quotient complexities of atoms are known. We introduce a new class of regular languages, called the maximally atomic languages, consisting of all languages meeting these bounds. We prove the following result: If L is a regular language of quotient complexity n and G is the subgroup of permutations in the transition semigroup T of the minimal DFA of L, then L is maximally atomic if and only if G is transitive on k-subsets of 1,...,n for 0 <= k <= n and T contains a transformation of rank n-1.

  12. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques

    2015-01-01

    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  13. Why? The nuclear and atomic energy

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Kwangwoong

    2009-01-15

    This book is a science comic book for students in elementary school, which contains energy and life such as our body and energy, animal and energy, plant and energy, kinetic energy, potential energy and the principle of the conservation of energy in the first part. The second part explains fossil fuel like coal, petroleum and natural gas. Next it deals with electric power, nuclear energy such as atom and molecule, nuclear fusion and energy for future like solar cell and black hole power plant.

  14. Preformed Seeds Modulate Native Insulin Aggregation Kinetics.

    Science.gov (United States)

    Dutta, Colina; Yang, Mu; Long, Fei; Shahbazian-Yassar, Reza; Tiwari, Ashutosh

    2015-12-10

    Insulin aggregates under storage conditions via disulfide interchange reaction. It is also known to form aggregates at the site of repeated injections in diabetes patients, leading to injection amyloidosis. This has fueled research in pharmaceutical and biotechnology industry as well as in academia to understand factors that modulate insulin stability and aggregation. The main aim of this study is to understand the factors that modulate aggregation propensity of insulin under conditions close to physiological and measure effect of "seeds" on aggregation kinetics. We explored the aggregation kinetics of insulin at pH 7.2 and 37 °C in the presence of disulfide-reducing agent dithiothreitol (DTT), using spectroscopy (UV-visible, fluorescence, and Fourier transform infrared spectroscopy) and microscopy (scanning electron microscopy, atomic force microscopy) techniques. We prepared insulin "seeds" by incubating disulfide-reduced insulin at pH 7.2 and 37 °C for varying lengths of time (10 min to 12 h). These seeds were added to the native protein and nucleation-dependent aggregation kinetics was measured. Aggregation kinetics was fastest in the presence of 10 min seeds suggesting they were nascent. Interestingly, intermediate seeds (30 min to 4 h incubation) resulted in formation of transient fibrils in 4 h that converted to amorphous aggregates upon longer incubation of 24 h. Overall, the results show that insulin under disulfide reducing conditions at pH and temperature close to physiological favors amorphous aggregate formation and seed "maturity" plays an important role in nucleation dependent aggregation kinetics.

  15. Atoms and Nanoparticles of Transition Metals as Catalysts for Hydrogen Desorption from Magnesium Hydride

    Directory of Open Access Journals (Sweden)

    N. Bazzanella

    2011-01-01

    Full Text Available The hydrogen desorption kinetics of composite materials made of magnesium hydride with transition metal additives (TM: Nb, Fe, and Zr was studied by several experimental techniques showing that (i a few TM at.% concentrations catalyse the H2 desorption process, (ii the H2 desorption kinetics results stabilized after a few H2 sorption cycles when TM atoms aggregate by forming nanoclusters; (iii the catalytic process occurs also at TM concentration as low as 0.06 at.% when TM atoms clustering is negligible, and (iv mixed Fe and Zr additives produce faster H2 desorption kinetics than single additive. The improved H2 desorption kinetics of the composite materials can be explained by assuming that the interfaces between the MgH2 matrix and the TM nanoclusters act as heterogeneous sites for the nucleation of the Mg phase in the MgH2 matrix and promote the formation of fast diffusion channels for H migrating atoms.

  16. Atom-by-atom analysis of global downhill protein folding

    Science.gov (United States)

    Sadqi, Mourad; Fushman, David; Muñoz, Victor

    2006-07-01

    Protein folding is an inherently complex process involving coordination of the intricate networks of weak interactions that stabilize native three-dimensional structures. In the conventional paradigm, simple protein structures are assumed to fold in an all-or-none process that is inaccessible to experiment. Existing experimental methods therefore probe folding mechanisms indirectly. A widely used approach interprets changes in protein stability and/or folding kinetics, induced by engineered mutations, in terms of the structure of the native protein. In addition to limitations in connecting energetics with structure, mutational methods have significant experimental uncertainties and are unable to map complex networks of interactions. In contrast, analytical theory predicts small barriers to folding and the possibility of downhill folding. These theoretical predictions have been confirmed experimentally in recent years, including the observation of global downhill folding. However, a key remaining question is whether downhill folding can indeed lead to the high-resolution analysis of protein folding processes. Here we show, with the use of nuclear magnetic resonance (NMR), that the downhill protein BBL from Escherichia coli unfolds atom by atom starting from a defined three-dimensional structure. Thermal unfolding data on 158 backbone and side-chain protons out of a total of 204 provide a detailed view of the structural events during folding. This view confirms the statistical nature of folding, and exposes the interplay between hydrogen bonding, hydrophobic forces, backbone conformation and side-chain entropy. From the data we also obtain a map of the interaction network in this protein, which reveals the source of folding cooperativity. Our approach can be extended to other proteins with marginal barriers (less than 3RT), providing a new tool for the study of protein folding.

  17. Isotope effects of hydrogen and atom tunnelling

    Science.gov (United States)

    Buchachenko, A. L.; Pliss, E. M.

    2016-06-01

    The abnormally high mass-dependent isotope effects in liquid-phase hydrogen (deuterium) atom transfer reactions, which are customarily regarded as quantum effects, are actually the products of two classical effects, namely, kinetic and thermodynamic ones. The former is determined by the rate constants for atom transfer and the latter is caused by nonbonded (or noncovalent) isotope effects in the solvation of protiated and deuterated reacting molecules. This product can mimic the large isotope effects that are usually attributed to tunnelling. In enzymatic reactions, tunnelling is of particular interest; its existence characterizes an enzyme as a rigid molecular machine in which the residence time of reactants on the reaction coordinate exceeds the waiting time for the tunnelling event. The magnitude of isotope effect becomes a characteristic parameter of the internal dynamics of the enzyme catalytic site. The bibliography includes 61 references.

  18. Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges

    Science.gov (United States)

    Zhao, Jiong; Deng, Qingming; Avdoshenko, Stanislav M.; Fu, Lei; Eckert, Jürgen; Rümmeli, Mark H.

    2014-01-01

    Single-atom catalysts are of great interest because of their high efficiency. In the case of chemically deposited sp2 carbon, the implementation of a single transition metal atom for growth can provide crucial insight into the formation mechanisms of graphene and carbon nanotubes. This knowledge is particularly important if we are to overcome fabrication difficulties in these materials and fully take advantage of their distinct band structures and physical properties. In this work, we present atomically resolved transmission EM in situ investigations of single Fe atoms at graphene edges. Our in situ observations show individual iron atoms diffusing along an edge either removing or adding carbon atoms (viz., catalytic action). The experimental observations of the catalytic behavior of a single Fe atom are in excellent agreement with supporting theoretical studies. In addition, the kinetics of Fe atoms at graphene edges are shown to exhibit anomalous diffusion, which again, is in agreement with our theoretical investigations. PMID:25331874

  19. Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges.

    Science.gov (United States)

    Zhao, Jiong; Deng, Qingming; Avdoshenko, Stanislav M; Fu, Lei; Eckert, Jürgen; Rümmeli, Mark H

    2014-11-01

    Single-atom catalysts are of great interest because of their high efficiency. In the case of chemically deposited sp(2) carbon, the implementation of a single transition metal atom for growth can provide crucial insight into the formation mechanisms of graphene and carbon nanotubes. This knowledge is particularly important if we are to overcome fabrication difficulties in these materials and fully take advantage of their distinct band structures and physical properties. In this work, we present atomically resolved transmission EM in situ investigations of single Fe atoms at graphene edges. Our in situ observations show individual iron atoms diffusing along an edge either removing or adding carbon atoms (viz., catalytic action). The experimental observations of the catalytic behavior of a single Fe atom are in excellent agreement with supporting theoretical studies. In addition, the kinetics of Fe atoms at graphene edges are shown to exhibit anomalous diffusion, which again, is in agreement with our theoretical investigations.

  20. Erbium hydride decomposition kinetics.

    Energy Technology Data Exchange (ETDEWEB)

    Ferrizz, Robert Matthew

    2006-11-01

    Thermal desorption spectroscopy (TDS) is used to study the decomposition kinetics of erbium hydride thin films. The TDS results presented in this report are analyzed quantitatively using Redhead's method to yield kinetic parameters (E{sub A} {approx} 54.2 kcal/mol), which are then utilized to predict hydrogen outgassing in vacuum for a variety of thermal treatments. Interestingly, it was found that the activation energy for desorption can vary by more than 7 kcal/mol (0.30 eV) for seemingly similar samples. In addition, small amounts of less-stable hydrogen were observed for all erbium dihydride films. A detailed explanation of several approaches for analyzing thermal desorption spectra to obtain kinetic information is included as an appendix.

  1. Database of atomistic reaction mechanisms with application to kinetic Monte Carlo.

    Science.gov (United States)

    Terrell, Rye; Welborn, Matthew; Chill, Samuel T; Henkelman, Graeme

    2012-07-07

    Kinetic Monte Carlo is a method used to model the state-to-state kinetics of atomic systems when all reaction mechanisms and rates are known a priori. Adaptive versions of this algorithm use saddle searches from each visited state so that unexpected and complex reaction mechanisms can also be included. Here, we describe how calculated reaction mechanisms can be stored concisely in a kinetic database and subsequently reused to reduce the computational cost of such simulations. As all accessible reaction mechanisms available in a system are contained in the database, the cost of the adaptive algorithm is reduced towards that of standard kinetic Monte Carlo.

  2. 78 FR 58571 - Maine Yankee Atomic Power Company, Connecticut Yankee Atomic Power Company, and The Yankee Atomic...

    Science.gov (United States)

    2013-09-24

    ... Atomic Power Company, Connecticut Yankee Atomic Power Company, and The Yankee Atomic Electric Company... Power Company (Maine Yankee), Connecticut Yankee Atomic Power Company (Connecticut Yankee), and the Yankee Atomic Electric Company (Yankee Atomic) (together, ``licensees'' or ``the Yankee Companies'')...

  3. Formation of hollow atoms above a surface

    Science.gov (United States)

    Briand, Jean Pierre; Phaneuf, Ronald; Terracol, Stephane; Xie, Zuqi

    2012-06-01

    Slow highly stripped ions approaching or penetrating surfaces are known to capture electrons into outer shells of the ions, leaving the innermost shells empty, and forming hollow atoms. Electron capture occurs above and below the surfaces. The existence of hollow atoms below surfaces e.g. Ar atoms whose K and L shells are empty, with all electrons lying in the M and N shells, was demonstrated in 1990 [1]. At nm above surfaces, the excited ions may not have enough time to decay before hitting the surfaces, and the formation of hollow atoms above surfaces has even been questioned [2]. To observe it, one must increase the time above the surface by decelerating the ions. We have for the first time decelerated O^7+ ions to energies as low as 1 eV/q, below the minimum energy gained by the ions due to the acceleration by their image charge. As expected, no ion backscattering (trampoline effect) above dielectric (Ge) was observed and at the lowest ion kinetic energies, most of the observed x-rays were found to be emitted by the ions after surface contact. [4pt] [1] J. P. Briand et al., Phys.Rev.Lett. 65(1990)159.[0pt] [2] J.P. Briand, AIP Conference Proceedings 215 (1990) 513.

  4. Linear atomic quantum coupler

    CERN Document Server

    El-Orany, Faisal A A

    2009-01-01

    In this paper, we develop the notion of the linear atomic quantum coupler. This device consists of two modes propagating into two waveguides, each of them includes a localized and/or a trapped atom. These waveguides are placed close enough to allow exchanging energy between them via evanescent waves. Each mode interacts with the atom in the same waveguide in the standard way, i.e. as the Jaynes-Cummings model (JCM), and with the atom-mode in the second waveguide via evanescent wave. We present the Hamiltonian for the system and deduce the exact form for the wavefunction. We investigate the atomic inversions and the second-order correlation function. In contrast to the conventional linear coupler, the atomic quantum coupler is able to generate nonclassical effects. The atomic inversions can exhibit long revival-collapse phenomenon as well as subsidiary revivals based on the competition among the switching mechanisms in the system. Finally, under certain conditions, the system can yield the results of the two-m...

  5. Atomic Structure Theory Lectures on Atomic Physics

    CERN Document Server

    Johnson, Walter R

    2007-01-01

    Atomic Structure Theory is a textbook for students with a background in quantum mechanics. The text is designed to give hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrödinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. Numerical methods for solving the Schrödinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations are given as well. B-spline basis sets are used to carry out sums arising in higher-order many-body calculations. Illustrative problems are provided, together with solutions. FORTRAN programs implementing the numerical methods in the text are included.

  6. Inside the Hydrogen Atom

    CERN Document Server

    Nowakowski, M; Fierro, D Bedoya; Manjarres, A D Bermudez

    2016-01-01

    We apply the non-linear Euler-Heisenberg theory to calculate the electric field inside the hydrogen atom. We will demonstrate that the electric field calculated in the Euler-Heisenberg theory can be much smaller than the corresponding field emerging from the Maxwellian theory. In the hydrogen atom this happens only at very small distances. This effect reduces the large electric field inside the hydrogen atom calculated from the electromagnetic form-factors via the Maxwell equations. The energy content of the field is below the pair production threshold.

  7. Atom trap trace analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O' Connor, T. P.; Young, L.

    2000-05-25

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual {sup 85}Kr and {sup 81}Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10{sup {minus}11} and 10{sup {minus}13}, respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications.

  8. Atom probe tomography today

    Directory of Open Access Journals (Sweden)

    Alfred Cerezo

    2007-12-01

    Full Text Available This review aims to describe and illustrate the advances in the application of atom probe tomography that have been made possible by recent developments, particularly in specimen preparation techniques (using dual-beam focused-ion beam instruments but also of the more routine use of laser pulsing. The combination of these two developments now permits atomic-scale investigation of site-specific regions within engineering alloys (e.g. at grain boundaries and in the vicinity of cracks and also the atomic-level characterization of interfaces in multilayers, oxide films, and semiconductor materials and devices.

  9. Physics of the atom

    CERN Document Server

    Wehr, Russell M; Adair, Thomas W

    1984-01-01

    The fourth edition of Physics of the Atom is designed to meet the modern need for a better understanding of the atomic age. It is an introduction suitable for students with a background in university physics and mathematical competence at the level of calculus. This book is designed to be an extension of the introductory university physics course into the realm of atomic physics. It should give students a proficiency in this field comparable to their proficiency in mechanics, heat, sound, light, and electricity.

  10. Rydberg atoms in astrophysics

    CERN Document Server

    Gnedin, Yu N; Ignjatovic, Lj M; Sakan, N M; Sreckovic, V A; Zakharov, M Yu; Bezuglov, N N; Klycharev, A N; 10.1016/j.newar.2009.07.003

    2012-01-01

    Elementary processes in astrophysical phenomena traditionally attract researchers attention. At first this can be attributed to a group of hemi-ionization processes in Rydberg atom collisions with ground state parent atoms. This processes might be studied as a prototype of the elementary process of the radiation energy transformation into electrical one. The studies of nonlinear mechanics have shown that so called regime of dynamic chaos should be considered as typical, rather than exceptional situation in Rydberg atoms collision. From comparison of theory with experimental results it follows that a such kind of stochastic dynamic processes, occurred during the single collision, may be observed.

  11. Atomic entanglement and decoherence

    Science.gov (United States)

    Genes, Claudiu

    The generation of entanglement in atomic systems plays a central topic in the fields of quantum information storage and processing. Moreover, a special category of entangled states of multi-atom ensembles, spin squeezed states, have been proven to lead to considerable improvement in the sensitivity of precision measurements compared to systems involving uncorrelated atoms. A treatment of entanglement in open systems is, however, incomplete without a precise description of the process of decoherence which necessarily accompanies it. The theory of entanglement and decoherence are the two main topics of this thesis. Methods are described for the generation of strong correlations in large atomic ensembles using either cavity quantum electrodynamics or measurement outcome conditioned quantum dynamics. Moreover, the description of loss of entanglement resulting from the coupling to a noise reservoir (electromagnetic vacuum) is explored. A spin squeezing parameter is used throughout this thesis as both a measure of entanglement strength and as an indication of the sensitivity improvement above the so-called standard quantum limit (sensitivity obtained with uncorrelated particles) in metrology. The first scheme considered consists of a single mode cavity field interacting with a collection of atoms for which spin squeezing is produced in both resonant and off-resonant regimes. In the resonant case, transfer of squeezing from a field state to the atoms is analyzed, while in the off-resonant regime squeezing is produced via an effective nonlinear interaction (one-axis twisting Hamiltonian). A second, more experimentally realistic case, is one involving the interaction of free space atoms with laser pulses; a projective measurement of a source field originating from atomic fluctuations provides a means of preparing atomic collective states such as spin squeezed and Schrodinger cat states. A new "unravelling" is proposed, that employs the detection of photon number in a single

  12. Atomic and molecular supernovae

    Energy Technology Data Exchange (ETDEWEB)

    Liu, W.

    1997-12-01

    Atomic and molecular physics of supernovae is discussed with an emphasis on the importance of detailed treatments of the critical atomic and molecular processes with the best available atomic and molecular data. The observations of molecules in SN 1987A are interpreted through a combination of spectral and chemical modelings, leading to strong constraints on the mixing and nucleosynthesis of the supernova. The non-equilibrium chemistry is used to argue that carbon dust can form in the oxygen-rich clumps where the efficient molecular cooling makes the nucleation of dust grains possible. For Type Ia supernovae, the analyses of their nebular spectra lead to strong constraints on the supernova explosion models.

  13. EINSTEIN, SCHROEDINGER, AND ATOM

    Directory of Open Access Journals (Sweden)

    Trunev A. P.

    2014-03-01

    Full Text Available In this paper, we consider gravitation theory in multidimensional space. The model of the metric satisfying the basic requirements of quantum theory is proposed. It is shown that gravitational waves are described by the Liouville equation and the Schrodinger equation as well. The solutions of the Einstein equations describing the stationary states of arbitrary quantum and classical systems with central symmetry have been obtained. Einstein’s atom model has been developed, and proved that atoms and atomic nuclei can be represented as standing gravitational waves

  14. Single-atom nanoelectronics

    CERN Document Server

    Prati, Enrico

    2013-01-01

    Single-Atom Nanoelectronics covers the fabrication of single-atom devices and related technology, as well as the relevant electronic equipment and the intriguing new phenomena related to single-atom and single-electron effects in quantum devices. It also covers the alternative approaches related to both silicon- and carbon-based technologies, also from the point of view of large-scale industrial production. The publication provides a comprehensive picture of the state of the art at the cutting edge and constitutes a milestone in the emerging field of beyond-CMOS technology. Although there are

  15. The rules governing hydrogen combustion close to the lower ignition limit in the kinetic region of chain termination

    Science.gov (United States)

    Rubtsov, N. M.; Tsvetkov, G. I.; Chernysh, V. I.

    2009-10-01

    The kinetic scheme of hydrogen combustion near the lower self-ignition limit in the kinetic region can be augmented by the reactions of bimolecular nonlinear termination O + OH → H + O2 and heterogeneous propagation of chains with the participation of adsorbed hydrogen atoms Hs. The literature data on the experimental determination of the probability of hydrogen atom trapping by the surface of quartz were analyzed.

  16. Second order kinetic Kohn-Sham lattice model

    CERN Document Server

    Solorzano, Sergio; Herrmann, Hans

    2016-01-01

    In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.

  17. Kinetic modeling of the Townsend breakdown in argon

    Science.gov (United States)

    Macheret, S. O.; Shneider, M. N.

    2013-10-01

    Kinetic modeling of the Townsend breakdown in argon was performed in the "forward-back" approximation. The kinetic model was found to adequately describe the left branch of the Paschen curve, and the important role of ionization by fast ions and atoms near the cathode, as well as the increase in secondary emission coefficient in strong electric fields described in the literature, was confirmed. The modeling also showed that the electron energy distribution function develops a beam of high-energy electrons and that the runaway effect, i.e., the monotonic increase of the mean electron energy with the distance from the cathode, occurs at the left branch of the Paschen curve.

  18. History of early atomic clocks

    Energy Technology Data Exchange (ETDEWEB)

    Ramsey, N.F. [Harvard Univ., Cambridge, MA (United States). Lyman Lab. of Physics

    2005-06-01

    This review of the history of early atomic clocks includes early atomic beam magnetic resonance, methods of separated and successive oscillatory fields, microwave absorption, optical pumping and atomic masers. (author)

  19. Oxidative desulfurization: kinetic modelling.

    Science.gov (United States)

    Dhir, S; Uppaluri, R; Purkait, M K

    2009-01-30

    Increasing environmental legislations coupled with enhanced production of petroleum products demand, the deployment of novel technologies to remove organic sulfur efficiently. This work represents the kinetic modeling of ODS using H(2)O(2) over tungsten-containing layered double hydroxide (LDH) using the experimental data provided by Hulea et al. [V. Hulea, A.L. Maciuca, F. Fajula, E. Dumitriu, Catalytic oxidation of thiophenes and thioethers with hydrogen peroxide in the presence of W-containing layered double hydroxides, Appl. Catal. A: Gen. 313 (2) (2006) 200-207]. The kinetic modeling approach in this work initially targets the scope of the generation of a superstructure of micro-kinetic reaction schemes and models assuming Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. Subsequently, the screening and selection of above models is initially based on profile-based elimination of incompetent schemes followed by non-linear regression search performed using the Levenberg-Marquardt algorithm (LMA) for the chosen models. The above analysis inferred that Eley-Rideal mechanism describes the kinetic behavior of ODS process using tungsten-containing LDH, with adsorption of reactant and intermediate product only taking place on the catalyst surface. Finally, an economic index is presented that scopes the economic aspects of the novel catalytic technology with the parameters obtained during regression analysis to conclude that the cost factor for the catalyst is 0.0062-0.04759 US $ per barrel.

  20. Kinetics and Catalysis Demonstrations.

    Science.gov (United States)

    Falconer, John L.; Britten, Jerald A.

    1984-01-01

    Eleven videotaped kinetics and catalysis demonstrations are described. Demonstrations include the clock reaction, oscillating reaction, hydrogen oxidation in air, hydrogen-oxygen explosion, acid-base properties of solids, high- and low-temperature zeolite reactivity, copper catalysis of ammonia oxidation and sodium peroxide decomposition, ammonia…

  1. Kinetic Gravity Separation

    NARCIS (Netherlands)

    Van Kooy, L.; Mooij, M.; Rem, P.

    2004-01-01

    Separations by density, such as the separation of non-ferrous scrap into light and heavy alloys, are often realized by means of heavy media. In principle, kinetic gravity separations in water can be faster and cheaper, because they do not rely on suspensions or salt solutions of which the density

  2. Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Silke, E J; Pitz, W J; Westbrook, C K; Ribaucour, M

    2006-11-10

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.

  3. Atomical Grothendieck categories

    Directory of Open Access Journals (Sweden)

    C. Năstăsescu

    2003-01-01

    Full Text Available Motivated by the study of Gabriel dimension of a Grothendieck category, we introduce the concept of atomical Grothendieck category, which has only two localizing subcategories, and we give a classification of this type of Grothendieck categories.

  4. Atomic bomb health benefits.

    Science.gov (United States)

    Luckey, T D

    2008-01-01

    Media reports of deaths and devastation produced by atomic bombs convinced people around the world that all ionizing radiation is harmful. This concentrated attention on fear of miniscule doses of radiation. Soon the linear no threshold (LNT) paradigm was converted into laws. Scientifically valid information about the health benefits from low dose irradiation was ignored. Here are studies which show increased health in Japanese survivors of atomic bombs. Parameters include decreased mutation, leukemia and solid tissue cancer mortality rates, and increased average lifespan. Each study exhibits a threshold that repudiates the LNT dogma. The average threshold for acute exposures to atomic bombs is about 100 cSv. Conclusions from these studies of atomic bomb survivors are: One burst of low dose irradiation elicits a lifetime of improved health.Improved health from low dose irradiation negates the LNT paradigm.Effective triage should include radiation hormesis for survivor treatment.

  5. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1998-01-01

    This volume continues the series'' cutting-edge reviews on developments in this field. Since its invention in the 1920s, electrostatic precipitation has been extensively used in industrial hygiene to remove dust and particulate matter from gases before entering the atmosphere. This combination of electrostatic precipitation is reported upon in the first chapter. Following this, chapter two reviews recent advances in the area of chemical modification in electrothermal atomization. Chapter three consists of a review which deal with advances and uses of electrothermal atomization atomic absorption spectrometry. Flow injection atomic spectroscopy has developed rapidly in recent years and after a general introduction, various aspects of this technique are looked at in chapter four. Finally, in chapter five the use of various spectrometric techniques for the determination of mercury are described.

  6. Atom chip gravimeter

    Science.gov (United States)

    Schubert, Christian; Abend, Sven; Gebbe, Martina; Gersemann, Matthias; Ahlers, Holger; Müntinga, Hauke; Matthias, Jonas; Sahelgozin, Maral; Herr, Waldemar; Lämmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst

    2016-04-01

    Atom interferometry has developed into a tool for measuring rotations [1], accelerations [2], and testing fundamental physics [3]. Gravimeters based on laser cooled atoms demonstrated residual uncertainties of few microgal [2,4] and were simplified for field applications [5]. Atomic gravimeters rely on the interference of matter waves which are coherently manipulated by laser light fields. The latter can be interpreted as rulers to which the position of the atoms is compared. At three points in time separated by a free evolution, the light fields are pulsed onto the atoms. First, a coherent superposition of two momentum states is produced, then the momentum is inverted, and finally the two trajectories are recombined. Depending on the acceleration the atoms experienced, the number of atoms detected in the output ports will change. Consequently, the acceleration can be determined from the output signal. The laser cooled atoms with microkelvin temperatures used in state-of-the-art gravimeters impose limits on the accuracy [4]. Therefore, ultra-cold atoms generated by Bose-Einstein condensation and delta-kick collimation [6,7] are expected to be the key for further improvements. These sources suffered from a low flux implying an incompatible noise floor, but a competitive performance was demonstrated recently with atom chips [8]. In the compact and robust setup constructed for operation in the drop tower [6] we demonstrated all steps necessary for an atom chip gravimeter with Bose-Einstein condensates in a ground based operation. We will discuss the principle of operation, the current performance, and the perspectives to supersede the state of the art. The authors thank the QUANTUS cooperation for contributions to the drop tower project in the earlier stages. This work is supported by the German Space Agency (DLR) with funds provided by the Federal Ministry for Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under grant numbers DLR 50WM

  7. Zeeman atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Hadeishi, T.; McLaughlin, R.

    1978-08-01

    The design and development of a Zeeman atomic absorption spectrometer for trace element analysis are described. An instruction manual is included which details the operation, adjustment, and maintenance. Specifications and circuit diagrams are given. (WHK)

  8. Topics in atomic physics

    CERN Document Server

    Burkhardt, Charles E

    2006-01-01

    The study of atomic physics propelled us into the quantum age in the early twentieth century and carried us into the twenty-first century with a wealth of new and, in some cases, unexplained phenomena. Topics in Atomic Physics provides a foundation for students to begin research in modern atomic physics. It can also serve as a reference because it contains material that is not easily located in other sources. A distinguishing feature is the thorough exposition of the quantum mechanical hydrogen atom using both the traditional formulation and an alternative treatment not usually found in textbooks. The alternative treatment exploits the preeminent nature of the pure Coulomb potential and places the Lenz vector operator on an equal footing with other operators corresponding to classically conserved quantities. A number of difficult to find proofs and derivations are included as is development of operator formalism that permits facile solution of the Stark effect in hydrogen. Discussion of the classical hydrogen...

  9. Atomic & Molecular Interactions

    Energy Technology Data Exchange (ETDEWEB)

    None

    2002-07-12

    The Gordon Research Conference (GRC) on Atomic & Molecular Interactions was held at Roger Williams University, Bristol, RI. Emphasis was placed on current unpublished research and discussion of the future target areas in this field.

  10. Atomic Interferometry Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Vertical cavity surface emitting lasers (VCSELs) is a new technology which can be used for developing high performance laser components for atom-based sensors...

  11. Atom probe tomography today

    OpenAIRE

    Alfred Cerezo; Peter H. Clifton; Mark J. Galtrey; Humphreys, Colin J.; Kelly, Thomas. F.; David J. Larson; Sergio Lozano-Perez; Marquis, Emmanuelle A.; Oliver, Rachel A.; Gang Sha; Keith Thompson; Mathijs Zandbergen; Roger L. Alvis

    2007-01-01

    This review aims to describe and illustrate the advances in the application of atom probe tomography that have been made possible by recent developments, particularly in specimen preparation techniques (using dual-beam focused-ion beam instruments) but also of the more routine use of laser pulsing. The combination of these two developments now permits atomic-scale investigation of site-specific regions within engineering alloys (e.g. at grain boundaries and in the vicinity of cracks) and also...

  12. Metal atomization spray nozzle

    Science.gov (United States)

    Huxford, Theodore J.

    1993-01-01

    A spray nozzle for a magnetohydrodynamic atomization apparatus has a feed passage for molten metal and a pair of spray electrodes mounted in the feed passage. The electrodes, diverging surfaces which define a nozzle throat and diverge at an acute angle from the throat. Current passes through molten metal when fed through the throat which creates the Lorentz force necessary to provide atomization of the molten metal.

  13. Optical atomic magnetometer

    Science.gov (United States)

    Budker, Dmitry; Higbie, James; Corsini, Eric P

    2013-11-19

    An optical atomic magnetometers is provided operating on the principles of nonlinear magneto-optical rotation. An atomic vapor is optically pumped using linearly polarized modulated light. The vapor is then probed using a non-modulated linearly polarized light beam. The resulting modulation in polarization angle of the probe light is detected and used in a feedback loop to induce self-oscillation at the resonant frequency.

  14. Hirshfeld atom refinement.

    Science.gov (United States)

    Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

    2014-09-01

    Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

  15. Atoms, molecules & elements

    CERN Document Server

    Graybill, George

    2007-01-01

    Young scientists will be thrilled to explore the invisible world of atoms, molecules and elements. Our resource provides ready-to-use information and activities for remedial students using simplified language and vocabulary. Students will label each part of the atom, learn what compounds are, and explore the patterns in the periodic table of elements to find calcium (Ca), chlorine (Cl), and helium (He) through hands-on activities.

  16. Cavity enhanced atomic magnetometry

    OpenAIRE

    Herbert Crepaz; Li Yuan Ley; Rainer Dumke

    2015-01-01

    Atom sensing based on Faraday rotation is an indispensable method for precision measurements, universally suitable for both hot and cold atomic systems. Here we demonstrate an all-optical magnetometer where the optical cell for Faraday rotation spectroscopy is augmented with a low finesse cavity. Unlike in previous experiments, where specifically designed multipass cells had been employed, our scheme allows to use conventional, spherical vapour cells. Spherical shaped cells have the advantage...

  17. Atomic Processes on Mineral Surfaces

    Science.gov (United States)

    Hillner, Paul Everett

    This thesis describes research using atomic force microscopy (AFM) to observe the growth and dissolution mechanisms of crystals. Chapter 1 starts with an overview of crystal growth theory and then outlines the impact of AFM on the field. Chapter 2 introduces the techniques of real-time AFM imaging of crystal growth and shows the strong preferential dissolution of material at defects. Chapter 3 expands the importance of crystal defects, showing the importance of spiral defects to the aqueous growth of calcite. Chapter 4 presents a rigorous analysis of step kinetics on calcite and shows that surface diffusion is not the controlling factor of growth rate. Chapter 5 examines the effect of solvent modifications on the growth morphology of spiral hillocks on calcite and also determines the mechanisms by which manmade and natural poisons stop crystal growth. Chapter 6 presents quantitative calcite spiral rotation rates and step velocities vs. supersaturation as well as contrasting the layer-spiral growth mechanism of calcite with the poly -nucleation growth mechanism of fluorite.

  18. Atomic properties in hot plasmas from levels to superconfigurations

    CERN Document Server

    Bauche, Jacques; Peyrusse, Olivier

    2015-01-01

    This book is devoted to the calculation of hot-plasma properties which generally requires a huge number of atomic data. It is the first book that combines information on the details of the basic atomic physics and its application to atomic spectroscopy with the use of the relevant statistical approaches. Information like energy levels, radiative rates, collisional and radiative cross-sections, etc., must be included in equilibrium or non-equilibrium models in order to describe both the atomic-population kinetics and the radiative properties. From the very large number of levels and transitions involved in complex ions, some statistical (global) properties emerge. The book presents a coherent set of concepts and compact formulas suitable for tractable and accurate calculations. The topics addressed are: radiative emission and absorption, and a dozen of other collisional and radiative processes; transition arrays between level ensembles (configurations, superconfigurations); effective temperatures of configurat...

  19. Manipulating scattering of ultracold atoms with light-induced dissipation

    CERN Document Server

    Lemeshko, Mikhail

    2013-01-01

    Recently it has been shown that pairs of atoms can form metastable bonds due to non-conservative forces induced by dissipation [Lemeshko&Weimer, Nature Comm. 4, 2230 (2013)]. Here we study the dynamics of interaction-induced coherent population trapping - the process responsible for the formation of dissipatively bound molecules. We derive the effective dissipative potentials induced between ultracold atoms by laser light, and study the time evolution of the scattering states. We demonstrate that binding occurs on short timescales of ~10 microseconds, even if the initial kinetic energy of the atoms significantly exceeds the depth of the dissipative potential. Dissipatively-bound molecules with preordained bond lengths and vibrational wavefunctions can be created and detected in current experiments with ultracold atoms.

  20. Principles and calibration of collinear photofragmentation and atomic absorption spectroscopy

    Science.gov (United States)

    Sorvajärvi, Tapio; Toivonen, Juha

    2014-06-01

    The kinetics of signal formation in collinear photofragmentation and atomic absorption spectroscopy (CPFAAS) are discussed, and theoretical equations describing the relation between the concentration of the target molecule and the detected atomic absorption in case of pure and impure samples are derived. The validity of the equation for pure samples is studied experimentally by comparing measured target molecule concentrations to concentrations determined using two other independent techniques. Our study shows that CPFAAS is capable of measuring target molecule concentrations from parts per billion (ppb) to hundreds of parts per million (ppm) in microsecond timescale. Moreover, the possibility to extend the dynamic range to cover eight orders of magnitude with a proper selection of fragmentation light source is discussed. The maximum deviation between the CPFAAS technique and a reference measurement technique is found to be less than 5 %. In this study, potassium chloride vapor and atomic potassium are used as a target molecule and a probed atom, respectively.

  1. Molecular partitioning based on the kinetic energy density

    Science.gov (United States)

    Noorizadeh, Siamak

    2016-05-01

    Molecular partitioning based on the kinetic energy density is performed to a number of chemical species, which show non-nuclear attractors (NNA) in their gradient maps of the electron density. It is found that NNAs are removed using this molecular partitioning and although the virial theorem is not valid for all of the basins obtained in the being used AIM, all of the atoms obtained using the new approach obey this theorem. A comparison is also made between some atomic topological parameters which are obtained from the new partitioning approach and those calculated based on the electron density partitioning.

  2. Kinetic analysis of protein aggregation monitored by real-time 2D solid-state NMR spectroscopy

    NARCIS (Netherlands)

    Etzkorn, M.; Böckmann, A.; Baldus, M.

    2011-01-01

    It is shown that real-time 2D solid-state NMR can be used to obtain kinetic and structural information about the process of protein aggregation. In addition to the incorporation of kinetic information involving intermediate states, this approach can offer atom-specific resolution for all detectable

  3. Advances in experimental spectroscopy of Z-pinch plasmas and applications

    Science.gov (United States)

    Kantsyrev, V. L.; Safronova, A. S.; Safronova, U. I.; Shrestha, I.; Weller, M. E.; Osborne, G. C.; Shlyaptseva, V. V.; Wilcox, P. G.; Stafford, A.

    2012-06-01

    Recent advances in experimental work on plasma spectroscopy of Z-pinches are presented. The results of experiments on the 1.7 MA Z-pinch Zebra generator at UNR with wire arrays of various configurations and X-pinches are overviewed. A full x-ray and EUV diagnostic set for detailed spatial and temporal monitoring of such plasmas together with theoretical support from relativistic atomic structure and non-LTE kinetic codes used in the analysis are discussed. The use of a variety of wire materials in a broad range from Al to W provided an excellent opportunity to observe and study specific atomic and plasma spectroscopy features. In addition, the applications of such features to fusion and astrophysics will be considered.

  4. Atomically engineering Cu/Ta interfaces.

    Energy Technology Data Exchange (ETDEWEB)

    Webb, Edmund Blackburn, III (, Sandia National Laboratories, Albuquerque, NM); Zhou, Xiao Wang

    2007-09-01

    This report summarizes the major research and development accomplishments for the late start LDRD project (investment area: Enable Predictive Simulation) entitled 'Atomically Engineering Cu/Ta Interfaces'. Two ultimate goals of the project are: (a) use atomistic simulation to explore important atomistic assembly mechanisms during growth of Cu/Ta multilayers; and (b) develop a non-continuum model that has sufficient fidelity and computational efficiency for use as a design tool. Chapters 2 and 3 are essentially two papers that address respectively these two goals. In chapter 2, molecular dynamics simulations were used to study the growth of Cu films on (010) bcc Ta and Cu{sub x}Ta{sub 1-x} alloy films on (111) fcc Cu. The results indicated that fcc crystalline Cu films with a (111) texture are always formed when Cu is grown on Ta. The Cu films are always polycrystalline even when the Ta substrate is single crystalline. These polycrystalline films are composed of grains with only two different orientations, which are separated by either orientational grain boundaries or misfit dislocations. Periodic misfit dislocations and stacking fault bands are observed. The Cu film surface roughness was found to decrease with increasing adatom energy. Due to a Cu surface segregation effect, the Cu{sub x}Ta{sub 1-x} films deposited on Cu always have a higher Cu composition than that used in the vapor mixture. When Cu and Ta compositions in the films are comparable, amorphous structures may form. The fundamental origins for all these phenomena have been studied in terms of crystallography and interatomic interactions. In chapter 3, a simplified computational method, diffusional Monte Carlo (dMC) method, was developed to address long time kinetic processes of materials. Long time kinetic processes usually involve material transport by diffusion. The corresponding microstructural evolution of materials can be analyzed by kinetic Monte Carlo simulation methods, which

  5. Effective potentials for atom-atom interaction at low temperatures

    OpenAIRE

    Gao, Bo

    2002-01-01

    We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic, understanding of quantum few-atom and quantum many-atom systems at relatively low temperatures.

  6. Teleportation of Atomic States for Atoms in a Lambda Configuration

    CERN Document Server

    Guerra, E S

    2004-01-01

    In this article we discuss a scheme of teleportation of atomic states making use of three-level lambda atoms. The experimental realization proposed makes use of cavity QED involving the interaction of Rydberg atoms with a micromaser cavity prepared in a coherent state. We start presenting a scheme to prepare atomic EPR states involving two-level atoms via the interaction of these atoms with a cavity. In our scheme the cavity and some atoms play the role of auxiliary systems used to achieve the teleportation.

  7. Kinetic Damage from Meteorites

    Science.gov (United States)

    Cooke, W.; Brown, P.; Matney, M.

    2017-01-01

    Comparing the natural meteorite flux at the Earth's surface to that of space debris, re-entering debris is 2 orders of magnitude less of a kinetic hazard at all but the very largest (and therefore rarest) sizes compared to natural impactors. Debris re-entries over several metric tonnes are roughly as frequent as natural impactors, but the survival fraction is expected to be much higher. Kinetic hazards from meteorites are very small, with only one recorded (indirect) injury reported. We expect fatalities to be even more rare, on the order of one person killed per several millennia. That several reports exist of small fragments/sand hitting people during meteorite falls is consistent with our prediction that this should occur every decade or so.

  8. Photon kinetics in plasmas

    Directory of Open Access Journals (Sweden)

    V.G. Morozov

    2009-01-01

    Full Text Available We present a kinetic theory of radiative processes in many-component plasmas with relativistic electrons and nonrelativistic heavy particles. Using the non-equilibrium Green's function technique in many-particle QED, we show that the transverse field correlation functions can be naturally decomposed into sharply peaked (non-Lorentzian parts that describe resonant (propagating photons and off-shell parts corresponding to virtual photons in the medium. Analogous decompositions are obtained for the longitudinal field correlation functions and the correlation functions of relativistic electrons. We derive a kinetic equation for the resonant photons with a finite spectral width and show that the off-shell parts of the particle and field correlation functions are essential to calculate the local radiating power in plasmas and recover the results of vacuum QED. The plasma effects on radiative processes are discussed.

  9. Kinetic Tetrazolium Microtiter Assay

    Science.gov (United States)

    Pierson, Duane L.; Stowe, Raymond; Koenig, David

    1993-01-01

    Kinetic tetrazolium microtiter assay (KTMA) involves use of tetrazolium salts and Triton X-100 (or equivalent), nontoxic, in vitro color developer solubilizing colored metabolite formazan without injuring or killing metabolizing cells. Provides for continuous measurement of metabolism and makes possible to determine rate of action of antimicrobial agent in real time as well as determines effective inhibitory concentrations. Used to monitor growth after addition of stimulatory compounds. Provides for kinetic determination of efficacy of biocide, greatly increasing reliability and precision of results. Also used to determine relative effectiveness of antimicrobial agent as function of time. Capability of generating results on day of test extremely important in treatment of water and waste, disinfection of hospital rooms, and in pharmaceutical, agricultural, and food-processing industries. Assay also used in many aspects of cell biology.

  10. A Luminescence Characterization of Adsorbed Hydrogen Atoms on Plasma Facing Materials

    Energy Technology Data Exchange (ETDEWEB)

    Grankin, V.P. [Azov Sea State Technical Univ., Mariupol (Ukraine). Computer Science Dept.; Styrov, V.V. [Azov Sea State Technical Univ., Mariupol (Ukraine). Phisics Dept.

    2004-06-01

    An atomic probe technique for characterization of hydrogen atoms on fusion related materials is described. The technique for determining surface coverage by hydrogen atoms or isotopes under both non-steady-state and stationary conditions is based on detection of heterogeneous chemiluminescence (HCL) excited in the interaction between adsorbed atoms and the pulsed normalized probing atomic flow. The recombination of hydrogen atoms from the gas phase was found to occur in general case via both collision Rideal-Eley (RE) and diffusion Langmuir-Hinshelwood (LH) mechanisms. The instantaneous optical response allows extracting the contributions of these two mechanisms to the overall reaction rate for various experimental conditions. The HCL method is also applicable for quick measurement of the reactivity of adatoms (in terms of the recombination coefficient {gamma}) for all the materials including metals. The spectra and kinetics of HCL are useful for estimation of heats of adsorption for hydrogen atoms or isotopes.

  11. Formation and structural phase transition in Co atomic chains on a Cu(775) surface

    Energy Technology Data Exchange (ETDEWEB)

    Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L., E-mail: klavsyuk@physics.msu.ru [Moscow State University (Russian Federation)

    2017-01-15

    The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

  12. Universal bosonic tetramers of dimer-atom-atom structure

    OpenAIRE

    Deltuva, A.

    2012-01-01

    Unstable four-boson states having an approximate dimer-atom-atom structure are studied using momentum-space integral equations for the four-particle transition operators. For a given Efimov trimer the universal properties of the lowest associated tetramer are determined. The impact of this tetramer on the atom-trimer and dimer-dimer collisions is analyzed. The reliability of the three-body dimer-atom-atom model is studied.

  13. Flocculation Kinetics of Chitosan

    Institute of Scientific and Technical Information of China (English)

    陈亮; 林志艳; 陈东辉

    2003-01-01

    Under the various conditions, the experiments of flocculation of bentonite solution with chitosan were carried out. And the flocculation kinetics was studied by the changes of floc size along with time. The results show that hydraulic gradient G (s-1) plays a key role in growing up of floc size and both of molecular weight and initial turbidity of bentonite solution influence the floc size in steady state and the time needed for steady floc size.

  14. Carbon Diffusion and Kinetics During the Lath Martensite Formation

    OpenAIRE

    Hsu (xu Zuyao), T.Y.

    1995-01-01

    Calculations verify that carbon diffusion may occur during the lath martensite formation. Accordingly, the diffusion of interstitial atoms or ions must be taken into account when martensitic transformation is defined as a diffusionless transformation. In derivation of the kinetics equation of the athermal martensitic transfomation, regarding the carbon diffusion, i .e. the enrichment of the austenite during the lath martensite formation, and ΔG(γ→α) being function of the temperature and the c...

  15. H atom transfer of collinear OH…O system

    Institute of Scientific and Technical Information of China (English)

    WU, Tao(吴韬); CHEN, Xian-Yang(陈先阳); PENG, Jian-Bo(彭建波); JU, Guan-Zhi(居冠之); JU, Guan-Zhi(居冠之)

    2000-01-01

    A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system,for which Delves ' coordinates and R-matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too.

  16. An informational approach about energy and temperature in atoms

    Science.gov (United States)

    Flores-Gallegos, N.

    2016-08-01

    In this letter, we introduce new definitions of energy and temperature based on the information theory model, and we show that our definition of informational energy is related to the kinetic energy of the Thomas-Fermi model, meanwhile the definition of informational temperature proposed, permit identify 'hot' and 'cold' zones of an atom, such zones are related to the changes in the local electron energy wherein the chemical and physical changes can occur; informational temperature also can reproduce the shell structure of an atom.

  17. Gas lasers applied atomic collision physics, v.3

    CERN Document Server

    McDaniel, E W

    1982-01-01

    Applied Atomic Collision Physics, Volume 3: Gas Lasers describes the applications of atomic collision physics in the development of many types of gas lasers. Topics covered range from negative ion formation in gas lasers to high-pressure ion kinetics and relaxation of molecules exchanging vibrational energy. Ion-ion recombination in high-pressure plasmas is also discussed, along with electron-ion recombination in gas lasers and collision processes in chemical lasers.Comprised of 14 chapters, this volume begins with a historical summary of gas laser developments and an overview of the basic ope

  18. Single-atom spintronics

    Institute of Scientific and Technical Information of China (English)

    Susan Z. HUA; Matthew R. SULLIVAN; Jason N. ARMSTRONG

    2006-01-01

    Recent work on magnetic quantum point contacts (QPCs) was discussed. Complete magnetoresistance loops across Co QPCs as small as a single atom was measured. The remarkable feature of these QPCs is the rapid oscillatory decay in magnetoresistance with the increase of contact size. In addition,stepwise or quantum magnetoresistance loops are observed,resulting from varying transmission probability of the available discrete conductance channels because the sample is cycled between the ferromagnetic (F) and antiferromagnetic (AF) aligned states. Quantized conductance combined with spin dependent transmission of electron waves gives rise to a multi-channel system with a quantum domain wall acting as a valve,i.e.,a quantum spin-valve. Behavior of a few-atom QPC is built on the behavior of a single-atom QPC and hence the summarization of results as 'single-atom spintronics'. An evolutionary trace of spin-dependent electron transmission from a single atom to bulk is provided,the requisite hallmarks of artefact-free magnetoresistance is established across a QPC - stepwise or quantum magnetoresistance loops and size dependent oscillatory magnetoresistance.

  19. Quantum magnetism through atomic assembly

    NARCIS (Netherlands)

    Spinelli, A.

    2015-01-01

    This thesis presents an experimental study of magnetic structures, composed of only a few atoms. Those structures are first built atom-by-atom and then locally probed, both with a low-temperature STM. The technique that we use to assemble them is vertical atom manipulation, while to study their phy

  20. Level-energy-dependent mean velocities of excited tungsten atoms sputtered by krypton-ion bombardment

    Energy Technology Data Exchange (ETDEWEB)

    Nogami, Keisuke; Sakai, Yasuhiro; Mineta, Shota [Department of Physics, Toho University, Miyama, Funabashi, Chiba 274-8510 (Japan); Kato, Daiji; Murakami, Izumi [National Institute for Fusion Science, Toki, Gifu 509-5292, Japan and Department of Fusion Science, School of Physical Sciences, SOKENDAI (The Graduate University for Advanced Studies), Toki, Gifu 509-5292 (Japan); Sakaue, Hiroyuki A. [National Institute for Fusion Science, Toki, Gifu 509-5292 (Japan); Kenmotsu, Takahiro [Department of Biomedical Engineering, Faculty of Life and Medical Sciences, Doshisha University, Tatara-Miyakodani, Kyotanabe, Kyoto 610-0394 (Japan); Furuya, Kenji [Faculty of Arts and Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Motohashi, Kenji, E-mail: motohashi@toyo.jp [Department of Biomedical Engineering, Faculty of Science and Engineering, Toyo University, 2100 Kujirai, Kawagoe, Saitama 350-8585, Japan and Bio-Nano Electronics Research Centre, Toyo University, 2100 Kujirai, Kawagoe, Saitama 350-8585 (Japan)

    2015-11-15

    Visible emission spectra were acquired from neutral atoms sputtered by 35–60 keV Kr{sup +} ions from a polycrystalline tungsten surface. Mean velocities of excited tungsten atoms in seven different 6p states were also obtained via the dependence of photon intensities on the distance from the surface. The average velocities parallel to the surface normal varied by factors of 2–4 for atoms in the different 6p energy levels. However, they were almost independent of the incident ion kinetic energy. The 6p-level energy dependence indicated that the velocities of the excited atoms were determined by inelastic processes that involve resonant charge exchange.

  1. “Fast Atom Diffraction” IBA in the regime of quantum scattering

    Energy Technology Data Exchange (ETDEWEB)

    Winter, H., E-mail: winter@physik.hu-berlin.de

    2014-08-01

    Recently, quantum effects were observed for the scattering of fast atoms from surfaces under a grazing angle of incidence. We discuss basic features of Fast Atom Diffraction (FAD) which adds a further powerful method to the established tools in ion beam analysis. Attractive features of FAD in studies on the structure of surfaces comprise negligible radiation damage, no charging effects, and an extreme sensitivity to the topmost layer of surface atoms. Scanning the quantum wavelength associated with the motion of a massive particle by the variation of its kinetic energy allows one to apply interferometric concepts to surface analysis based on the scattering of fast atoms.

  2. Amyloid protein unfolding and insertion kinetics on neuronal membrane mimics

    Science.gov (United States)

    Qiu, Liming; Buie, Creighton; Vaughn, Mark; Cheng, Kwan

    2010-03-01

    Atomistic details of beta-amyloid (Aβ ) protein unfolding and lipid interaction kinetics mediated by the neuronal membrane surface are important for developing new therapeutic strategies to prevent and cure Alzheimer's disease. Using all-atom MD simulations, we explored the early unfolding and insertion kinetics of 40 and 42 residue long Aβ in binary lipid mixtures with and without cholesterol that mimic the cholesterol-depleted and cholesterol-enriched lipid nanodomains of neurons. The protein conformational transition kinetics was evaluated from the secondary structure profile versus simulation time plot. The extent of membrane disruption was examined by the calculated order parameters of lipid acyl chains and cholesterol fused rings as well as the density profiles of water and lipid headgroups at defined regions across the lipid bilayer from our simulations. Our results revealed that both the cholesterol content and the length of the protein affect the protein-insertion and membrane stability in our model lipid bilayer systems.

  3. Kinetics and thermodynamics of Si(111) surface nitridation in ammonia

    Science.gov (United States)

    Mansurov, Vladimir G.; Malin, Timur V.; Galitsyn, Yurij G.; Shklyaev, Alexander A.; Zhuravlev, Konstantin S.

    2016-05-01

    Kinetics and thermodynamics of Si(111) surface nitridation under an ammonia flux at different substrate temperatures are investigated by reflection high-energy electron diffraction. Two different stages of the nitridation process were revealed. The initial stage is the fast (within few seconds) formation of ordered two-dimensional SiN phase, occuring due to the topmost active surface Si atom (Sisurf) interaction with ammonia molecules. It is followed by the late stage consisting in the slow (within few minutes) amorphous Si3N4 phase formation as a result of the interaction of Si atoms in the lattice site (Siinc) with chemisorbed ammonia molecules. It was found that the ordered SiN phase formation rate decreases, as the temperature increases. The kinetic model of the initial stage was developed, in which the ordered SiN phase formation is the two-dimensional phase transition in the lattice gas with SiN cells. The enthalpy of the active surface Si atom generation on the clean Si(111) surface was estimated to be about 1.5 eV. In contrast, the amorphous Si3N4 phase formation is the normal (thermally activated) chemical process with the first-order kinetics, whose activation energy and pre-exponential factor are 2.4 eV and 108 1/s, respectively.

  4. Atomic force microscopy of atomic-scale ledges and etch pits formed during dissolution of quartz

    Science.gov (United States)

    Gratz, A. J.; Manne, S.; Hansma, P. K.

    1991-01-01

    The processes involved in the dissolution and growth of crystals are closely related. Atomic force microscopy (AFM) of faceted pits (called negative crystals) formed during quartz dissolution reveals subtle details of these underlying physical mechanisms for silicates. In imaging these surfaces, the AFM detected ledges less than 1 nm high that were spaced 10 to 90 nm apart. A dislocation pit, invisible to optical and scanning electron microscopy measurements and serving as a ledge source, was also imaged. These observations confirm the applicability of ledge-motion models to dissolution and growth of silicates; coupled with measurements of dissolution rate on facets, these methods provide a powerful tool for probing mineral surface kinetics.

  5. One method of describing the transfer of energy of the kinetic degrees of freedom to the electronic states of molecules

    Science.gov (United States)

    Ivanov, V. N.

    1996-09-01

    An analysis is made of the process of transferring the kinetic energy of highly excited vibrational terms of a molecule to an electronic state of one of its constituent atoms. This is done by utilizing a wave equation for the effective wave functions of the atom, corresponding to mixed states, in which the velocity of this atom relative to the neighboring atoms in the molecule enters as a parameter. An expression is found for the excitation probability in the case of a hydroge-like atom in the resonant approximation.

  6. Sampling the Hydrogen Atom

    Directory of Open Access Journals (Sweden)

    Graves N.

    2013-01-01

    Full Text Available A model is proposed for the hydrogen atom in which the electron is an objectively real particle orbiting at very near to light speed. The model is based on the postulate that certain velocity terms associated with orbiting bodies can be considered as being af- fected by relativity. This leads to a model for the atom in which the stable electron orbits are associated with orbital velocities where Gamma is n /α , leading to the idea that it is Gamma that is quantized and not angular momentum as in the Bohr and other models. The model provides a mechanism which leads to quantization of energy levels within the atom and also provides a simple mechanical explanation for the Fine Struc- ture Constant. The mechanism is closely associated with the Sampling theorem and the related phenomenon of aliasing developed in the mid-20th century by engineers at Bell labs.

  7. Integrating folding kinetics and protein function: biphasic kinetics and dual binding specificity in a WW domain.

    Science.gov (United States)

    Karanicolas, John; Brooks, Charles L

    2004-03-09

    Because of the association of beta-sheet formation with the initiation and propagation of amyloid diseases, model systems have been sought to further our understanding of this process. WW domains have been proposed as one such model system. Whereas the folding of the WW domains from human Yes-associated protein (YAP) and Pin have been shown to obey single-exponential kinetics, the folding of the WW domain from formin-binding protein (FBP) 28 has been shown to proceed via biphasic kinetics. From an analysis of free-energy landscapes from atomic-level molecular dynamics simulations, the biphasic folding kinetics observed in the FBP WW domain may be traced to the ability of this WW domain to adopt two slightly different forms of packing in its hydrophobic core. This conformational change is propagated along the peptide backbone and affects the position of a tryptophan residue shown in other WW domains to play a key role in binding. The WW domains of Pin and YAP do not support more than one type of packing each, leading to monophasic folding kinetics. The ability of the FBP WW domain to assume two different types of packing may, in turn, explain the capacity of this WW domain to bind two classes of ligand, a property that is not shared by other WW domains. These findings lead to the hypothesis that lability with respect to conformations separated by an observable barrier as a requirement for function is incompatible with the ability of a protein to fold via single-exponential kinetics.

  8. General Relativistic Effects in Atom Interferometry

    Energy Technology Data Exchange (ETDEWEB)

    Dimopoulos, Savas; /Stanford U., Phys. Dept.; Graham, Peter W.; /SLAC /Stanford U., Phys. Dept.; Hogan, Jason M.; Kasevich, Mark A.; /Stanford U., Phys. Dept.

    2008-03-17

    Atom interferometry is now reaching sufficient precision to motivate laboratory tests of general relativity. We begin by explaining the non-relativistic calculation of the phase shift in an atom interferometer and deriving its range of validity. From this we develop a method for calculating the phase shift in general relativity. This formalism is then used to find the relativistic effects in an atom interferometer in a weak gravitational field for application to laboratory tests of general relativity. The potentially testable relativistic effects include the non-linear three-graviton coupling, the gravity of kinetic energy, and the falling of light. We propose experiments, one currently under construction, that could provide a test of the principle of equivalence to 1 part in 10{sup 15} (300 times better than the present limit), and general relativity at the 10% level, with many potential future improvements. We also consider applications to other metrics including the Lense-Thirring effect, the expansion of the universe, and preferred frame and location effects.

  9. Korean atomic bomb victims.

    Science.gov (United States)

    Sasamoto, Yukuo

    2009-01-01

    After colonizing Korea, Japan invaded China, and subsequently initiated the Pacific War against the United States, Britain, and their allies. Towards the end of the war, U.S. warplanes dropped atomic bombs on Hiroshima and Nagasaki, which resulted in a large number of Koreans who lived in Hiroshima and Nagasaki suffering from the effects of the bombs. The objective of this paper is to examine the history of Korea atomic bomb victims who were caught in between the U.S., Japan, the Republic of Korea (South Korea) and the Democratic People's Republic of Korea (North Korea).

  10. Optically pumped atoms

    CERN Document Server

    Happer, William; Walker, Thad

    2010-01-01

    Covering the most important knowledge on optical pumping of atoms, this ready reference is backed by numerous examples of modelling computation for optical pumped systems. The authors show for the first time that modern scientific computing software makes it practical to analyze the full, multilevel system of optically pumped atoms. To make the discussion less abstract, the authors have illustrated key points with sections of MATLAB codes. To make most effective use of contemporary mathematical software, it is especially useful to analyze optical pumping situations in the Liouville spa

  11. Hirshfeld atom refinement

    Directory of Open Access Journals (Sweden)

    Silvia C. Capelli

    2014-09-01

    Full Text Available Hirshfeld atom refinement (HAR is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's, all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules, the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

  12. Atomic Force Microscope

    Energy Technology Data Exchange (ETDEWEB)

    Day, R.D.; Russell, P.E.

    1988-12-01

    The Atomic Force Microscope (AFM) is a recently developed instrument that has achieved atomic resolution imaging of both conducting and non- conducting surfaces. Because the AFM is in the early stages of development, and because of the difficulty of building the instrument, it is currently in use in fewer than ten laboratories worldwide. It promises to be a valuable tool for obtaining information about engineering surfaces and aiding the .study of precision fabrication processes. This paper gives an overview of AFM technology and presents plans to build an instrument designed to look at engineering surfaces.

  13. Atoms in Agriculture

    Energy Technology Data Exchange (ETDEWEB)

    Osborne, Thomas S. [University of Tennessee

    1965-01-01

    Agriculture benefits from the applications of research. Radioactive techniques have been used to study soils, plants, microbes, insects, farm animals, and new ways to use and preserve foodstuffs. Radioactive atoms are not used directly by farmers but are used in research directed by the U. S. Department of Agriculture and Atomic Energy Commission, by the agricultural experiment stations of the various states, and by numerous public and private research institutions. From such research come improved materials and methods which are used on the farm.

  14. Kinetic distance and kinetic maps from molecular dynamics simulation

    CERN Document Server

    Noe, Frank

    2015-01-01

    Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly-interconverting states. Here we build upon diffusion map theory and define a kinetic distance for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine...

  15. Atomic Force Microscope Mediated Chromatography

    Science.gov (United States)

    Anderson, Mark S.

    2013-01-01

    The atomic force microscope (AFM) is used to inject a sample, provide shear-driven liquid flow over a functionalized substrate, and detect separated components. This is demonstrated using lipophilic dyes and normal phase chromatography. A significant reduction in both size and separation time scales is achieved with a 25-micron-length column scale, and one-second separation times. The approach has general applications to trace chemical and microfluidic analysis. The AFM is now a common tool for ultra-microscopy and nanotechnology. It has also been demonstrated to provide a number of microfluidic functions necessary for miniaturized chromatography. These include injection of sub-femtoliter samples, fluidic switching, and sheardriven pumping. The AFM probe tip can be used to selectively remove surface layers for subsequent microchemical analysis using infrared and tip-enhanced Raman spectroscopy. With its ability to image individual atoms, the AFM is a remarkably sensitive detector that can be used to detect separated components. These diverse functional components of microfluidic manipulation have been combined in this work to demonstrate AFM mediated chromatography. AFM mediated chromatography uses channel-less, shear-driven pumping. This is demonstrated with a thin, aluminum oxide substrate and a non-polar solvent system to separate a mixture of lipophilic dyes. In conventional chromatographic terms, this is analogous to thin-layer chromatography using normal phase alumina substrate with sheardriven pumping provided by the AFM tip-cantilever mechanism. The AFM detection of separated components is accomplished by exploiting the variation in the localized friction of the separated components. The AFM tip-cantilever provides the mechanism for producing shear-induced flows and rapid pumping. Shear-driven chromatography (SDC) is a relatively new concept that overcomes the speed and miniaturization limitations of conventional liquid chromatography. SDC is based on a

  16. Atomic physics and reality

    CERN Multimedia

    1985-01-01

    An account of the long standing debate between Niels Bohr and Albert Einstein regarding the validity of the quantum mechanical description of atomic phenomena.With physicts, John Wheeler (Texas), John Bell (CERN), David Rohm (London), Abner Shimony (Boston), Alain Aspect (Paris)

  17. Energy from the Atom.

    Science.gov (United States)

    Smith, Patricia L.

    This curriculum guide was written to supplement fifth and sixth grade science units on matter and energy. It was designed to provide more in-depth material on the atom. The first part, "Teacher Guide," contains background information, biographical sketches of persons in the history of nuclear energy, vocabulary, answer sheets, management sheets…

  18. Atomically Traceable Nanostructure Fabrication.

    Science.gov (United States)

    Ballard, Josh B; Dick, Don D; McDonnell, Stephen J; Bischof, Maia; Fu, Joseph; Owen, James H G; Owen, William R; Alexander, Justin D; Jaeger, David L; Namboodiri, Pradeep; Fuchs, Ehud; Chabal, Yves J; Wallace, Robert M; Reidy, Richard; Silver, Richard M; Randall, John N; Von Ehr, James

    2015-07-17

    Reducing the scale of etched nanostructures below the 10 nm range eventually will require an atomic scale understanding of the entire fabrication process being used in order to maintain exquisite control over both feature size and feature density. Here, we demonstrate a method for tracking atomically resolved and controlled structures from initial template definition through final nanostructure metrology, opening up a pathway for top-down atomic control over nanofabrication. Hydrogen depassivation lithography is the first step of the nanoscale fabrication process followed by selective atomic layer deposition of up to 2.8 nm of titania to make a nanoscale etch mask. Contrast with the background is shown, indicating different mechanisms for growth on the desired patterns and on the H passivated background. The patterns are then transferred into the bulk using reactive ion etching to form 20 nm tall nanostructures with linewidths down to ~6 nm. To illustrate the limitations of this process, arrays of holes and lines are fabricated. The various nanofabrication process steps are performed at disparate locations, so process integration is discussed. Related issues are discussed including using fiducial marks for finding nanostructures on a macroscopic sample and protecting the chemically reactive patterned Si(100)-H surface against degradation due to atmospheric exposure.

  19. Chiral atomically thin films

    Science.gov (United States)

    Kim, Cheol-Joo; Sánchez-Castillo, A.; Ziegler, Zack; Ogawa, Yui; Noguez, Cecilia; Park, Jiwoong

    2016-06-01

    Chiral materials possess left- and right-handed counterparts linked by mirror symmetry. These materials are useful for advanced applications in polarization optics, stereochemistry and spintronics. In particular, the realization of spatially uniform chiral films with atomic-scale control of their handedness could provide a powerful means for developing nanodevices with novel chiral properties. However, previous approaches based on natural or grown films, or arrays of fabricated building blocks, could not offer a direct means to program intrinsic chiral properties of the film on the atomic scale. Here, we report a chiral stacking approach, where two-dimensional materials are positioned layer-by-layer with precise control of the interlayer rotation (θ) and polarity, resulting in tunable chiral properties of the final stack. Using this method, we produce left- and right-handed bilayer graphene, that is, a two-atom-thick chiral film. The film displays one of the highest intrinsic ellipticity values (6.5 deg μm-1) ever reported, and a remarkably strong circular dichroism (CD) with the peak energy and sign tuned by θ and polarity. We show that these chiral properties originate from the large in-plane magnetic moment associated with the interlayer optical transition. Furthermore, we show that we can program the chiral properties of atomically thin films layer-by-layer by producing three-layer graphene films with structurally controlled CD spectra.

  20. Atomic and Molecular Processes

    Science.gov (United States)

    1980-06-25

    The topics investigated experimentally and theoretically by the Pittsburgh Atomic Sciences Institute with applications to high power laser development and atmospheric IR backgrounds are enumerated. Reports containing the detailed scientific progress in these studies are cited. Finally, a list of the journal articles describing the results of the programs, with full references, is given.

  1. Single-Atom Electrocatalysts.

    Science.gov (United States)

    Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong; Du, Dan; Lin, Yuehe

    2017-05-23

    Recent years have witnessed the increasing production of the sustainable and renewable energy. The limitations of electrochemical performances are closely associated with the search for highly efficient electrocatalysts with more rational control of size, shape, composition and structure. Specifically, the rapidly emerging studies on single-atom catalysts (SACs) have sparked new interests in electrocatalysis because of the unique properties such as high catalytic activity, selectivity and 100% atom utilization. In this review, we introduce the innovative synthesis and advanced characterizations of SACs and primarily focus on their electrochemical applications in oxygen reduction/evolution reaction, hydrogen evolution reaction, hydrocarbon conversion reactions for fuel cells (methanol, ethanol and formic acid electrooxidation) and other related fields. Significantly, this unique single atom-depended electrocatalytic performance together with the underlying mechanism will also be discussed. Furthermore, future research directions and challenges are proposed to further realize the ultimate goal of tailoring single-atoms for electrochemical applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Atomic Particle Detection

    Energy Technology Data Exchange (ETDEWEB)

    Hellman, Hal

    1970-01-01

    This booklet tells how scientists observe the particles and electromagnetic radiation that emerges from an atomic nucleus. The equipment used falls into two general categories: counters which count each particle as it passes by, and track detectors, which make a photographic record of the particle's track.

  3. Atomism, Pragmatism, Holism.

    Science.gov (United States)

    Miller, John P.

    1986-01-01

    Examines three world views influencing curriculum development--atomism (underpinning competency-based education), pragmatism (promoting inquiry-based approaches), amd holism (associated with confluent or Waldorf education). Holism embodies the perennial philosophy and attempts to integrate cognitive, affective, and transpersonal dimensions,…

  4. Experiments with Ξ- atoms

    Science.gov (United States)

    Batty, C. J.; Friedman, E.; Gal, A.

    1999-01-01

    Experiments with Ξ- atoms are proposed in order to study the nuclear interaction of Ξ hyperons. The production of Ξ- in the (K-,K+) reaction, the Ξ- stopping in matter, and its atomic cascade are incorporated within a realistic evaluation of the results expected for Ξ- x-ray spectra across the periodic table, using an assumed Ξ-nucleus optical potential Vopt. Several optimal targets for measuring the strong-interaction shift and width of the x-ray transition to the ``last'' atomic level observed are singled out: F, Cl, I, and Pb. The sensitivity of these observables to the parameters of Vopt is considered. The relevance of such experiments is discussed in the context of strangeness -2 nuclear physics and multistrange nuclear matter. Finally, with particular reference to searches for the H dibaryon, the properties of Ξ-d atoms are also discussed. The role of Stark mixing and its effect on S and P state capture of Ξ- by the deuteron together with estimates of the resulting probability for producing the H dibaryon are considered in detail.

  5. Ludwig Boltzmann: Atomic genius

    Energy Technology Data Exchange (ETDEWEB)

    Cercignani, C. [Department of Mathematics, Politecnico di Milano (Italy)]. E-mail: carcer@mate.polimi.it

    2006-09-15

    On the centenary of the death of Ludwig Boltzmann, Carlo Cercignani examines the immense contributions of the man who pioneered our understanding of the atomic nature of matter. The man who first gave a convincing explanation of the irreversibility of the macroscopic world and the symmetry of the laws of physics was the Austrian physicist Ludwig Boltzmann, who tragically committed suicide 100 years ago this month. One of the key figures in the development of the atomic theory of matter, Boltzmann's fame will be forever linked to two fundamental contributions to science. The first was his interpretation of 'entropy' as a mathematically well-defined measure of the disorder of atoms. The second was his derivation of what is now known as the Boltzmann equation, which describes the statistical properties of a gas as made up of molecules. The equation, which described for the first time how a probability can evolve with time, allowed Boltzmann to explain why macroscopic phenomena are irreversible. The key point is that while microscopic objects like atoms can behave reversibly, we never see broken coffee cups reforming because it would involve a long series of highly improbable interactions - and not because it is forbidden by the laws of physics. (U.K.)

  6. Kinetics of tetrataenite disordering

    Energy Technology Data Exchange (ETDEWEB)

    Dos Santos, E., E-mail: edisanfi@cbpf.br [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro (Brazil); Gattacceca, J.; Rochette, P. [Centre Européen de Recherche et d’Enseignement des Géosciences de l’Environnement, UM34, CNRS/Aix-Marseille University, Aix-en-Provence (France); Fillion, G. [Laboratoire National des Champs Magnétiques Intenses (LNCMI), CNRS, UJF, 38042 Grenoble (France); Scorzelli, R.B. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro (Brazil)

    2015-02-01

    Tetrataenite is a chemically ordered L1{sub 0}-type Fe{sub 50}Ni{sub 50} alloy detected for the first time in 1977 by {sup 57}Fe Mössbauer spectroscopy studies in iron meteorites. The thermal history of meteorites, in particular short thermal events like those associated to hypervelocity impacts, can be constrained by tracing the presence of tetrataenite or its disordering into taenite. The knowledge of the disordering kinetics of tetrataenite, that is associated with changes in its magnetic properties, is still very fragmentary so that the time–temperature history of these meteorites cannot be constrained in details. Furthermore, knowledge of disordering kinetics is important due to potential technological application of tetrataenite as a rare-earth free strong magnet. Thus, this work provides the first time–temperature data for disordering reaction of tetrataenite. We have shown that disordering is not an instantaneous process but is a kinetic limited reaction. It was shown that disordering may take place at any temperature above the order–disorder transition for L{sub 10} superstructure phase (∼320 °C) when the appropriate time-scale is considered. This result means that the apparent Curie point for tetrataenite is not an absolute property in the sense that any estimate of this parameter should be referred to a given time-scale. - Highlights: • The first time–temperature data for tetrataenite disordering reaction is provided. • Previous works does not give a complete picture of tetrataenite disordering. • Apparent Curie temperature of tetrataenite should be referred to a time-scale. • Tetrataenite can be used as a probe to detect thermal/shock events recorded in meteorites.

  7. Chemical kinetics modeling

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.; Pitz, W.J. [Lawrence Livermore National Laboratory, CA (United States)

    1993-12-01

    This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.

  8. Stochastic Electrochemical Kinetics

    CERN Document Server

    Beruski, O

    2016-01-01

    A model enabling the extension of the Stochastic Simulation Algorithm to electrochemical systems is proposed. The physical justifications and constraints for the derivation of a chemical master equation are provided and discussed. The electrochemical driving forces are included in the mathematical framework, and equations are provided for the associated electric responses. The implementation for potentiostatic and galvanostatic systems is presented, with results pointing out the stochastic nature of the algorithm. The electric responses presented are in line with the expected results from the theory, providing a new tool for the modeling of electrochemical kinetics.

  9. Kinetic Monte Carlo simulation of thin film growth

    Institute of Scientific and Technical Information of China (English)

    ZHANG; Peifeng(张佩峰); ZHENG; Xiaoping(郑小平); HE; Deyan(贺德衍)

    2003-01-01

    A three-dimensional kinetic Monte Carlo technique has been developed for simulating growth of thin Cu films. The model involves incident atom attachment, diffusion of the atoms on the growing surface, and detachment of the atoms from the growing surface. The related effect by surface atom diffusion was taken into account. A great improvement was made on calculation of the activation energy for atom diffusion based on a reasonable assumption of interaction potential between atoms. The surface roughness and the relative density of the films were simulated as the functions of growth substrate temperature and film thickness. The results showed that there exists an optimum growth temperature Topt at a given deposition rate. When the substrate temperature approaches to Topt, the growing surface becomes smoothing and the relative density of the films increases. The surface roughness minimizes and the relative density saturates at Topt. The surface roughness increases with an increment of substrate temperature when the temperature is higher than Topt. Topt iS a function of the deposition rate and the influence of the deposition rate on the surface roughness depends on the substrate temperatures. The simulation results also showed that the relative density decreases with the increasing of the deposition rate and the average thickness of the film.

  10. Kinetics of wet sodium vapor complex plasma

    Science.gov (United States)

    Mishra, S. K.; Sodha, M. S.

    2014-04-01

    In this paper, we have investigated the kinetics of wet (partially condensed) Sodium vapor, which comprises of electrons, ions, neutral atoms, and Sodium droplets (i) in thermal equilibrium and (ii) when irradiated by light. The formulation includes the balance of charge over the droplets, number balance of the plasma constituents, and energy balance of the electrons. In order to evaluate the droplet charge, a phenomenon for de-charging of the droplets, viz., evaporation of positive Sodium ions from the surface has been considered in addition to electron emission and electron/ion accretion. The analysis has been utilized to evaluate the steady state parameters of such complex plasmas (i) in thermal equilibrium and (ii) when irradiated; the results have been graphically illustrated. As a significant outcome irradiated, Sodium droplets are seen to acquire large positive potential, with consequent enhancement in the electron density.

  11. Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling.

    Science.gov (United States)

    Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas

    2017-07-19

    Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.

  12. Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms

    CERN Document Server

    Béland, Laurent K; Stoller, Roger; Xu, Haixuan

    2014-01-01

    We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Monte Carlo (KMC) techniques that were recently used to solve several materials science problems. We show that if the initial displacements are localized the dimer method and the Activation-Relaxation Technique \\emph{nouveau} provide similar performance. We also show that k-ART and SEAKMC, although based on different approximations, are in agreement with each other, as demonstrated by the examples of 50 vacancies in a 1950-atom Fe box and of interstitial loops in 16000-atom boxes. Generally speaking, k-ART's treatment of geometry and flickers is more flexible, e.g. it can handle amorphous systems, and rigorous than SEAKMC's, while the later's concept of active volumes permits a significant speedup of simulations for the systems under consideration and therefore allows investigations of processes requiring large systems that are not acc...

  13. Synthetic gauge potentials for ultracold neutral atoms

    Science.gov (United States)

    Lin, Yu-Ju; Spielman, I. B.

    2016-09-01

    Synthetic gauge fields for ultracold neutral atoms—engineered using the interaction between laser fields and the atoms’ internal ‘spin’ degrees of freedom—provide promising techniques for generating the large (synthetic) magnetic fields required to reach the fractional quantum Hall (FQH) limit in quantum gases, bosonic or fermionic alike. Because neutral atoms can move in a nearly disorder-free environment and they have extremely simple contact interactions, the resulting FQH states would be revealed in their most essential form. Moreover, bosonic FQH states represent a new frontier and have never been seen in any setting. Going beyond electromagnetism's conventional scalar gauge field, it is possible to create more general non-Abelian gauge potentials. When these are spatially uniform, they are equivalent to spin-orbit coupling familiar in material systems, and can lead to cold atom analogs of topological insulators and topological superconductors. In this tutorial, we introduce basic concepts underlying these gauge fields, making connections to the Aharonov-Bohm phase and geometric phase. We focus on the system of neutral atoms ‘dressed’ by multiple laser beams, where the eigenstates of the resulting Hamiltonian are known as dressed states. Synthetic gauge potentials arise from the unitary transformation required to express these dressed states in terms of the laser-free eigenstates. We discuss stability of laser-dressed atoms corresponding to the adiabatic condition and the probability of non-adiabatic transitions. Adopting both the semiclassical and quantum mechanical approaches, we demonstrate they agree in the suitable limit. We also analyze using both the conventional adiabatic picture and exact picture, where the kinetic energy is neglected in the former and retained in the latter picture.

  14. Kinetics of coal pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Seery, D.J.; Freihaut, J.D.; Proscia, W.M. (United Technologies Research Center, East Hartford, CT (USA)); Howard, J.B.; Peters, W.; Hsu, J.; Hajaligol, M.; Sarofim, A. (Massachusetts Inst. of Tech., Cambridge, MA (USA)); Jenkins, R.; Mallin, J.; Espindola-Merin, B. (Pennsylvania State Univ., University Park, PA (USA)); Essenhigh, R.; Misra, M.K. (Ohio State Univ., Columbus, OH (USA))

    1989-07-01

    This report contains results of a coordinated, multi-laboratory investigation of coal devolatilization. Data is reported pertaining to the devolatilization for bituminous coals over three orders of magnitude in apparent heating rate (100 to 100,000 + {degree}C/sec), over two orders of magnitude in particle size (20 to 700 microns), final particle temperatures from 400 to 1600{degree}C, heat transfer modes ranging from convection to radiative, ambient pressure ranging from near vacuum to one atmosphere pressure. The heat transfer characteristics of the reactors are reported in detail. It is assumed the experimental results are to form the basis of a devolatilization data base. Empirical rate expressions are developed for each phase of devolatilization which, when coupled to an awareness of the heat transfer rate potential of a particular devolatilization reactor, indicate the kinetics emphasized by a particular system reactor plus coal sample. The analysis indicates the particular phase of devolatilization that will be emphasized by a particular reactor type and, thereby, the kinetic expressions appropriate to that devolatilization system. Engineering rate expressions are developed from the empirical rate expressions in the context of a fundamental understanding of coal devolatilization developed in the course of the investigation. 164 refs., 223 figs., 44 tabs.

  15. Chemical kinetics of gas reactions

    CERN Document Server

    Kondrat'Ev, V N

    2013-01-01

    Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema

  16. Atomic data on inelastic processes in low-energy beryllium-hydrogen collisions

    Science.gov (United States)

    Yakovleva, Svetlana A.; Voronov, Yaroslav V.; Belyaev, Andrey K.

    2016-08-01

    Aims: Inelastic processes in low-energy Be + H and Be+ + H- collisions are treated for the states from the ground and up to the ionic state with the aim to provide rate coefficients needed for non-local thermodynamic equilibrium (non-LTE) modeling of beryllium spectra in cool stellar atmospheres. Methods: The electronic molecular structure is determined by using a recently proposed model quantum approach that is based on an asymptotic method. Nonadiabatic nuclear dynamics is treated by means of multichannel formulas, based on the Landau-Zener model for nonadiabatic transition probabilities. Results: The cross sections and the rate coefficients for inelastic processes in Be + H and Be+ + H- collisions are calculated for all transitions between 13 low-lying covalent states plus the ionic state. It is shown that the highest rate coefficient values correspond to the mutual neutralization processes with the final states Be(2s3s 1S), Be(2s3p 1,3P), Be(2s3d 3D). These processes, as well as some of the excitation, de-excitation and ion-pair formation processes, are likely to be important for non-LTE modeling. Tables A.1-A.10 are also available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/593/A27

  17. Fe atom exchange between aqueous Fe2+ and magnetite.

    Science.gov (United States)

    Gorski, Christopher A; Handler, Robert M; Beard, Brian L; Pasakarnis, Timothy; Johnson, Clark M; Scherer, Michelle M

    2012-11-20

    The reaction between magnetite and aqueous Fe(2+) has been extensively studied due to its role in contaminant reduction, trace-metal sequestration, and microbial respiration. Previous work has demonstrated that the reaction of Fe(2+) with magnetite (Fe(3)O(4)) results in the structural incorporation of Fe(2+) and an increase in the bulk Fe(2+) content of magnetite. It is unclear, however, whether significant Fe atom exchange occurs between magnetite and aqueous Fe(2+), as has been observed for other Fe oxides. Here, we measured the extent of Fe atom exchange between aqueous Fe(2+) and magnetite by reacting isotopically "normal" magnetite with (57)Fe-enriched aqueous Fe(2+). The extent of Fe atom exchange between magnetite and aqueous Fe(2+) was significant (54-71%), and went well beyond the amount of Fe atoms found at the near surface. Mössbauer spectroscopy of magnetite reacted with (56)Fe(2+) indicate that no preferential exchange of octahedral or tetrahedral sites occurred. Exchange experiments conducted with Co-ferrite (Co(2+)Fe(2)(3+)O(4)) showed little impact of Co substitution on the rate or extent of atom exchange. Bulk electron conduction, as previously invoked to explain Fe atom exchange in goethite, is a possible mechanism, but if it is occurring, conduction does not appear to be the rate-limiting step. The lack of significant impact of Co substitution on the kinetics of Fe atom exchange, and the relatively high diffusion coefficients reported for magnetite suggest that for magnetite, unlike goethite, Fe atom diffusion is a plausible mechanism to explain the rapid rates of Fe atom exchange in magnetite.

  18. Absorption imaging of ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Smith, David A.; Aigner, Simon; Hofferberth, Sebastian

    2011-01-01

    Imaging ultracold atomic gases close to surfaces is an important tool for the detailed analysis of experiments carried out using atom chips. We describe the critical factors that need be considered, especially when the imaging beam is purposely reflected from the surface. In particular we present...... methods to measure the atom-surface distance, which is a prerequisite for magnetic field imaging and studies of atom surface-interactions....

  19. Atomic Coherent Trapping and Properties of Trapped Atom

    Institute of Scientific and Technical Information of China (English)

    YANG Guo-Jian; XIA Li-Xin; XIE Min

    2006-01-01

    Based on the theory of velocity-selective coherent population trapping, we investigate an atom-laser system where a pair of counterpropagating laser fields interact with a three-level atom. The influence of the parametric condition on the properties of the system such as velocity at which the atom is selected to be trapped, time needed for finishing the coherent trapping process, and possible electromagnetically induced transparency of an altrocold atomic medium,etc., is studied.

  20. Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective aluminum(111) surface using first principles calculations

    Science.gov (United States)

    Guiltat, Mathilde; Brut, Marie; Vizzini, Sébastien; Hémeryck, Anne

    2017-03-01

    First principles calculations are conducted to investigate kinetic behavior of oxygen species at the surface of clean and defective Al(111) substrate. Oxygen island, aluminum vacancy, aluminum sub-vacancy, aluminum ad-atom and aluminum terraces defects are addressed. Adsorption of oxygen molecule is first performed on all these systems resulting in dissociated oxygen atoms in main cases. The obtained adsorbed configurations are then picked to study the behavior of atomic oxygen specie and get a detailed understanding on the effect of the local environment on the ability of the oxygen atom to diffuse on the surface. We pointed out that local environment impacts energetics of oxygen atom diffusion. Close packed oxygen island, sub-vacancy and ad-atoms favor oxygen atom stability and decrease mobility of oxygen atom on the surface, to be seen as surface area for further nucleation of oxygen island.

  1. Chemical Kinetics of Hydrocarbon Ignition in Practical Combustion Systems

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.

    2000-07-07

    Chemical kinetic factors of hydrocarbon oxidation are examined in a variety of ignition problems. Ignition is related to the presence of a dominant chain branching reaction mechanism that can drive a chemical system to completion in a very short period of time. Ignition in laboratory environments is studied for problems including shock tubes and rapid compression machines. Modeling of the laboratory systems are used to develop kinetic models that can be used to analyze ignition in practical systems. Two major chain branching regimes are identified, one consisting of high temperature ignition with a chain branching reaction mechanism based on the reaction between atomic hydrogen with molecular oxygen, and the second based on an intermediate temperature thermal decomposition of hydrogen peroxide. Kinetic models are then used to describe ignition in practical combustion environments, including detonations and pulse combustors for high temperature ignition, and engine knock and diesel ignition for intermediate temperature ignition. The final example of ignition in a practical environment is homogeneous charge, compression ignition (HCCI) which is shown to be a problem dominated by the kinetics intermediate temperature hydrocarbon ignition. Model results show why high hydrocarbon and CO emissions are inevitable in HCCI combustion. The conclusion of this study is that the kinetics of hydrocarbon ignition are actually quite simple, since only one or two elementary reactions are dominant. However, there are many combustion factors that can influence these two major reactions, and these are the features that vary from one practical system to another.

  2. Adsorption analysis equilibria and kinetics

    CERN Document Server

    Do, Duong D

    1998-01-01

    This book covers topics of equilibria and kinetics of adsorption in porous media. Fundamental equilibria and kinetics are dealt with for homogeneous as well as heterogeneous particles. Five chapters of the book deal with equilibria and eight chapters deal with kinetics. Single component as well as multicomponent systems are discussed. In kinetics analysis, we deal with the various mass transport processes and their interactions inside a porous particle. Conventional approaches as well as the new approach using Maxwell-Stefan equations are presented. Various methods to measure diffusivity, such

  3. Stochastic Kinetics of Nascent RNA

    Science.gov (United States)

    Xu, Heng; Skinner, Samuel O.; Sokac, Anna Marie; Golding, Ido

    2016-09-01

    The stochastic kinetics of transcription is typically inferred from the distribution of RNA numbers in individual cells. However, cellular RNA reflects additional processes downstream of transcription, hampering this analysis. In contrast, nascent (actively transcribed) RNA closely reflects the kinetics of transcription. We present a theoretical model for the stochastic kinetics of nascent RNA, which we solve to obtain the probability distribution of nascent RNA per gene. The model allows us to evaluate the kinetic parameters of transcription from single-cell measurements of nascent RNA. The model also predicts surprising discontinuities in the distribution of nascent RNA, a feature which we verify experimentally.

  4. Kinetic energy release of diatomic and linear triatomic molecules in intense femtosecond laser fields

    Institute of Scientific and Technical Information of China (English)

    Chen Jian-Xin; Ma Ri; Ren Hai-Zhen; Li Xia; Wu Cheng-Yin; Yang Hong; Gong Qi-Huang

    2004-01-01

    @@ The kinetic energy release of fragment ions produced by the interaction of femtosecond laser pulse radiation with diatomic and linear triatomic molecules N2, CO, CO2 and CS2 is investigated. In the case of linear polarization, angles at which the kinetic energy release of ions has the maximum value are different from the alignment of molecules though the kinetic energy release of fragment atomic ions depends on the angle between the laser polarization vector and the detection axis of the time-of-flight.

  5. Fine kinetics of natural physical ageing in glassy As{sub 10}Se{sub 90}

    Energy Technology Data Exchange (ETDEWEB)

    Balitska, V. [Institute of Materials, Scientific Research Company “Carat”, 202 Stryjska Str., 79031 Lviv (Ukraine); Lviv State University of Vital Activity Safety, 35, Kleparivska Str., Lviv 79007 (Ukraine); Golovchak, R. [Department of Physics and Astronomy, Austin Peay State University, Clarksville, TN 37044 (United States); Kozdras, A. [Faculty of Physics of Opole Technical University, 75, Ozimska Str., Opole 45370 (Poland); Shpotyuk, O., E-mail: shpotyuk@novas.lviv.ua [Institute of Materials, Scientific Research Company “Carat”, 202 Stryjska Str., 79031 Lviv (Ukraine); Institute of Physics, Jan Dlugosz University, Al. Armii Krajowej 13/15, Czestochowa 42201 (Poland)

    2014-02-01

    Sigmoid behavior of natural physical ageing in glassy As{sub 10}Se{sub 90} reveals multi-step-wise growing kinetics of enthalpy losses. Phenomenological description of this kinetics can be adequately developed in terms of first-order relaxation processes, tending atomic structure from initial towards more thermodynamically equilibrium state. This kinetics is shown to obey characteristic stretched exponential behavior originated from a number of growing steps, attributed to the interconnected processes of chalcogen chain alignment and cooperative shrinkage of glass network.

  6. Ozone kinetics in low-pressure discharges

    Science.gov (United States)

    Guerra, Vasco; Marinov, Daniil; Guaitella, Olivier; Rousseau, Antoine

    2012-10-01

    Ozone kinetics is quite well established at atmospheric pressure, due to the importance of ozone in atmospheric chemistry and to the development of industrial ozone reactors. However, as the pressure is decreased and the dominant three-body reactions lose importance, the main mechanisms involved in the creation and destruction of ozone are still surrounded by important uncertainties. In this work we develop a self-consistent model for a pulsed discharge and its afterglow operating in a Pyrex reactor with inner radius 1 cm, at pressures in the range 1-5 Torr and discharge currents of 40-120 mA. The model couples the electron Boltzmann equation with a system of equations for the time evolution of the heavy particles. The calculations are compared with time-dependent measurements of ozone and atomic oxygen. Parametric studies are performed in order to clarify the role of vibrationally excited ozone in the overall kinetics and to establish the conditions where ozone production on the surface may become important. It is shown that vibrationally excited ozone does play a significant role, by increasing the time constants of ozone formation. Moreover, an upper limit for the ozone formation at the wall in these conditions is set at 10(-4).

  7. Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.

    Science.gov (United States)

    Anderson, James S M; Ayers, Paul W

    2011-11-17

    The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.

  8. Theoretical Study on the Reaction Mechanism and Kinetics of Fluorine and Chlorine Atoms with Ozone and Methane%F,Cl原子与臭氧和甲烷反应机理和反应动力学的理论研究

    Institute of Scientific and Technical Information of China (English)

    李来才; 徐伯华; 邓平

    2002-01-01

    Ab initio UMP2(full) method was performed to study the reaction mechanism of F and Cl atoms with methane and ozone.The geometry configurations of reactants,products,intermediates and transition states were optimized at UMP2(full)/6-31G* level and the energies of stationary points along the pathways were calculated at Gaussian-3(G3) and G3MP2 level.The results show that fluorine atoms react with ozone as violently as chlorine atoms;during the process of the reaction F+CH4,the hydrogen bond forms,the bond energy is 3.71 kJ/mol.In addition,fluorine atoms react readily with methane to form the intermediate with a hydrogen bond,which easily decomposed to form HF with stable properties.That is to say,the reaction F+CH4 is prior to the reaction F+O3 when there is a competition between methane and ozone.However,there is no hydrogen bond in the reaction Cl+CH4,and the reaction Cl+O3 is prior to Cl+CH4 when there is a competition between methane and ozone.Besides,we have calculated the rate constants of the fluorine and chlorine atoms with methane and ozone reactions.Therefore we can reasonably explain why chlorine atoms are the main reactants depleting ozone,while the more active fluorine atoms deplete less ozone.%用量子化学从头计算UMP2(full)方法研究F和Cl 原子与甲烷分子和臭氧之间的反应机理,优化了反应物、产物、中间体和过渡态的几何构型,在Gaussian-3(G3)和G3MP2水平计算了它们的能量.研究结果表明:F原子与Cl原子一样与臭氧之间有很强的反应活性,而F原子与甲烷分子反应过程中有氢键生成,键能为3.71 kJ/mol,F原子与甲烷分子之间反应活性比与臭氧分子之间反应活性强.F原子易与甲烷分子生成含有氢键的化合物,且很快分解生成化学性质非常稳定的HF,能同F+O3反应竞争.而Cl原子甲烷分子反应过程中则无氢键生成现象.且在Cl原子与臭氧和甲烷之间竞争反应时,Cl原子与臭氧之间反应优先,同时我们还对F

  9. Kinetics of complex plasmas

    CERN Document Server

    Sodha, Mahendra Singh

    2014-01-01

    The presentation in the book is based on charge balance on the dust particles, number and energy balance of the constituents and atom-ion-electron interaction in the gaseous plasma. Size distribution of dust particles, statistical mechanics, Quantum effects in electron emission from and accretion on dust particles and nonlinear interaction of complex plasmas with electric and electromagnetic fields have been discussed in the book. The book introduces the reader to basic concepts and typical applications. The book should be of use to researchers, engineers and graduate students.

  10. Proceedings of the international seminar on atomic processes in plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Takako; Murakami, Izumi [eds.

    2000-01-01

    The International Seminar on Atomic Processes in Plasmas (ISAPP), a satellite meeting to the ICPEAC was held July 28-29 at the National Institute for Fusion Science in Toki, Gifu, Japan. About 110 scientists attended the ISAPP meeting and discussed atomic processes and atomic data required for fusion research. This Proceedings book includes the papers of the talks, posters and panel discussion given at the meeting. The invited talks described the super configuration array method for complex spectra, near-LTE atomic kinetics, R-matrix calculations, the binary-encounter dipole model for electron-impact ionization of molecules, other calculations of molecular processes, the ADAS project and the NIFS atomic data-base, and a survey of the role of molecular processes in divertor plasmas. On the experimental side crossed-beam ion-ion collision-experiments for charge transfer, and storage-ring and EBIT measurements of ionization, excitation and dielectronic recombination cross-sections were presented, and atomic processes important for x-ray laser experiments and x-ray spectroscopy of astrophysical plasmas were described. The new method of plasma polarization spectroscopy was outlined. There was also a spectroscopic study of particle transport in JT-60U, new results for detached plasmas, and a sketch of the first hot plasma experiments with the Large Helical Device recently completed at NIFS. The 63 of the presented papers are indexed individually. (J.P.N.)

  11. Scattering of Ultracold Atoms from an Oscillating Barrier

    Science.gov (United States)

    Pyle, Andrew; Fancher, Charles; Ivory, Megan; Das, Kunal; Byrd, Tommy; Mitchell, Kevin; Delos, John; Aubin, Seth

    2016-05-01

    We present progress on an experiment to study 1D quantum mechanical scattering by an amplitude-modulated barrier. The barrier oscillating at frequency ω imparts or subtracts kinetic energy in discrete amounts from the scattered atoms. Simulations confirm that the atomic energy spectrum resembles a comb with a tooth spacing of ℏω . We present an atom chip-based system to study the scattering dynamics with Bose-Einstein condensates (BEC). A BEC is released from an optical dipole trap, while a modulated magnetic field gradient controls the vertical motion of the BEC as it travels towards a focused laser beam that serves as the barrier. Detection is carried out with a time of flight technique to resolve discrete atomic sidebands. This is a first step towards implementing a pump with atoms based on two such barriers modulated out of phase with one another. Ballistic quantum pumping was originally proposed for ballistic electron transport in nanowires, but has proven difficult to implement. The atomic approach is a route around the bottleneck in solid state systems, as optical superlattice experiments have recently confirmed. Work supported by W&M.

  12. Desorption of alkali atoms from 4He nanodroplets.

    Science.gov (United States)

    Hernando, Alberto; Barranco, Manuel; Pi, Martí; Loginov, Evgeniy; Langlet, Marina; Drabbels, Marcel

    2012-03-21

    The dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron spectroscopy has revealed that excitation of the alkali atoms via the (n + 1)s ←ns transition leads to the desorption of these atoms. The mean kinetic energy of the desorbed atoms, as determined by ion imaging, shows a linear dependence on excitation frequency. These experimental findings are analyzed within a three-dimensional, time-dependent density functional approach for the helium droplet combined with a Bohmian dynamics description of the desorbing atom. This hybrid method reproduces well the key experimental observables. The dependence of the observables on the impurity mass is discussed by comparing the results obtained for the (6)Li and (7)Li isotopes. The calculations show that the desorption of the excited alkali atom is accompanied by the creation of highly non-linear density waves in the helium droplet that propagate at supersonic velocities.

  13. From the warm magnetized atomic medium to molecular clouds

    CERN Document Server

    Hennebelle, P; Vázquez-Semadeni, E; Klessen, R; Audit, E

    2008-01-01

    {It has recently been proposed that giant molecular complexes form at the sites where streams of diffuse warm atomic gas collide at transonic velocities.} {We study the global statistics of molecular clouds formed by large scale colliding flows of warm neutral atomic interstellar gas under ideal MHD conditions. The flows deliver material as well as kinetic energy and trigger thermal instability leading eventually to gravitational collapse.} {We perform adaptive mesh refinement MHD simulations which, for the first time in this context, treat self-consistently cooling and self-gravity.} {The clouds formed in the simulations develop a highly inhomogeneous density and temperature structure, with cold dense filaments and clumps condensing from converging flows of warm atomic gas. In the clouds, the column density probability density distribution (PDF) peaks at $\\sim 2 \\times 10^{21} \\psc$ and decays rapidly at higher values; the magnetic intensity correlates weakly with density from $n \\sim 0.1$ to $10^4 \\pcc$, an...

  14. An ignition key for atomic-scale engines.

    Science.gov (United States)

    Dundas, Daniel; Cunningham, Brian; Buchanan, Claire; Terasawa, Asako; Paxton, Anthony T; Todorov, Tchavdar N

    2012-10-10

    A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling.

  15. Optical atomic clocks

    CERN Document Server

    Poli, N; Gill, P; Tino, G M

    2014-01-01

    In the last ten years extraordinary results in time and frequency metrology have been demonstrated. Frequency-stabilization techniques for continuous-wave lasers and femto-second optical frequency combs have enabled a rapid development of frequency standards based on optical transitions in ultra-cold neutral atoms and trapped ions. As a result, today's best performing atomic clocks tick at an optical rate and allow scientists to perform high-resolution measurements with a precision approaching a few parts in $10^{18}$. This paper reviews the history and the state of the art in optical-clock research and addresses the implementation of optical clocks in a possible future redefinition of the SI second as well as in tests of fundamental physics.

  16. Rotary cup slurry atomization

    Science.gov (United States)

    Sommer, H. T.; Marnicio, R. J.

    1983-06-01

    The theory of a two-phase flow in a rotating cup atomizer is described. The analysis considers the separation of the solid and liquid media thus realistically modeling the flow of two layers along the inner cup wall: a slurry of increasing solids concentration and a supernatent liquid layer. The analysis is based on the earlier work of Hinze and Milborn (1950) which addressed the flow within a rotary cup for a homogeneous liquid. The superimposition of a settling velocity under conditions of high centrifugal acceleration permits the extended analysis of the separation of the two phases. Appropriate boundary conditions have been applied to the film's free surface and the cup wall and to match the flow characteristics at the liquid-slurry interface. The changing slurry viscosity, increasing nonlinearly with growing solid loading, was also considered. A parameter study illustrates the potential for a cup design to provide optimal slurry and liquid film thicknesses for effective atomization.

  17. Cavity enhanced atomic magnetometry

    CERN Document Server

    Crepaz, Herbert; Dumke, Rainer

    2015-01-01

    Atom sensing based on Faraday rotation is an indispensable method for precision measurements, universally suitable for both hot and cold atomic systems. Here we demonstrate an all-optical magnetometer where the optical cell for Faraday rotation spectroscopy is augmented with a low finesse cavity. Unlike in previous experiments, where specifically designed multipass cells had been employed, our scheme allows to use conventional, spherical vapour cells. Spherical shaped cells have the advantage that they can be effectively coated inside with a spin relaxation suppressing layer providing long spin coherence times without addition of a buffer gas. Cavity enhancement shows in an increase in optical polarization rotation and sensitivity compared to single-pass configurations.

  18. Cavity enhanced atomic magnetometry.

    Science.gov (United States)

    Crepaz, Herbert; Ley, Li Yuan; Dumke, Rainer

    2015-10-20

    Atom sensing based on Faraday rotation is an indispensable method for precision measurements, universally suitable for both hot and cold atomic systems. Here we demonstrate an all-optical magnetometer where the optical cell for Faraday rotation spectroscopy is augmented with a low finesse cavity. Unlike in previous experiments, where specifically designed multipass cells had been employed, our scheme allows to use conventional, spherical vapour cells. Spherical shaped cells have the advantage that they can be effectively coated inside with a spin relaxation suppressing layer providing long spin coherence times without addition of a buffer gas. Cavity enhancement shows in an increase in optical polarization rotation and sensitivity compared to single-pass configurations.

  19. The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms.

    Science.gov (United States)

    Maldonado, Alejandro F; Aucar, Gustavo A

    2009-07-21

    Fully relativistic calculations of NMR magnetic shielding on XYH3 (X = C, Si, Ge and Sn; Y = Br, I), XHn (n = 1-4) molecular systems and noble gases performed with a fully relativistic polarization propagator formalism at the RPA level of approach are presented. The rate of convergence (size of basis set and time involved) for calculations with both kinetic balance prescriptions, RKB and UKB, were investigated. Calculations with UKB makes it feasible to obtain reliable results for two or more heavy-atom-containing molecules. For such XYH3 systems, the influence of heavy vicinal halogen atoms on sigma(X) is such that heavy atom effects on heavy atoms (vicinal plus their own effects or HAVHA + HAHA effects) amount to 30.50% for X = Sn and Y = I; being the HAHA effect of the order of 25%. So the vicinal effect alone is of the order of 5.5%. The vicinal heavy atom effect on light atoms (HALA effect) is of the order of 28% for X = C and Y = I. A similar behaviour, but of opposite sign, is observed for sigma(Y) for which sigmaR-NR (I; X = C) (HAHA effect) is around 27% and sigmaR-NR(I; X = Sn) (HAVHA + HAHA effects) is close to 21%. Its electronic origin is paramagnetic for halogen atoms but both dia- and paramagnetic for central atoms. The effect on two bond distant hydrogen atoms is such that the largest variation of sigma(H) within the same family of XYH3 molecules appears for X = Si and Y = I: around 20%. In this case sigma(H; X = Sn, Y = I) = 33.45 ppm and sigma(H; X = Sn, Y = H) = 27.82 ppm.

  20. Real and Hybrid Atomic Orbitals.

    Science.gov (United States)

    Cook, D. B.; Fowler, P. W.

    1981-01-01

    Demonstrates that the Schrodinger equation for the hydrogenlike atom separates in both spheroconal and prolate spheroidal coordinates and that these separations provide a sound theoretical basis for the real and hybrid atomic orbitals. (Author/SK)

  1. Atom-Light Hybrid Interferometer.

    Science.gov (United States)

    Chen, Bing; Qiu, Cheng; Chen, Shuying; Guo, Jinxian; Chen, L Q; Ou, Z Y; Zhang, Weiping

    2015-07-24

    A new type of hybrid atom-light interferometer is demonstrated with atomic Raman amplification processes replacing the beam splitting elements in a traditional interferometer. This nonconventional interferometer involves correlated optical and atomic waves in the two arms. The correlation between atoms and light developed with the Raman process makes this interferometer different from conventional interferometers with linear beam splitters. It is observed that the high-contrast interference fringes are sensitive to the optical phase via a path change as well as the atomic phase via a magnetic field change. This new atom-light correlated hybrid interferometer is a sensitive probe of the atomic internal state and should find wide applications in precision measurement and quantum control with atoms and photons.

  2. Atomic Weights and Isotopic Compositions

    Science.gov (United States)

    SRD 144 Atomic Weights and Isotopic Compositions (Web, free access)   The atomic weights are available for elements 1 through 111, and isotopic compositions or abundances are given when appropriate.

  3. Into the atom and beyond

    CERN Multimedia

    1989-01-01

    Magnifying an atom to football pitch size. The dense nucleus, carrying almost all the atomic mass, is much smaller than the ball. The players (the electrons) would see something about the size of a marble!

  4. Artificial Rydberg atom

    Energy Technology Data Exchange (ETDEWEB)

    Joe, Yong S. [Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN 47306 (United States)], E-mail: ysjoe@bsu.edu; Mkrtchian, Vanik E. [Institute for Physical Research, Armenian Academy of Sciences, Ashtarak-2, 378410, Republic of Armenia (Armenia); Lee, Sun H. [Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN 47306 (United States)

    2009-03-02

    We analyze bound states of an electron in the field of a positively charged nanoshell. We find that the binding and excitation energies of the system decrease when the radius of the nanoshell increases. We also show that the ground and the first excited states of this system have remarkably the same properties of the highly excited Rydberg states of a hydrogen-like atom, i.e., a high sensitivity to the external perturbations and long radiative lifetimes.

  5. Atom Interferometry Progress

    Science.gov (United States)

    1990-04-19

    Casher effect . RECENT PUBLICATION Atom Optics, David W. Keith and David E. Pritchard, New frontiers in QED and Quantumoptics, (Plenum Press, New York...frequencies (< 10 Hz) where the passive system is least effective . The reduction of relative motion provided by the active system will allow us to use much...experimental objective will probably be a demonstration of Berry’s phase with bosons. Another possibility would be an improved measurement of the Aharonov

  6. Atomic emission spectroscopy

    Science.gov (United States)

    Andrew, K. H.

    1975-01-01

    The relationship between the Slater-Condon theory and the conditions within the atom as revealed by experimental data was investigated. The first spectrum of Si, Rb, Cl, Br, I, Ne, Ar, and Xe-136 and the second spectrum of As, Cu, and P were determined. Methods for assessing the phase stability of fringe counting interferometers and the design of an autoranging scanning system for digitizing the output of an infrared spectrometer and recording it on magnetic tape are described.

  7. Strange exotic atoms

    Science.gov (United States)

    Friedman, E.

    1998-08-01

    Exotic atoms of K- and Σ- are analyzed using density-dependent optical potentials constrained by a low-density limit. Emphasis is placed on radial sensitivities of the real potential. A potential depth of 180MeV inside nuclei is confirmed for K-. For Σ- a shallow attractive potential outside the nuclear surface becomes repulsive in the interior. The information content of limited data sets is demonstrated.

  8. Atomic lighthouse effect.

    Science.gov (United States)

    Máximo, C E; Kaiser, R; Courteille, Ph W; Bachelard, R

    2014-11-01

    We investigate the deflection of light by a cold atomic cloud when the light-matter interaction is locally tuned via the Zeeman effect using magnetic field gradients. This "lighthouse" effect is strongest in the single-scattering regime, where deviation of the incident field is largest. For optically dense samples, the deviation is reduced by collective effects, as the increase in linewidth leads to a decrease in magnetic field efficiency.

  9. The Atomic Lighthouse Effect

    CERN Document Server

    Máximo, C E; Courteille, Ph W; Bachelard, R

    2014-01-01

    We investigate the deflection of light by a cold atomic cloud when the light-matter interaction is locally tuned via the Zeeman effect using magnetic field gradients. This "lighthouse" effect is strongest in the single-scattering regime, where deviation of the incident field is largest. For optically dense samples, the deviation is reduced by collective effects, as the increase in linewidth leads to a decrease of the magnetic field efficiency.

  10. Ghost imaging with atoms

    Science.gov (United States)

    Khakimov, R. I.; Henson, B. M.; Shin, D. K.; Hodgman, S. S.; Dall, R. G.; Baldwin, K. G. H.; Truscott, A. G.

    2016-12-01

    Ghost imaging is a counter-intuitive phenomenon—first realized in quantum optics—that enables the image of a two-dimensional object (mask) to be reconstructed using the spatio-temporal properties of a beam of particles with which it never interacts. Typically, two beams of correlated photons are used: one passes through the mask to a single-pixel (bucket) detector while the spatial profile of the other is measured by a high-resolution (multi-pixel) detector. The second beam never interacts with the mask. Neither detector can reconstruct the mask independently, but temporal cross-correlation between the two beams can be used to recover a ‘ghost’ image. Here we report the realization of ghost imaging using massive particles instead of photons. In our experiment, the two beams are formed by correlated pairs of ultracold, metastable helium atoms, which originate from s-wave scattering of two colliding Bose-Einstein condensates. We use higher-order Kapitza-Dirac scattering to generate a large number of correlated atom pairs, enabling the creation of a clear ghost image with submillimetre resolution. Future extensions of our technique could lead to the realization of ghost interference, and enable tests of Einstein-Podolsky-Rosen entanglement and Bell’s inequalities with atoms.

  11. Zitterbewegung in Cold Atoms

    Science.gov (United States)

    Penteado, Poliana; Egues, J. Carlos

    2013-03-01

    In condensed matter systems, the coupling between spatial and spin degrees of freedom through the spin-orbit (SO) interaction offers the possibility of manipulating the electron spin via its orbital motion. The proposal by Datta and Das of a `spin transistor' for example, highlights the use of the SO interaction to control the electron spin via electrical means. Recently, arrangements of crossed lasers and magnetic fields have been used to trap and cool atoms in optical lattices and also to create light-induced gauge potentials, which mimic the SO interactions in real solids. In this work, we investigate the Zitterbewegung in cold atoms by starting from the effective SO Hamiltonian derived in Ref.. Cross-dressed atoms as effective spins can provide a proper setting in which to observe this effect, as the relevant parameter range of SO strengths may be more easily attainable in this context. We find a variety of peculiar Zitterbewegung orbits in real and pseudo-spin spaces, e.g., cycloids and ellipses - all of which obtained with realistic parameters. This work is supported by FAPESP, CAPES and CNPq.

  12. Heavy atom isotope effects on enzymatic reactions

    Science.gov (United States)

    Paneth, Piotr

    1994-05-01

    The theory of isotope effects, which has proved to be extremely useful in providing geometrical details of transition states in a variety of chemical reactions, has recently found an application in studies of enzyme-catalyzed reactions. These reactions are multistep in nature with few steps being partially rate-limiting, thus interpretation of these isotope effects is more complex. The theoretical framework of heavy-atom isotope effects on enzymatic reactions is critically analyzed on the basis of recent results of: carbon kinetic isotope effects on carbonic anhydrase and catalytic antibodies; multiple carbon, deuterium isotope effects on reactions catalyzed by formate decarboxylase; oxygen isotope effects on binding processes in reactions catalyzed by pyruvate kinase; and equilibrium oxygen isotope effect on binding an inhibitor to lactate dehydrogenase. The advantages and disadvantages of reaction complexity in learning details of formal and molecular mechanisms are discussed in the examples of reactions catalyzed by phosphoenolpyruvate carboxylase, orotidine decarboxylase and glutamine synthetase.

  13. Atoms of multistationarity in chemical reaction networks

    CERN Document Server

    Joshi, Badal

    2011-01-01

    Chemical reaction networks taken with mass-action kinetics are dynamical systems that arise in chemical engineering and systems biology. Deciding whether a chemical reaction network admits multiple positive steady states is to determine existence of multiple positive solutions to a system of polynomials with unknown coefficients. In this work, we consider the question of whether the minimal (in a precise sense) networks, which we propose to call `atoms of multistationarity,' characterize the entire set of multistationary networks. We show that if a subnetwork admits multiple nondegenerate positive steady states, then these steady states can be extended to establish multistationarity of a larger network, provided that the two networks share the same stoichiometric subspace. Our result provides the mathematical foundation for a technique used by Siegal-Gaskins et al. of establishing bistability by way of `network ancestry.' Here, our main application is for enumerating small multistationary continuous-flow stir...

  14. Size distribution of islands according to 2D growth model with 2 kinds of diffusion atoms

    CERN Document Server

    Yamauchi, R; Koyama, M; Sasakura, H; Nakata, Y; Muto, S

    2015-01-01

    We simulated the growth of 2D islands with 2 kinds of diffusion atoms using the kinetic Monte- Carlo (kMC) method. As a result, we found that the slow atoms tend to create nuclei and determine the island volume distribution, along with additional properties such as island density. We also conducted a theoretical analysis using the rate equation of the point-island model to confirm these results.

  15. Scales and kinetics of granular flows.

    Science.gov (United States)

    Goldhirsch, I.

    1999-09-01

    When a granular material experiences strong forcing, as may be the case, e.g., for coal or gravel flowing down a chute or snow (or rocks) avalanching down a mountain slope, the individual grains interact by nearly instantaneous collisions, much like in the classical model of a gas. The dissipative nature of the particle collisions renders this analogy incomplete and is the source of a number of phenomena which are peculiar to "granular gases," such as clustering and collapse. In addition, the inelasticity of the collisions is the reason that granular gases, unlike atomic ones, lack temporal and spatial scale separation, a fact manifested by macroscopic mean free paths, scale dependent stresses, "macroscopic measurability" of "microscopic fluctuations" and observability of the effects of the Burnett and super-Burnett "corrections." The latter features may also exist in atomic fluids but they are observable there only under extreme conditions. Clustering, collapse and a kinetic theory for rapid flows of dilute granular systems, including a derivation of boundary conditions, are described alongside the mesoscopic properties of these systems with emphasis on the effects, theoretical conclusions and restrictions imposed by the lack of scale separation. (c) 1999 American Institute of Physics.

  16. Kinetic transport in crystals

    CERN Document Server

    Marklof, Jens

    2009-01-01

    One of the central challenges in kinetic theory is the derivation of macroscopic evolution equations--describing, for example, the dynamics of an electron gas--from the underlying fundamental microscopic laws of classical or quantum mechanics. An iconic mathematical model in this research area is the Lorentz gas, which describes an ensemble of non-interacting point particles in an infinite array of spherical scatterers. In the case of a disordered scatterer configuration, the classical results by Gallavotti, Spohn and Boldrighini-Bunimovich-Sinai show that the time evolution of a macroscopic particle cloud is governed, in the limit of small scatterer density (Boltzmann-Grad limit), by the linear Boltzmann equation. In this lecture I will discuss the recent discovery that for a periodic configuration of scatterers the linear Boltzmann equation fails, and the random flight process that emerges in the Boltzmann-Grad limit is substantially more complicated. The key ingredient in the description of the limiting st...

  17. Kinetic inductance magnetometer.

    Science.gov (United States)

    Luomahaara, Juho; Vesterinen, Visa; Grönberg, Leif; Hassel, Juha

    2014-09-10

    Sensing ultra-low magnetic fields has various applications in the fields of science, medicine and industry. There is a growing need for a sensor that can be operated in ambient environments where magnetic shielding is limited or magnetic field manipulation is involved. To this end, here we demonstrate a new magnetometer with high sensitivity and wide dynamic range. The device is based on the current nonlinearity of superconducting material stemming from kinetic inductance. A further benefit of our approach is of extreme simplicity: the device is fabricated from a single layer of niobium nitride. Moreover, radio frequency multiplexing techniques can be applied, enabling the simultaneous readout of multiple sensors, for example, in biomagnetic measurements requiring data from large sensor arrays.

  18. Kinetics of Social Contagion

    Science.gov (United States)

    Ruan, Zhongyuan; Iñiguez, Gerardo; Karsai, Márton; Kertész, János

    2015-11-01

    Diffusion of information, behavioral patterns or innovations follows diverse pathways depending on a number of conditions, including the structure of the underlying social network, the sensitivity to peer pressure and the influence of media. Here we study analytically and by simulations a general model that incorporates threshold mechanism capturing sensitivity to peer pressure, the effect of "immune" nodes who never adopt, and a perpetual flow of external information. While any constant, nonzero rate of dynamically introduced spontaneous adopters leads to global spreading, the kinetics by which the asymptotic state is approached shows rich behavior. In particular, we find that, as a function of the immune node density, there is a transition from fast to slow spreading governed by entirely different mechanisms. This transition happens below the percolation threshold of network fragmentation, and has its origin in the competition between cascading behavior induced by adopters and blocking due to immune nodes. This change is accompanied by a percolation transition of the induced clusters.

  19. Kinetics of Social Contagion

    CERN Document Server

    Ruan, Zhongyuan; Karsai, Marton; Kertesz, Janos

    2015-01-01

    Diffusion of information, behavioural patterns or innovations follows diverse pathways depending on a number of conditions, including the structure of the underlying social network, the sensitivity to peer pressure and the influence of media. Here we study analytically and by simulations a general model that incorporates threshold mechanism capturing sensitivity to peer pressure, the effect of `immune' nodes who never adopt, and a perpetual flow of external information. While any constant, non-zero rate of dynamically-introduced innovators leads to global spreading, the kinetics by which the asymptotic state is approached show rich behaviour. In particular we find that, as a function of the density of immune nodes, there is a transition from fast to slow spreading governed by entirely different mechanisms. This transition happens below the percolation threshold of fragmentation of the network, and has its origin in the competition between cascading behaviour induced by innovators and blocking of adoption due ...

  20. Atom Chip for Transporting and Merging Magnetically Trapped Atom Clouds

    CERN Document Server

    Hänsel, W; Hommelhoff, P; Hänsch, T W

    2000-01-01

    We demonstrate an integrated magnetic ``atom chip'' which transports cold trapped atoms near a surface with very high positioning accuracy. Time-dependent currents in a lithographic conductor pattern create a moving chain of magnetic potential wells; atoms are transported in these wells while remaining confined in all three dimensions. We achieve fluxes up to 10^6 /s with a negligible heating rate. An extension of this ``atomic conveyor belt'' allows the merging of magnetically trapped atom clouds by unification of two Ioffe-Pritchard potentials. Under suitable conditions, the clouds merge without loss of phase space density. We demonstrate this unification process experimentally.