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Sample records for ionization potentially produced

  1. HF echoes from ionization potentially produced by high-altitude discharges

    SciTech Connect

    Roussel-Dupre, R.; Fitzgerald, T.J.; Symbalisty, E.

    1997-04-01

    In this paper the authors report on recent radar measurements taken during the month of October 1994 with the LDG HF radar in the Ivory Coast, Africa as part of the International Equatorial Electrojet Year. The purpose of this experimental effort in part was to study the effects of thunderstorms on the ionosphere. At the same time, the authors decided to carry out a set of experiments of an exploratory nature to look for echoes that could potentially arise from ionization produced in the mesosphere. The two leading candidates for producing transient ionization in the mesosphere are meteors and high-altitude discharges. Each is discussed in the context of these measurements.

  2. HF echoes from ionization potentially produced by high-altitude discharges

    SciTech Connect

    Roussel-Dupre, R.A.; Blanc, E.

    1997-03-01

    The presence of ionization associated with high-altitude discharges has been detected using an HF radar operating at 2.2, 2.5, and 2.8 MHz. On several occasions, oblique echoes lasting several hundred ms at night and 1{r_arrow}10s during the day were observed. The echoes turned on in several interpulse times of 70 ms and were generally correlated with strong lightning activity prior to onset. The angles of arrival of sferics detected at three goniometer stations were used to determine the distance to thunderstorms. The data are consistent with specular reflections from columns of ionization produced at 55{endash}65 km altitude and having minimum electron densities of 6{times}10{sup 4}{endash}10{sup 5}cm{sup {minus}3}. The source of the ionization is believed to be high-altitude discharges.{copyright} 1997 American Geophysical Union

  3. Ionization potentials of seaborgium

    SciTech Connect

    Johnson, E.; Pershina, V.; Fricke, B.

    1999-10-21

    Multiconfiguration relativistic Dirac-Fock values were calculated for the first six ionization potentials of seaborgium and of the other group 6 elements. No experimental ionization potentials are available for seaborgium. Accurate experimental values are not available for all of the other ionization potentials. Ionic radii for the 4+ through 6+ ions of seaborgium are also presented. The ionization potentials and ionic radii obtained will be used to predict some physiochemical properties of seaborgium and its compounds.

  4. Ionization Potentials for Isoelectronic Series.

    ERIC Educational Resources Information Center

    Agmon, Noam

    1988-01-01

    Presents a quantitative treatment of ionization potentials of isoelectronic atoms. By looking at the single-electron view of calculating the total energy of an atom, trends in the screening and effective quantum number parameters are examined. Approaches the question of determining electron affinities. (CW)

  5. On the ionization potential of molecular oxygen

    NASA Technical Reports Server (NTRS)

    Samson, J. A. R.; Gardner, J. L.

    1974-01-01

    The ionization potential of O2 was measured by the technique of high resolution photoelectron spectroscopy taking into account the influence of rotational structure on the shape of the vibrational bands. A value of 12.071 + or - .001 eV (1027.1 + or - 0.1 A) was found for the ionization potential. A lowering of the ionization potential caused by a branch-head when delta N = -2 gave an appearance potential for ionization of 12.068 + or - .001 eV (1027.4 + or - 0.1 A).

  6. Thermochromic behaviors and ionization potentials of organopolysilanes

    NASA Astrophysics Data System (ADS)

    Yokoyama, Kenji; Yokoyama, Masaaki

    1989-04-01

    Ionization potentials of organopolysilanes with different kinds of substituents were evaluated from the low energy photo-electron emission measurements in air. An aryl-substituted organopolysilane capable of σ - π mixing between Si backbone σ and side-group π electrons gave smaller ionization potential by about 0.1˜0.15 eV compared with alkyl-substituted organopolysilanes. The value of ionization potentials in some alkyl-substituted organopolysilanes which showed thermochromic behaviors was found to vary substantially with thermally induced reversible changes in polymer backbone conformation, indicating that the effective conjugation length of σ electrons decreases above the thermochromic transition temperature.

  7. Measurement of the first ionization potential of astatine by laser ionization spectroscopy

    NASA Astrophysics Data System (ADS)

    Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; de Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; van den Bergh, P.; van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.

    2013-05-01

    The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine.

  8. Measurement of the first ionization potential of astatine by laser ionization spectroscopy

    PubMed Central

    Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; De Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; Van den Bergh, P.; Van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.

    2013-01-01

    The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620

  9. Measurement of the first ionization potential of astatine by laser ionization spectroscopy.

    PubMed

    Rothe, S; Andreyev, A N; Antalic, S; Borschevsky, A; Capponi, L; Cocolios, T E; De Witte, H; Eliav, E; Fedorov, D V; Fedosseev, V N; Fink, D A; Fritzsche, S; Ghys, L; Huyse, M; Imai, N; Kaldor, U; Kudryavtsev, Yuri; Köster, U; Lane, J F W; Lassen, J; Liberati, V; Lynch, K M; Marsh, B A; Nishio, K; Pauwels, D; Pershina, V; Popescu, L; Procter, T J; Radulov, D; Raeder, S; Rajabali, M M; Rapisarda, E; Rossel, R E; Sandhu, K; Seliverstov, M D; Sjödin, A M; Van den Bergh, P; Van Duppen, P; Venhart, M; Wakabayashi, Y; Wendt, K D A

    2013-01-01

    The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620

  10. Theoretical determinations of ionization potentials of dopamine

    NASA Astrophysics Data System (ADS)

    Lu, J. F.; Yu, Z. Y.

    2013-04-01

    Adiabatic and vertical ionization potentials (IPs) of nine conformers of dopamine in the gas phase are determined using density functional theory (DFT) B3LYP, B3P86, B3PW91 methods and high level ab initio HF method with 6-311++G** basis set, respectively. And the nine stable cationic states have been found in the ionization process of dopamine. Vertical ionization potentials of nine conformers of dopamine are calculated using the older outer-valence Green's function (OVGF) calculations at 6-311++G** basis set. Vibrational frequencies and infrared spectrum intensities of G1b and G1b+ at B3LYP/6-311++G** level are discussed.

  11. The lowest ionization potentials of Al2

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Barnes, Leslie A.; Taylor, Peter R.

    1988-01-01

    Potential curves for the lowest two electronic states (X 2 sigma g + and A 2 pi u) of Al2(+) were computed using complete active space SCF/multireference CI wave functions and large Gaussian basis sets. The lowest observable vertical ionization potential (to Al2(+) X 2 sigma g +) of the Al2 X 3 pi u ground state is calculated to occur around 6.1 eV, in excellent agreement with the experimental range of 6.0 to 6.42 eV obtained in recent cluster ionization studies by Cox and co-workers. The second vertical ionization potential (to Al2(+) A 2 pi u) occurs near 6.4 eV, also within the experimental range. The adiabatic IP of 5.90 eV is in good agreement with the value of 5.8 to 6.1 eV deduced by Hanley and co-workers from the difference in thresholds between collision induced dissociation processes of Al3(+). The computed IP values are somewhat larger than those deduced from branching ratios in cluster fragmentation experiments by Jarrold and co-workers. The observation of an ionization threshold below 6.42 eV is shown to be incompatible with an Al2 ground electronic state assignment of 3 sigma g -, but the separation between the two lowest states of Al2 is so small that it is likely that both are populated in the experiments, so that this does not provide unambiguous support for the recent theoretical assignment of the ground state as 3 pi u.

  12. Femtosecond Laser Ionization of Organic Amines with Very Low Ionization Potential.

    NASA Astrophysics Data System (ADS)

    Yatsuhashi, Tomoyuki; Obayashi, Takashi; Tanaka, Michinori; Murakami, Masanao; Nakashima, Nobuaki

    2006-03-01

    The interaction between high intensity femtosecond laser and molecules is one of the most attractive areas in laser chemistry and ionization is the most fundamental subject. Theoretical consideration successfully reproduced the ionization behavior of rare gases. However, the understanding of ionization mechanisms of large molecules is difficult more than those of rare gases due to their complexity. Generally speaking, molecules are harder to ionize than rare gases even if they have the same ionization potential. The suppressed ionization phenomena are one of the important features of molecular ionization. Hankin et al. examined 23 organic molecules with ionization potentials between 8.25 and 11.52 eV. We have examined ionization and/ or fragmentation of many organic molecules, including aromatic compounds, halogenated compounds, methane derivatives etc. at various wavelengths below 10^16 Wcm-2. In order to investigate the nature of molecular ionization, it is interesting to examine a variety of molecule in a wide range of ionization potential. In this study, we examined several organic amines because we can explore the uninvestigated ionization potential range down to 5.95 eV. In addition to the significant suppression of the ionization rates, stepwise ionization behavior, which was not observed in rare gases, was observed.

  13. What produces the ionizing background at large redshift?

    NASA Technical Reports Server (NTRS)

    Miralda-Escude, Jordi; Ostriker, Jeremiah P.

    1990-01-01

    Results are presented from mathematical and modeling studies to make estimates of the intensity of the ionizing background more definite and quantitative. It is shown that the observed quasars fail to emit sufficient ionizing radiation to satisfy the Gunn-Peterson test. Two possible sources for the additional source of UV radiation are examined: main-sequence, high mass stars in primordial galaxies and quasars that have not been observed because of dust obscuration. Both of these models satisfy the observational constraints with reasonable parameters. It is suggested that observations of He lines from Ly-alpha clouds or an analysis of the line ratios in metal line absorption systems may be used to determine which sources produce the ionizing background.

  14. Plasma Bragg density gratings produced by optical-field ionization

    SciTech Connect

    Yu Lule; Sheng Zhengming; Zhang Jie

    2009-11-15

    Plasma Bragg density gratings produced by optical-field ionization in underdense gas under the irradiation of two counterpropagating laser pulses at laser intensities around 10{sup 13} W/cm{sup 2} are investigated by particle-in-cell simulation. The grating is composed of interlacing layers of neutral gas and plasma (or partially ionized gas) with its density and period controlled by the initial gas density, laser wavelengths, and intersecting angles of the two laser pulses. The study shows that such gratings have a longer lifetime, about nanoseconds, as compared with those driven by the laser ponderomotive force at higher laser intensities around 10{sup 15} W/cm{sup 2}. They may be used for phase-matched high-harmonic generation, laser self-guiding, laser pulse compression and stretching, etc.

  15. Determination of the first ionization potential of actinium

    NASA Astrophysics Data System (ADS)

    Roßnagel, J.; Raeder, S.; Hakimi, A.; Ferrer, R.; Trautmann, N.; Wendt, K.

    2012-01-01

    Using resonance ionization spectroscopy the first-ionization potential of actinium has been determined by analyzing different Rydberg series in two-color resonant laser excitation. Three individual Rydberg series were investigated, converging toward the ionic ground state and toward the first- and second-excited state of the actinium ion, respectively. A combined analysis of the convergence limits leads to a consistent value for the first-ionization potential of Ac of 43394.45(19)cm-1, equivalent to 5.380226(24) eV.

  16. Ionizing potential waves and high-voltage breakdown streamers.

    NASA Technical Reports Server (NTRS)

    Albright, N. W.; Tidman, D. A.

    1972-01-01

    The structure of ionizing potential waves driven by a strong electric field in a dense gas is discussed. Negative breakdown waves are found to propagate with a velocity proportional to the electric field normal to the wavefront. This causes a curved ionizing potential wavefront to focus down into a filamentary structure, and may provide the reason why breakdown in dense gases propagates in the form of a narrow leader streamer instead of a broad wavefront.

  17. Magnetohydrodynamic Turbulence and the First Ionization Potential (FIP) Effect

    NASA Astrophysics Data System (ADS)

    Laming, J. Martin

    2010-05-01

    The FIP Effect is the elemental abundance anomaly observed in the solar corona and slow speed solar wind, whereby elements with First Ionization Potential (FIP) less than about 10 eV (e.g. Mg, Si, Fe) are enhanced in Elements with FIP higher than 10 eV (e.g. C, N, O) are essentially unchanged. This fractionation is assumed to occur in the solar chromosphere, since the low FIP elements are predominantly ionized here, while the high FIP elements are neutral. The abundance enhancement is currently explained by the upward action of the ponderomotive force on chromospheric ions, but not neutrals, as Alfven waves generated in the corona reflect from the steep chromospheric density gradients at each footpoint. The fractionation so produced is almost independent of ion mass as observed, and is stronger for closed coronal loops than for open field lines, also as observed. I will describe some recent results from models of the FIP effect, including the role of slow mode waves generated by the ponderomotive force of coherent Alfven waves in saturating the abundance enhancement. Work supported by NASA Contract NNGH05HL39I, and by basic research funds of the Office of Naval Research.

  18. Determination of the first ionization potential of technetium

    SciTech Connect

    Mattolat, C.; Gottwald, T.; Raeder, S.; Rothe, S.; Schwellnus, F.; Wendt, K.; Thoerle-Pospiech, P.; Trautmann, N.

    2010-05-15

    The first ionization potential (IP) of technetium (Tc) has been determined by evaluating Rydberg convergences toward the first ionization potential as well as toward two low-lying excited states of the singly charged Tc ion. The Rydberg states were excited and detected by applying multiphoton resonance ionization mass spectrometry (RIMS) on the long-lived isotope {sup 99g}Tc using a three-color excitation scheme. The observed Rydberg convergences yield a result for the first ionization potential of Tc V{sub IP}(Tc)=7.119380(32) eV. This precise value for V{sub IP}(Tc) is somewhat lower than the so far published data of 7.23 eV or 7.28 eV, dating back to the 1950s.

  19. Photon acceleration via laser-produced ionization fronts

    SciTech Connect

    Savage, R.L. Jr.; Brogle, R.P.; Mori, W.B.; Joshi, C.

    1992-01-01

    Microwave radiation has been upshifted in frequency and compressed in duration by more than a factor of five via its interaction with a relativistically propagating, underdense ionization front. The experimental observations are in good agreement with theoretical predictions.

  20. Photon acceleration via laser-produced ionization fronts

    SciTech Connect

    Savage, R.L. Jr.; Brogle, R.P.; Mori, W.B.; Joshi, C.

    1992-12-31

    Microwave radiation has been upshifted in frequency and compressed in duration by more than a factor of five via its interaction with a relativistically propagating, underdense ionization front. The experimental observations are in good agreement with theoretical predictions.

  1. Inner-shell and double ionization potentials of aminophenol isomers.

    SciTech Connect

    Kryzhevoi, N. V.; Santra, R.; Cederbaum, L. S.

    2011-01-01

    A comprehensive study of single and double core ionization potentials of the aminophenol molecule is reported. The role of relaxation, correlation, relativistic, and basis set effects in these potentials is clarified. Special attention is paid to the isomer dependence of the single and double core ionization potentials. Some of them are also compared with the respective values of the phenol and aniline molecules. It is shown that the core level single ionization potentials of the para-, meta-, and ortho-aminophenol molecules differ only slightly from each other, rendering these structural isomers challenging to distinguish for conventional x-ray photoelectron spectroscopy. In contrast, the energy needed to remove two core electrons from different atoms depends noticeably on the mutual arrangement and even on the relative orientations of the hydroxyl and amine groups. Together with the electrostatic repulsion between the two core holes, relaxation effects accompanying double core ionization play a crucial role here. The pronounced sensitivity of the double ionization potentials, therefore, enables a spectroscopic characterization of the electronic structure of aminophenol isomers by means of x-ray two-photon photoelectron spectroscopy.

  2. Determination of Ionization Potential of Calcium by High-Resolution Resonance Ionization Spectroscopy

    NASA Astrophysics Data System (ADS)

    Miyabe, Masabumi; Geppert, Christopher; Kato, Masaaki; Oba, Masaki; Wakaida, Ikuo; Watanabe, Kazuo; Wendt, Klaus D. A.

    2006-03-01

    High-resolution resonance ionization spectroscopy has been utilized to determine a precise ionization potential of Ca. Three-step resonance excitation with single-mode extended-cavity diode lasers populates long and unperturbed Rydberg series of 4snp (1P1) and 4snf (1F3) states in the range of n=20--150. Using an extended Ritz formula for quantum defects, the series convergence limit has been determined to be 49305.9240(20) cm-1 with the accuracy improved one order of magnitude higher than previously reported ones.

  3. Ionization potentials of large sodium doped ammonia clusters.

    PubMed

    Steinbach, C; Buck, U

    2005-04-01

    In a continuous neat supersonic expansion ammonia clusters are generated and doped with sodium atoms in a pickup cell. Thus clusters of the form Na(NH(3))(n) are produced that are photoionized by a tunable dye laser system. The ions are mass analyzed in a reflectron time-of-flight mass spectrometer, and the wavelength dependent ion signals serve for the determination of the ionization potentials (IP) of the different clusters in the size range 10< or =n< or =1500. Aside from a plateau for 10< or =n< or =17 and smaller steps at n=24, 35, and 59 on the average a continuous decrease of the IP with cluster size is observed. The IPs in this size range are linear with (n+1)(-13) and extrapolate to IP(n=infinity)=1.66+/-0.01 eV. The slope is consistent with a dielectric continuum model of the solvated electron and the dielectric constant of the solid. The extrapolated IPs are compared with results obtained for negative ammonia cluster ions and metallic solutions in liquid ammonia. Differences are explained by the presence of counterions and their various distances from the solvated electron. PMID:15847459

  4. Ionization potentials of large sodium doped ammonia clusters

    NASA Astrophysics Data System (ADS)

    Steinbach, C.; Buck, U.

    2005-04-01

    In a continuous neat supersonic expansion ammonia clusters are generated and doped with sodium atoms in a pickup cell. Thus clusters of the form Na(NH3)n are produced that are photoionized by a tunable dye laser system. The ions are mass analyzed in a reflectron time-of-flight mass spectrometer, and the wavelength dependent ion signals serve for the determination of the ionization potentials (IP) of the different clusters in the size range 10⩽n ⩽1500. Aside from a plateau for 10⩽n⩽17 and smaller steps at n =24, 35, and 59 on the average a continuous decrease of the IP with cluster size is observed. The IPs in this size range are linear with (n+1)-1/3 and extrapolate to IP (n=∞)=1.66±0.01eV. The slope is consistent with a dielectric continuum model of the solvated electron and the dielectric constant of the solid. The extrapolated IPs are compared with results obtained for negative ammonia cluster ions and metallic solutions in liquid ammonia. Differences are explained by the presence of counterions and their various distances from the solvated electron.

  5. Radioprotective Potential of Plants and Herbs against the Effects of Ionizing Radiation

    PubMed Central

    C. Jagetia, Ganesh

    2007-01-01

    Ionizing radiations produce deleterious effects in the living organisms and the rapid technological advancement has increased human exposure to ionizing radiations enormously. There is a need to protect humans against such effects of ionizing radiation. Attempts to protect against the deleterious effects of ionizing radiations by pharmacological intervention were made as early as 1949 and efforts are continued to search radioprotectors, which may be of great help for human application. This review mainly dwells on the radioprotective potential of plant and herbal extracts. The results obtained from in vitro and in vivo studies indicate that several botanicals such as Gingko biloba, Centella asiatica, Hippophae rhamnoides, Ocimum sanctum, Panax ginseng, Podophyllum hexandrum, Amaranthus paniculatus, Emblica officinalis, Phyllanthus amarus, Piper longum, Tinospora cordifoila, Mentha arvensis, Mentha piperita, Syzygium cumini, Zingiber officinale, Ageratum conyzoides, Aegle marmelos and Aphanamixis polystachya protect against radiation-induced lethality, lipid peroxidation and DNA damage. The fractionation-guided evaluation may help to develop new radioprotectors of desired activities. PMID:18188408

  6. High Rydberg states of DABCO: Spectroscopy, ionization potential, and comparison with mass analyzed threshold ionization

    NASA Astrophysics Data System (ADS)

    Boogaarts, Maarten G. H.; Holleman, Iwan; Jongma, Rienk T.; Parker, David H.; Meijer, Gerard; Even, Uzi

    1996-03-01

    Doubly-resonant excitation/vibrational autoionization is used to accurately determine the ionization potential (IP) of the highly symmetric caged amine 1,4 diazabicyclo[2,2,2]octane (DABCO). The IP of DABCO excited with one quantum of the ν24(e') vibration lies at (59 048.62±0.03) cm-1, based on fitting 56 components of the npxy Rydberg series (δ=0.406±0.002) to the Rydberg formula. Rydberg state transition energies and linewidths are determined using standard calibration and linefitting techniques. The IP determined from Rydberg state extrapolation is compared with that determined by mass analyzed threshold ionization (MATI). Effects of static electric fields on MATI signals measured for the high Rydberg states are discussed.

  7. Ionization potential depression for non equilibrated aluminum plasmas

    NASA Astrophysics Data System (ADS)

    Calisti, A.; Ferri, S.; Talin, B.

    2015-11-01

    A classical molecular dynamics simulation model, designed to simulate neutral plasmas with various charge states of a given atom together with electrons, is used to investigate the ionization potential depression (IPD) in dense plasmas. The IPD is discussed for aluminum plasma at and out of equilibrium. The simulation results are compared with those of earlier theoretical models and with experimental data obtained in the framework of x-ray free-electron laser experiments. The model proposed in this work appears as an important tool to provide data for further discussion on IPD models.

  8. Ionization potential for excited S states of the lithium atom

    SciTech Connect

    Puchalski, M.; KePdziera, D.; Pachucki, K.

    2010-12-15

    Nonrelativistic, relativistic, quantum electrodynamic, and finite nuclear mass corrections to the energy levels are obtained for the nS{sub 1/2},n=3,...,9 states of the lithium atom. Computational approach is based on the explicitly correlated Hylleraas functions with the analytic integration and recursion relations. Theoretical predictions for the ionization potential of nS{sub 1/2} states and transition energies nS{sub 1/2{yields}}2S{sub 1/2} are compared to known experimental values for {sup 6,7}Li isotopes.

  9. Potential of Lactic Streptococci to Produce Bacteriocin

    PubMed Central

    Geis, Arnold; Singh, Jasjit; Teuber, Michael

    1983-01-01

    A survey was made on the bacteriocin-producing potential of lactic streptococci. Bacteriocin-like activities were isolated and partially purified from about 5% of the 280 strains investigated. The frequency of production varied from about 1% in Streptococcus lactis subsp. diacetylactis to 9 and 7.5% in S. lactis and Streptococcus cremoris, respectively. Eight strains of S. cremoris produced bacteriocins which, on the basis of heat stability at different pH values and inhibitory spectrum, could be divided into four types. From 54 S. lactis strains, 5 strains produced inhibitory substances, namely, three nisin-like antibiotics and two different bacteriocins. Only 1 of 93 S. lactis subsp. diacetylactis strains produced a bacteriocin which was very similar to bacteriocins of type I in S. cremoris. All of the bacteriocins that were partially purified by ammonium sulfate precipitation showed very limited inhibitory spectra. Most of the lactic streptococci and a few members of the genera Clostridium, Leuconostoc, and Pediococcus were inhibited. None of the bacteriocins acted on gram-negative bacteria. The bacteriocinogenic strains were also characterized on the basis of plasmid content. All strains possessed between one and nine plasmids ranging from 1 to 50 megadaltons. Images PMID:16346166

  10. Bacillus subtilis as potential producer for polyhydroxyalkanoates

    PubMed Central

    Singh, Mamtesh; Patel, Sanjay KS; Kalia, Vipin C

    2009-01-01

    Polyhydroxyalkanoates (PHAs) are biodegradable polymers produced by microbes to overcome environmental stress. Commercial production of PHAs is limited by the high cost of production compared to conventional plastics. Another hindrance is the brittle nature and low strength of polyhydroxybutyrate (PHB), the most widely studied PHA. The needs are to produce PHAs, which have better elastomeric properties suitable for biomedical applications, preferably from inexpensive renewable sources to reduce cost. Certain unique properties of Bacillus subtilis such as lack of the toxic lipo-polysaccharides, expression of self-lysing genes on completion of PHA biosynthetic process – for easy and timely recovery, usage of biowastes as feed enable it to compete as potential candidate for commercial production of PHA. PMID:19619289

  11. EFFECT OF COULOMB COLLISIONS ON THE GRAVITATIONAL SETTLING OF LOW AND HIGH FIRST IONIZATION POTENTIAL ELEMENTS

    SciTech Connect

    Bo, Iselin M. Th.; Esser, Ruth; Lie-Svendsen, Oystein E-mail: ruth.esser@uit.no

    2013-05-20

    We model the effect of gravitational settling in the upper chromosphere on O, Fe, Si, and Ne, studying whether Coulomb collisions between ionized low First Ionization Potential (FIP) elements and protons is sufficient to cause abundance enhancements relative to oxygen. We find that low-FIP abundance enhancements comparable to observed values can be obtained provided the hydrogen ionization degree lies in the approximate range 10%-30%, which agrees with chromospheric models. Lower or higher hydrogen ionization causes the FIP-effect to become smaller or absent (depletion of all heavy elements). Iron must be almost fully ionized in order to become enriched relative to high-FIP elements, and this requires a high iron photoionization rate. The time scale necessary to produce the enrichment increases rapidly with increasing H ionization. For iron in a background from a semiempirical chromospheric model, with an H ion fraction of the order of 30%-40% in the upper chromosphere, 1-2 hr of settling is required to produce enhancements comparable to observations. The absolute abundance (relative to H), which monotonically decreases with time during settling, has by that time decreased by less than 50% in the same altitude region. With the same background conditions, the silicon abundance is more strongly enhanced by the settling than the iron abundance. The high-FIP element neon is depleted, relative to O and low-FIP elements, in the same background and altitude region where iron is enhanced, typically by 50% or more relative to O after 1-2 hr of settling.

  12. Effect of Coulomb Collisions on the Gravitational Settling of Low and High First Ionization Potential Elements

    NASA Astrophysics Data System (ADS)

    Bø, Iselin M. Th.; Esser, Ruth; Lie-Svendsen, Øystein

    2013-05-01

    We model the effect of gravitational settling in the upper chromosphere on O, Fe, Si, and Ne, studying whether Coulomb collisions between ionized low First Ionization Potential (FIP) elements and protons is sufficient to cause abundance enhancements relative to oxygen. We find that low-FIP abundance enhancements comparable to observed values can be obtained provided the hydrogen ionization degree lies in the approximate range 10%-30%, which agrees with chromospheric models. Lower or higher hydrogen ionization causes the FIP-effect to become smaller or absent (depletion of all heavy elements). Iron must be almost fully ionized in order to become enriched relative to high-FIP elements, and this requires a high iron photoionization rate. The time scale necessary to produce the enrichment increases rapidly with increasing H ionization. For iron in a background from a semiempirical chromospheric model, with an H ion fraction of the order of 30%-40% in the upper chromosphere, 1-2 hr of settling is required to produce enhancements comparable to observations. The absolute abundance (relative to H), which monotonically decreases with time during settling, has by that time decreased by less than 50% in the same altitude region. With the same background conditions, the silicon abundance is more strongly enhanced by the settling than the iron abundance. The high-FIP element neon is depleted, relative to O and low-FIP elements, in the same background and altitude region where iron is enhanced, typically by 50% or more relative to O after 1-2 hr of settling.

  13. Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials.

    PubMed

    Paduani, C; Rappe, Andrew M

    2016-08-18

    A simple recipe is proposed for the obtention of new molecules with even lower vertical ionization potential (VIP): to decorate an atom of an electronegative element with superalkali species in number that exceeds its formal valence by one. For instance, density functional theory calculations show that by using the superalkali Li3O cluster (VIP = 3.83 eV) as building blocks decorating the O atom one obtains VIP = 3.33 eV for the Li9O4 cluster, which is lower than the calculated VIP for Cs (3.89 eV) and Li (5.39 eV). This feature is systematic, as confirmed by calculated results on Li-F and Li-S clusters as well. The calculated binding energy per atom of the large-sized species exceeds by far that of LiF (134.7 kcal/mol). PMID:27463269

  14. A plea for a reexamination of ionization potential depression measurements

    NASA Astrophysics Data System (ADS)

    Iglesias, Carlos A.

    2014-09-01

    Experiments at the Linac Coherent Light Source determined the ionization potential depression (IPD) in dense plasmas by measuring the Kα fluorescence associated with K-shell holes created by the X-ray free-electron laser. The analysis of the experimental spectrum found a significantly larger IPD than predicted by the widely used Stewart-Pyatt model. It is shown, however, that a more accurate treatment of atomic levels than used in the analysis has additional channels reducing the threshold laser energy for creating Kα photons without invoking an increase in the IPD. Thus, it is argued that a simulation of the Kα fluorescence using improved atomic data could impact the interpretation of the experimental results.

  15. Imaging cellular membrane potential through ionization of quantum dots

    NASA Astrophysics Data System (ADS)

    Rowland, Clare E.; Susumu, Kimihiro; Stewart, Michael H.; Oh, Eunkeu; Mäkinen, Antti J.; O'Shaughnessy, Thomas J.; Kushto, Gary; Wolak, Mason A.; Erickson, Jeffrey S.; Efros, Alexander L.; Huston, Alan L.; Delehanty, James B.

    2016-03-01

    Recent interest in quantum dots (QDs) stems from the plethora of potential applications that arises from their tunable absorption and emission profiles, high absorption cross sections, resistance to photobleaching, functionalizable surfaces, and physical robustness. The emergent use of QDs in biological imaging exploits these and other intrinsic properties. For example, quantum confined Stark effect (QCSE), which describes changes in the photoluminescence (PL) of QDs driven by the application of an electric field, provides an inherent means of detecting changes in electric fields by monitoring QD emission and thus points to a ready mean of imaging membrane potential (and action potentials) in electrically active cells. Here we examine the changing PL of various QDs subjected to electric fields comparable to those found across a cellular membrane. By pairing static and timeresolved PL measurements, we attempt to understand the mechanism driving electric-field-induced PL quenching and ultimately conclude that ionization plays a substantial role in initiating PL changes in systems where QCSE has traditionally been credited. Expanding on these findings, we explore the rapidity of response of the QD PL to applied electric fields and demonstrate changes amply able to capture the millisecond timescale of cellular action potentials.

  16. Monte Carlo simulations of ionization potential depression in dense plasmas

    NASA Astrophysics Data System (ADS)

    Stransky, M.

    2016-01-01

    A particle-particle grand canonical Monte Carlo model with Coulomb pair potential interaction was used to simulate modification of ionization potentials by electrostatic microfields. The Barnes-Hut tree algorithm [J. Barnes and P. Hut, Nature 324, 446 (1986)] was used to speed up calculations of electric potential. Atomic levels were approximated to be independent of the microfields as was assumed in the original paper by Ecker and Kröll [Phys. Fluids 6, 62 (1963)]; however, the available levels were limited by the corresponding mean inter-particle distance. The code was tested on hydrogen and dense aluminum plasmas. The amount of depression was up to 50% higher in the Debye-Hückel regime for hydrogen plasmas, in the high density limit, reasonable agreement was found with the Ecker-Kröll model for hydrogen plasmas and with the Stewart-Pyatt model [J. Stewart and K. Pyatt, Jr., Astrophys. J. 144, 1203 (1966)] for aluminum plasmas. Our 3D code is an improvement over the spherically symmetric simplifications of the Ecker-Kröll and Stewart-Pyatt models and is also not limited to high atomic numbers as is the underlying Thomas-Fermi model used in the Stewart-Pyatt model.

  17. Dust particle charge screening in the dry-air plasma produced by an external ionization source

    SciTech Connect

    Derbenev, I. N.; Filippov, A. V.

    2015-08-15

    The ionic composition of the plasma produced by an external ionization source in dry air at atmospheric pressure and room temperature and the screening of the electric field of a dust particle in such a plasma have been investigated. The point sink model based on the diffusion-drift approximation has been used to solve the screening problem. We have established that the main species of ions in the plasma under consideration are O{sub 4}{sup +}, O{sub 2}{sup -}, and O{sub 4}{sup -} and that the dust particle potential distribution is described by a superposition of four exponentials with four different constants. We show that the first constant coincides with the inverse Debye length, the second is described by the inverse ambipolar diffusion length of the positive and negative plasma components in the characteristic time of their recombination, the third is determined by the conversion of negative ions, and the fourth is determined by the attachment and recombination of electrons and diatomic ions.

  18. Accurate ionization potential of semiconductors from efficient density functional calculations

    NASA Astrophysics Data System (ADS)

    Ye, Lin-Hui

    2016-07-01

    Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated G W approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the vx c has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.

  19. Injection and Trapping of Tunnel-Ionized Electrons into Laser-Produced Wakes

    SciTech Connect

    Pak, A.; Marsh, K. A.; Joshi, C.; Martins, S. F.; Lu, W.; Mori, W. B.

    2010-01-15

    A method, which utilizes the large difference in ionization potentials between successive ionization states of trace atoms, for injecting electrons into a laser-driven wakefield is presented. Here a mixture of helium and trace amounts of nitrogen gas was used. Electrons from the K shell of nitrogen were tunnel ionized near the peak of the laser pulse and were injected into and trapped by the wake created by electrons from majority helium atoms and the L shell of nitrogen. The spectrum of the accelerated electrons, the threshold intensity at which trapping occurs, the forward transmitted laser spectrum, and the beam divergence are all consistent with this injection process. The experimental measurements are supported by theory and 3D OSIRIS simulations.

  20. Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

    SciTech Connect

    Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard

    2014-05-07

    Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H{sub 2}{sup +} as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl{sup +} and HCO{sup +} demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.

  1. Double-resonant photoionization efficiency spectroscopy: A precise determination of the adiabatic ionization potential of DCO

    NASA Astrophysics Data System (ADS)

    Foltynowicz, Robert J.; Robinson, Jason D.; Grant, Edward R.

    2001-03-01

    We report the first high-resolution measurement of the adiabatic ionization potential of DCO and the fundamental bending frequency of DCO+. Fixing a first-laser frequency on selected ultraviolet transitions to individual rotational levels in the (000) band of the 3pπ 2Π intermediate Rydberg state of DCO, we scan a second visible laser over the range from 20 000 to 20 300 cm-1 to record double resonance photoionization efficiency (DR/PIE) spectra. Intermediate resonance with this Rydberg state facilitates transitions to the threshold for producing ground-state cations by bridging the Franck-Condon gap between the bent neutral radical and linear cation. By selecting a single rotational state for ionization, double-resonant excitation eliminates thermal congestion. Spectroscopic features for first-photon resonance are identified by reference to a complete assignment of the 3pπ 2Π(000)-X 2A'(000) band system of DCO. Calibration with HCO, for which the adiabatic ionization threshold is accurately known, establishes an experimental instrument function that accounts for collisional effects on the shape of the photoionization efficiency spectrum near threshold. Analysis of the DR/PIE threshold for DCO yields an adiabatic ionization threshold of 65 616±3 cm-1. By extrapolation of vibrationally autoionizing Rydberg series accessed from the Σ+ component of the 3pπ 2Π(010) intermediate state, we determine an accurate rotationally state-resolved threshold for producing DCO+(010). This energy, together with the threshold determined for the vibrational ground state of the cation provides a first estimate of the bending frequency for DCO+ as 666±3 cm-1. Assignment of the (010) autoionization spectrum further yields a measurement of an energy of 4.83±0.01 cm-1 for the (2-1) rotational transition in the 1Σ+(0110) state of DCO+.

  2. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    SciTech Connect

    Jursic, B.S.

    1996-12-31

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results.

  3. Separation of low first ionization potential ions from high first ionization potential neutrals in the low chromosphere

    NASA Astrophysics Data System (ADS)

    Athay, R. Grant

    1994-03-01

    Spectroscopic data from two flights of the Naval Research Laboratory's High Resolution Telescope and Spectrograph (HRTS) are analyzed for evidence of variations in relative abundances in the low chromosphere. Comparisons of sunspot, active region, and quiet-Sun data from HRTS II reveal decreases of intensities of sunspot lines from the first ionization stages of elements with low first ionization potential relative to both the active region and the quiet Sun. C I lines, however, are more intense in the sunspot than either the active region or the quiet Sun. Within a sunspot in Spacelab II data, the C I line at 156.1 nm is near its average intensity, whereas the Fe II line at 156.3 is much weaker than average. Both spots suggest a relative high value for the C I/Fe II abundance ratio. Within the zone of the same magnetic polarity as the sunspot (leading polarity) in the Spacelab II data, the brightest plages in C I show large C I/Fe II intensity ratios similar to those found in the sunspot. By contrast, the zones of following polarity on either side of the leading polarity show several well-defined areas of unusually low C I/Fe II intensity ratios associated with dark features in C I. The plages within these same zones have near normal or somewhat enhanced values for the C I/Fe II intensity ratios. It is noteworthy, also, that many of the brightest areas in C I do not coincide spatially with the brightest regions in Fe II. Neither do the darkest areas in C I align well with the darkest areas in Fe II. The association of high C I/Fe II intensity ratios with the zone of leading polarity and low-intensity ratios with zones of following polarity suggests that the iron abundance is dependent on the field polarity and is relatively low in the sunspot and the brighter plages in the zone of leading polarity and relatively high in C I dark flocculi in zones of following polarity. Failure of the brightest and darkest features in C I to align with the brightest and darkest

  4. Measurement of the first ionization potential of lawrencium, element 103

    NASA Astrophysics Data System (ADS)

    Sato, T. K.; Asai, M.; Borschevsky, A.; Stora, T.; Sato, N.; Kaneya, Y.; Tsukada, K.; Düllmann, Ch. E.; Eberhardt, K.; Eliav, E.; Ichikawa, S.; Kaldor, U.; Kratz, J. V.; Miyashita, S.; Nagame, Y.; Ooe, K.; Osa, A.; Renisch, D.; Runke, J.; Schädel, M.; Thörle-Pospiech, P.; Toyoshima, A.; Trautmann, N.

    2015-04-01

    The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row--including the actinides--even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by the difficulty in obtaining the heaviest elements on scales of more than one atom at a time. Here we report that the experimentally obtained IP1 of the heaviest actinide, lawrencium (Lr, atomic number 103), is electronvolts. The IP1 of Lr was measured with 256Lr (half-life 27 seconds) using an efficient surface ion-source and a radioisotope detection system coupled to a mass separator. The measured IP1 is in excellent agreement with the value of 4.963(15) electronvolts predicted here by state-of-the-art relativistic calculations. The present work provides a reliable benchmark for theoretical calculations and also opens the way for IP1 measurements of superheavy elements (that is, transactinides) on an atom-at-a-time scale.

  5. Measurement of the first ionization potential of lawrencium, element 103.

    PubMed

    Sato, T K; Asai, M; Borschevsky, A; Stora, T; Sato, N; Kaneya, Y; Tsukada, K; Düllmann, Ch E; Eberhardt, K; Eliav, E; Ichikawa, S; Kaldor, U; Kratz, J V; Miyashita, S; Nagame, Y; Ooe, K; Osa, A; Renisch, D; Runke, J; Schädel, M; Thörle-Pospiech, P; Toyoshima, A; Trautmann, N

    2015-04-01

    The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row--including the actinides--even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by the difficulty in obtaining the heaviest elements on scales of more than one atom at a time. Here we report that the experimentally obtained IP1 of the heaviest actinide, lawrencium (Lr, atomic number 103), is 4.96(+0.08)(-0.07) electronvolts. The IP1 of Lr was measured with (256)Lr (half-life 27 seconds) using an efficient surface ion-source and a radioisotope detection system coupled to a mass separator. The measured IP1 is in excellent agreement with the value of 4.963(15) electronvolts predicted here by state-of-the-art relativistic calculations. The present work provides a reliable benchmark for theoretical calculations and also opens the way for IP1 measurements of superheavy elements (that is, transactinides) on an atom-at-a-time scale. PMID:25855457

  6. Potentially hazardous waste produced at home

    PubMed Central

    2013-01-01

    Background The purpose of this study was to identify the sources of waste generation household consisting of biological material and to investigate the knowledge presented by those responsible for the generation of waste in the home environment on the potential health risk human and environmental. Method It is a quantitative survey performed in Parque Capuava, Santo André (SP). The questionnaire was administered by the community employers and nursing students during the consultation with nursing supervision through interview question/answer. The exclusion criteria were patients who were not in the area served by the Basic Health Unit which covers the area of Pq Capuava. The sample was consisted of 99 persons and the data collection a questionnaire was used. Results We observed that 63.3% of people said to use disposables, with the majority (58.7%) of these use the public collection as the final destination of these materials. It was reported that 73.7% of those surveyed reported having knowledge about the risk of disease transmission. Public awareness of the importance of proper packaging and disposal of potentially hazardous household waste may contribute significantly to the preservation of human and environmental health and this procedure can be performed and supervised by professional nurses. Conclusion We suggest implementation of workshops for community health workers and the general population in order to enhance their knowledge about the storage and disposal of potentially infectious waste generated at home, thereby reducing the potential risk of disease transmission by improper management. PMID:23806043

  7. Photo-triggering and secondary electron produced ionization in electric discharge ArF* excimer lasers

    NASA Astrophysics Data System (ADS)

    Xiong, Zhongmin; Kushner, Mark J.

    2011-10-01

    Electric discharge excimer lasers are sustained in multi-atmosphere attaching gas mixtures that are typically preionized to enable a reproducible, uniform glow, which maximizes optical quality and gain. This preionization is often accomplished using UV light produced by a corona discharge within the plasma cavity. To quantify the relationship between corona discharge properties and those of the laser discharge, the triggering of electron avalanche by preionizing UV light in an electric discharge-pumped ArF* excimer laser was numerically investigated using a two-dimensional model. The preionizing UV fluxes were generated by a corona-bar discharge driven by the same voltage pulse as the main discharge sustained in a multi-atmospheric Ne/Ar/Xe/F2 gas mixture. The resulting peak photo-electron density in the inter-electrode spacing is around 108 cm-3, and its distribution is biased toward the UV source. The preionization density increases with increasing dielectric constant and capacitance of the corona bar. The symmetry and uniformity of the discharge are, however, improved significantly once the main avalanche develops. In addition to bulk electron impact ionization, the ionization generated by sheath accelerated secondary electrons was found to be important in sustaining the discharge current at experimentally observed values. At peak current, the magnitude of the ionization by sheath accelerated electrons is comparable to that from bulk electron impact in the vicinity of the cathode.

  8. Cellulose gels produced in room temperature ionic liquids by ionizing radiation

    NASA Astrophysics Data System (ADS)

    Kimura, Atsushi; Nagasawa, Naotsugu; Taguchi, Mitsumasa

    2014-10-01

    Cellulose-based gels were produced in room temperature ionic liquids (RTILs) by ionizing radiation. Cellulose was dissolved at the initial concentration of 20 wt% in 1-ethyl-3-methylimidazolium (EMI)-acetate or N,N-diethyl-N-methyl-N-(2-methoxyethyl)ammonium (DEMA)-formate with a water content of 18 wt%, and irradiated with γ-rays under aerated condition to produce new cellulose gels. The gel fractions of the cellulose gels obtained in EMI-acetate and DEMA-formate at a dose of 10 kGy were 13% and 19%, respectively. The formation of gel fractions was found to depend on the initial concentration of cellulose, water content, and irradiation temperature. The obtained gel readily absorbed water, methanol, ethanol, dichloromethane, N,N-dimethylacetamide, and RTILs.

  9. The ionization potentials of atomic ions in laser-irradiated Ar, Kr and Xe clusters

    NASA Astrophysics Data System (ADS)

    Gets, A. V.; Krainov, V. P.

    2006-04-01

    The ionization potentials of atomic ions in laser-irradiated Ar, Kr and Xe clusters are derived as functions of electron temperature. These potentials decrease significantly compared to the case of the isolated atomic ions because of the screening effect by the atomic ions and electrons inside the cluster. The results can be used for derivations of inner ionization by impact collisions of hot electrons with atomic ions and by the static Coulomb field of the ionized cluster. The broadening of atomic states by the quasistatic Holtsmark field of atomic ions is also considered.

  10. Time Profiles of Ions Produced in a Hot-Cavity Resonant Ionization Laser Ion Source

    SciTech Connect

    Liu, Yuan; Baktash, Cyrus; Beene, James R; Havener, Charles C; Krause, Herbert F; Schultz, David Robert; Stracener, Daniel W; Vane, C Randy; Geppert, C.; Kessler, T.; Wies, K.; Wendt, K.

    2011-01-01

    The time profiles of Cu, Sn and Ni ions extracted from a hot-cavity resonant ionization laser ion source are investigated. The ions are produced in the ion source by three-photon resonant ionization with pulsed Ti:Sapphire lasers. Measurements show that the time spread of these ions generated within laser pulses of about 30 ns could be larger than 100 s when the ions are extracted from the ion source. A one-dimensional ion-transport model using the Monte Carlo method is developed to simulate the time dependence of the ion pulses. The observed ion temporal profiles agree reasonably well with the predictions of the model, which indicates that a substantial fraction of the extracted ions are generated in the vapor-transfer tube rather than the hot cavity and that ion-wall collisions are suppressed inside the ion source by an undetermined ion confinement mechanism. Three-dimensional modeling will be necessary to understand the strong reduction in losses expected from ion-wall collisions which we interpret as evidence for confinement.

  11. Electron conic distributions produced by solar ionizing radiation in planetary atmospheres

    NASA Astrophysics Data System (ADS)

    Peterson, W. K.; Brain, D. L.; Yau, A. W.; Richards, P. G.

    2015-06-01

    Electron conic distributions have angular distributions with peak fluxes well separated from the field aligned-direction. They have previously been reported at Earth on auroral field lines and at the Moon and Mars on closed crustal magnetic field lines. Here we report observations of electron conics at Earth on closed magnetic field lines well removed from the aurora. We show how these distributions could be produced without plasma wave interactions when magnetic field lines are illuminated by solar ionizing radiation at relatively high altitudes in the ionosphere. Examination of previous reports of electron conic distributions observed in planetary atmospheres show that there are a variety of physical mechanisms that can lead to their formation, not all of which require wave-particle interactions.

  12. Ionization potentials of cobalt and nickel ions in the local-spin-density approximation

    SciTech Connect

    Dhar, S. ); Kestner, N.R. )

    1990-06-15

    In this article we report on the ionization potentials of all configurations of the Co{sup {ital n}+} and Ni{sup {ital n}+} ions obtained via transition-state calculations using local-spin-density (LSD) potentials. The calculations were performed numerically with and without modifications of the local exchange potential for fractional occupation numbers. When the exchange potential is corrected for noninteger occupation numbers, a more consistent picture of the ionization process is obtained than that given by the LSD Kohn-Sham exchange. The agreement with experimental results is also significantly improved.

  13. Ionization Potential Depression in Hot Dense Plasmas Through a Pure Classical Model

    NASA Astrophysics Data System (ADS)

    Calisti, A.; Ferri, S.; Talin, B.

    2015-05-01

    The ionization potential of an ion embedded in a plasma, lowered due to the whole of the charged particles (ions and electrons) interacting with this ion, is the so-called plasma effect. A numerical plasma model based on classical molecular dynamics has been developed recently. It is capable to describe a neutral plasma at equilibrium involving ions of various charge states of the same atom together with electrons. This code is used here to investigate the ionization potential depression (IPD). The study of the IPD is illustrated and discussed for aluminum plasmas at mid and solid density and electron temperatures varying from 50eV to 190eV. The method relies on a sampling of the total potential energy of the electron located at an ion being ionized. The potential energy of such electron results from all of the interacting charged particles interacting with it.

  14. Density-functional errors in ionization potential with increasing system size

    NASA Astrophysics Data System (ADS)

    Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M.; Johnson, Erin R.

    2015-05-01

    This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

  15. Density-functional errors in ionization potential with increasing system size

    SciTech Connect

    Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M.; Johnson, Erin R.

    2015-05-14

    This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

  16. Exact Potential Driving the Electron Dynamics in Enhanced Ionization of H2+

    NASA Astrophysics Data System (ADS)

    Khosravi, Elham; Abedi, Ali; Maitra, Neepa T.

    2015-12-01

    It was recently shown that the exact factorization of the electron-nuclear wave function allows the construction of a Schrödinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the nuclear degrees of freedom and any external fields. Here we study the exact potential acting on the electron in charge-resonance enhanced ionization in a model one-dimensional H2+ molecule. We show there can be significant differences between the exact potential and that used in the traditional quasistatic analyses, arising from nonadiabatic coupling to the nuclear system, and that these are crucial to include for accurate simulations of time-resolved ionization dynamics and predictions of the ionization yield.

  17. Non-solar UV produced ions observed optically from the 'Crit I' critical velocity ionization experiment

    NASA Technical Reports Server (NTRS)

    Stenbaek-Nielsen, H. C.; Wescott, E. M.; Rees, D.; Valenzuela, A.; Brenning, N.

    1990-01-01

    A critical velocity ionization experiment was carried out with a heavily instrumented rocket launched from Wallops Island on May 13, 1986. Two neutral barium beams were created by explosive shaped charges released from the rocket and detonated at 48 deg to B at altitudes near 400 km and below the solar UV cutoff. Critical velocity ionization was expected to form a detectable ion jet along the release field line, but, instead, an ion cloud of fairly uniform intensity was observed stretching from the release field line across to where the neutral barium jet reached sunlight. The process creating these ions must have been present from the time of the release; the efficiency is estimated to be equivalent to an ionization time constant of 1800 sec. This ionization is most likely from collisions between the neutral barium jet and the ambient atmospheric oxygen, and, if so, the cross section for collisional ionization is 9 x 10 to the -18th sq cm.

  18. Determination of the ionization potentials of security-relevant substances with single photon ionization mass spectrometry using synchrotron radiation.

    PubMed

    Schramm, E; Mühlberger, F; Mitschke, S; Reichardt, G; Schulte-Ladbeck, R; Pütz, M; Zimmermann, R

    2008-02-01

    Several ionization potentials (IPs) of security relevant substances were determined with single photon ionization time of flight mass spectrometry (SPI-TOFMS) using monochromatized synchrotron radiation from the "Berliner Elektronenspeicherring-Gesellschaft für Synchrotronstrahlung" (BESSY). In detail, the IPs of nine explosives and related compounds, seven narcotics and narcotics precursors, and one chemical warfare agent (CWA) precursor were determined, whereas six IPs already known from the literature were verified correctly. From seven other substances, including one CWA precursor, the IP could not be determined as the molecule ion peak could not be detected. For these substances the appearance energy (AE) of a main fragment was determined. The analyzed security-relevant substances showed IPs significantly below the IPs of common matrix compounds such as nitrogen and oxygen. Therefore, it is possible to find photon energies in between, whereby the molecules of interest can be detected with SPI in very low concentrations due to the shielding of the matrix. All determined IPs except the one of the explosive EGDN were below 10.5 eV. Hence, laser-generated 118 nm photons can be applied for detecting almost all security-relevant substances by, e.g., SPI-TOFMS. PMID:18284801

  19. The Diagnostic Potential of Transition Region Lines Undergoing Transient Ionization in Dynamic Events

    NASA Astrophysics Data System (ADS)

    Doyle, J. G.; Giunta, A.; Singh, A.; Madjarska, M. S.; Summers, H.; Kellett, B. J.; O'Mullane, M.

    2012-09-01

    We discuss the diagnostic potential of high cadence UV spectral data when transient ionization is considered. For this we use high cadence UV spectra taken during the impulsive phase of a solar flare (observed with instruments on-board the Solar Maximum Mission) which showed excellent correspondence with hard X-ray pulses. The ionization fraction of the transition region ion O v and, in particular, the contribution function for the O v 1371 Å line are computed within the Atomic Data and Analysis Structure, which is a collection of fundamental and derived atomic data and codes to manipulate them. Due to transient ionization, the O v 1371 Å line is enhanced in the first fraction of a second with the peak in the line contribution function occurring initially at a higher electron temperature than in ionization equilibrium. The rise time and enhancement factor depend mostly on the electron density. The fractional increase in the O v 1371 Å emissivity due to transient ionization can reach a factor of two-four and can explain the fast response in the line flux of transition regions ions during the impulsive phase of flares solely as a result of transient ionization. This technique can be used to diagnose the electron temperature and density of solar flares observed with the forthcoming Interface Region Imaging Spectrograph.

  20. Ionization potentials and radii of neutral and ionized species of elements 107 (bohrium) and 108 (hassium) from extended multiconfiguration Dirac-Fock calculations

    NASA Astrophysics Data System (ADS)

    Johnson, E.; Fricke, B.; Jacob, T.; Dong, C. Z.; Fritzsche, S.; Pershina, V.

    2002-02-01

    Large multiconfiguration Dirac-Fock calculations were performed for all neutral and up to 7 and 8 times ionized species of elements 107 and 108, respectively, as well as all the homologous elements Mn, Tc, Re, Fe, Ru, and Os for a number of different total angular momenta. Comparison of the resulting ionization potentials to the known values of the homologues allow an extrapolation and thus a prediction of the chemically important seven or eight ionization potentials of elements 107 or 108 as well as a prediction of some ionic radii.

  1. Rapid Detection of OXA-48-Producing Enterobacteriaceae by Matrix-Assisted Laser Desorption Ionization-Time of Flight Mass Spectrometry.

    PubMed

    Oviaño, Marina; Barba, Maria José; Fernández, Begoña; Ortega, Adriana; Aracil, Belén; Oteo, Jesús; Campos, José; Bou, Germán

    2016-03-01

    A rapid and sensitive (100%) matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) assay was developed to detect OXA-48-type producers, using 161 previously characterized clinical isolates. Ertapenem was monitored to detect carbapenem resistance, and temocillin was included in the assay as a marker for OXA-48-producers. Structural analysis of temocillin is described. Data are obtained within 60 min. PMID:26677247

  2. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    SciTech Connect

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-28

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  3. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    SciTech Connect

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-22

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  4. Frequency Upshift and Radiation of the THz Electromagnetic Wave via an Ultrashort-Laser-Produced Ionization Front

    SciTech Connect

    Higashiguchi, Takeshi; Hasegawa, Hideyuki; Nishimai, Hirofumi; Yugami, Noboru; Muggli, Patric

    2009-01-22

    We report the generation of radiation in the terahertz (THz) spectral region from an electrostatic field converted by a laser-produced relativistic ionization front. The THz radiation is generated through spatiotemporal change in electron density induced by a relativistic ionization front propagating in a ZnSe crystal enclosed in a capacitor array. The measured central radiation frequency is 1.2 THz with a bandwidth of 0.7 THz (FWHM), which is attributed to production of an electron density of the order of 10{sup 15} cm{sup -3}. The amplitude of the linearly polarized THz radiation increased linearly with the voltage applied to the capacitors.

  5. Rydberg levels and ionization potential of francium measured by laser-resonance ionization in a hot cavity

    SciTech Connect

    Andreev, S.V.; Mishin, V.I.; Letokhov, V.S.

    1988-10-01

    A highly sensitive method of detecting atoms in samples has been used for spectral investigations of the rare radioactive element Fr. The method is based on laser-resonance photoionization of Fr atoms in a hot quasi-enclosed cavity. The investigations have been carried out with samples in which short-lived radioactive /sup 221/Fr atoms formed at a rate of approximately 10/sup 3/ atoms/sec. The data obtained, to our knowledge for the first time, on the energies of the high-lying Rydberg levels of the /sup 2/S/sub 1/2/ and /sup 2/D series have made it possible to determine the electron binding energy of the 7p /sup 2/P/sub 3/2/ state and to establish the ionization potential of Fr accurately.

  6. Use of Relativistic Effective Core Potentials in the Calculation of Electron-Impact Ionization Cross Sections

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Kim, Yong-Ki

    1999-01-01

    Based on the Binary-Encounter-Bethe (BEB) model, the advantage of using relativistic effective core potentials (RECP) in the calculation of total ionization cross sections of heavy atoms or molecules containing heavy atoms is discussed. Numerical examples for Ar, Kr, Xe, and WF6 are presented.

  7. Ionizing radiation post-curing of objects produced by stereolithography and other methods

    DOEpatents

    Howell, David H.; Eberle, Claude C.; Janke, Christopher J.

    2000-01-01

    An object comprised of a curable material and formed by stereolithography or another three-dimensional prototyping method, in which the object has undergone initial curing, is subjected to post-curing by ionizing radiation, such as an electron beam having a predetermined beam output energy, which is applied in a predetermined dosage and at a predetermined dose rate. The post-cured object exhibits a property profile which is superior to that which existed prior to the ionizing radiation post-curing.

  8. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    DOE PAGESBeta

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-22

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

  9. Immunomodulatory potential of shatavarins produced from Asparagus racemosus tissue cultures

    PubMed Central

    Pise, Mashitha Vinod; Rudra, Jaishree Amal; Upadhyay, Avinash

    2015-01-01

    Medicinal properties of Asparagus racemosus (vernacular name: Shatavari) are attributed to its steroidal saponins called shatavarins. This plant is facing the threat of being endangered due to several developmental, seasonal constrains and malpractices involved in its collection and storage. To support its conservation, a tissue culture protocol is standardized which produces 20 fold higher levels of shatavarin. Here we evaluate the bioactivity and immunomodulatory potential of in vitro produced shatavarins from cell cultures of AR using human peripheral blood lymphocytes. In vitro produced shatavarin stimulated immune cell proliferation and IgG secretion in a dose dependent manner. It stimulated interleukin (IL)-12 production and inhibited production of IL-6. It also had strong modulatory effects on Th1/Th2 cytokine profile, indicating its potential application for immunotherapies where Th1/Th2 balance is envisaged. Our study demonstrating the bioactivity of tissue cultured AR extracts supports further in vivo evaluation of its immunomodulatory efficacy. PMID:26283842

  10. Immunomodulatory potential of shatavarins produced from Asparagus racemosus tissue cultures.

    PubMed

    Pise, Mashitha Vinod; Rudra, Jaishree Amal; Upadhyay, Avinash

    2015-01-01

    Medicinal properties of Asparagus racemosus (vernacular name: Shatavari) are attributed to its steroidal saponins called shatavarins. This plant is facing the threat of being endangered due to several developmental, seasonal constrains and malpractices involved in its collection and storage. To support its conservation, a tissue culture protocol is standardized which produces 20 fold higher levels of shatavarin. Here we evaluate the bioactivity and immunomodulatory potential of in vitro produced shatavarins from cell cultures of AR using human peripheral blood lymphocytes. In vitro produced shatavarin stimulated immune cell proliferation and IgG secretion in a dose dependent manner. It stimulated interleukin (IL)-12 production and inhibited production of IL-6. It also had strong modulatory effects on Th1/Th2 cytokine profile, indicating its potential application for immunotherapies where Th1/Th2 balance is envisaged. Our study demonstrating the bioactivity of tissue cultured AR extracts supports further in vivo evaluation of its immunomodulatory efficacy. PMID:26283842

  11. Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography.

    PubMed

    Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C D; Chen, Jing

    2016-01-01

    Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. In addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. We showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules. PMID:27329071

  12. Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography

    PubMed Central

    Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C. D.; Chen, Jing

    2016-01-01

    Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. In addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. We showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules. PMID:27329071

  13. Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography

    NASA Astrophysics Data System (ADS)

    Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C. D.; Chen, Jing

    2016-06-01

    Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. In addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. We showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules.

  14. Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography

    DOE PAGESBeta

    Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C. D.; Chen, Jing

    2016-06-22

    Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. Inmore » addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. Here, we showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules.« less

  15. Behavioral and physiological changes produced by a supralethal dose of ionizing radiation: evidence for hormone-influenced sex differences in the rat

    SciTech Connect

    Mickley, G.A.

    1980-01-01

    A sufficiently large and rapid dose of ionizing radiation produces an immediate but transient behavioral incapacitation. Acute hypotension often accompanies the disorder. Although the etiology of this syndrome is unclear, it has been suggested that an increase in histamine excretion contributes to it. Since histamine is known to interact with the endocrine system and since estrogens have been shown to prolong the life of animals exposed to potentially lethal doses of radiation, it was also hypothesized that females might be relatively less affected by an acute, large dose of ionizing radiation. Male and female rats were trained on an avoidance task, irradiated, and then retested. Females showed a less severe decrement after radiation exposure than males. Likewise, females did not suffer the severe hypotension normally associated with male radiogenic early transient incapacitation (ETI); rather, an acute hypertension was produced in females. A second series of experiments revealed that differences in male and female radiation response were eliminated by gonadectomy. Systemic estradiol injection produced strikingly feminine (i.e., superior) postirradiation avoidance responses as well as hypertension in neutered rats. Testosterone injections had no effect on either measure. Central nervous system alterations have been correlated with the ETI. Therefore, final experiments sought a possible central locus of the action of estradiol. It was found that exposure of the nucleus peopticus medialis to estrogens produces postirradiation benefits in avoidance performance and blood pressure similar to those seen after systemic estradiol treatments. Nucleus amygdaloideus medialis implants produced no such benefits.

  16. Supersonic propagation of ionization waves in an under-dense, laser-produced plasma

    SciTech Connect

    Constantin, C; Back, C A; Fournier, K B; Gregori, G; Landen, O L; Glenzer, S H; Dewald, E L; Miller, M C

    2004-10-22

    We observe a laser-driven supersonic ionization wave heating a mm-scale plasma of sub-critical density up to 2-3 keV electron temperatures. Propagation velocities initially 10 times the sound speed were measured by means of time-resolved x-ray imaging diagnostics. The measured ionization wave trajectory is modeled analytically and by a 2D radiation-hydrodynamics code. The comparison to the modeling suggests that nonlocal heat transport effects may contribute to the attenuation of the heat wave propagation.

  17. Improving the potential to produce oil from naturally fractured reservoirs

    SciTech Connect

    Perez, J.M.; Nighswander, J.; Berg, R.R.; Friedman, M.; Gangi, A.F.; Poston, S.W.

    1994-12-31

    A multi-phase effort that involved geological, geophysical, and petroleum engineering studies yielded an improved understanding of naturally fractured reservoirs and potential manners to improve the incidence of oil production from such reservoirs. Maps of fracture traces on bedding planes in the Austin Chalk outcrops showed organized trends of the fracture development and a hierarchical nature within the complete fracture system. Vertical Seismic Profile, VSP data has been used to estimate fracture orientation from shear-wave splitting. Well log responses in Austin Chalk wells have shown to be a reliable indicator of organic maturity. Well logs have also been used to calculate average resistivity of producing zones and to correlate resistivity with oil saturation and therefore with producing potential. Additionally, the use of carbonates water imbibition displacement processes has shown encouraging results of accelerating and increasing oil recovery of oil which do not have appreciable asphaltene contents.

  18. Investigation of Ionization and Dissociation Processes Produced by Electron Impact on Molecules.

    NASA Astrophysics Data System (ADS)

    Ma, Ce.

    1990-01-01

    Absolute electron impact partial ionization cross sections for Ar and CF_4 were measured by use of a newly built pulsed electron beam time-of-flight apparatus for incident electron energies from thresholds to 500 eV. The apparatus employed consisted of a low energy electron gun, 40 mm diameter ion extraction gold screens, time-of-flight drift tubes, micro-channel plate detectors and fast time to digital electronics. A pulsed electron beam was obtained by pulsing the control grid of the electron gun. Both beam - beam experiments and beam - constant gas target pressure experiments were carried out to determine the absolute partial ionization cross sections for Ar ^{+}, Ar^{2+ }, Ar^{3+} from an argon gas target, and for CF_sp {3}{+}, CF_sp {2}{+}, CF_sp {3}{2+}, CF^ {+}, CF_sp{2} {2+}, F^{+}, C^{+} from a CF _4 gas target. By charge weighted summing of the partial ionization cross sections, the total ionization cross sections of Ar and CF_4 were obtained. The total neutral dissociation cross section for CF_4 was inferred from the total ionization cross section and the total dissociation cross section. Also, a new method for determining absolute total electron scattering cross sections with corrections for forward scattering was developed. The electron beam current was measured as function of gas target pressure and the scattering path length. The total electron scattering cross section obtained from the new model is as much as 6% larger than the cross section derived from the traditional Beer's law for Ar at an incident electron energy of 300 eV. This method is capable of yielding reliable total cross section up to 10 keV. Finally, a study of the secondary electron emission as a function of ejection angle and ejection energy for CO, the doubly differential cross section (DDCS), is presented.

  19. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

    PubMed

    Dolgounitcheva, O; Díaz-Tinoco, Manuel; Zakrzewski, V G; Richard, Ryan M; Marom, Noa; Sherrill, C David; Ortiz, J V

    2016-02-01

    Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail. PMID:26730459

  20. The ionization potential of aqueous hydroxide computed using many-body perturbation theory

    SciTech Connect

    Opalka, Daniel Sprik, Michiel; Pham, Tuan Anh; Galli, Giulia

    2014-07-21

    The ionization potentials of electrolyte solutions provide important information about the electronic structure of liquids and solute-solvent interactions. We analyzed the positions of solute and solvent bands of aqueous hydroxide and the influence of the solvent environment on the ionization potential of hydroxide ions. We used the concept of a computational hydrogen electrode to define absolute band positions with respect to vacuum. We found that many-body perturbation theory in the G{sub 0} W{sub 0} approximation substantially improves the relative and absolute positions of the band edges of solute and solvent with respect to those obtained within Density Functional Theory, using semi-local functionals, yielding results in satisfactory agreement with recent experiments.

  1. Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.

    2015-11-05

    Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential of naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.

  2. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    SciTech Connect

    Bross, David H.; Parmar, Payal; Peterson, Kirk A.

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  3. Botryosphaeriales fungi produce extracellular enzymes with biotechnological potential.

    PubMed

    Esteves, Ana Cristina; Saraiva, Márcia; Correia, António; Alves, Artur

    2014-05-01

    Phytopathogenic fungi are known for producing an arsenal of extracellular enzymes whose involvement in the infection mechanism has been suggested. However, these enzymes are largely unknown and their biotechnological potential also remains poorly understood. In this study, the production and thermostability of extracellular enzymes produced by phytopathogenic Botryosphaeriaceae was investigated. Hydrolytic and oxidative activities were detected and quantified at different temperatures. Most strains (70%; 37/53) were able to produce simultaneously cellulases, laccases, xylanases, pectinases, pectin lyases, amylases, lipases, and proteases. Surprisingly for mesophilic filamentous fungi, several enzymes proved to be thermostable: cellulases from Neofusicoccum mediterraneum CAA 001 and from Dothiorella prunicola CBS 124723, lipases from Diplodia pinea (CAA 015 and CBS 109726), and proteases from Melanops tulasnei CBS 116806 were more active at 70 °C than at any of the other temperatures tested. In addition, lipases produced by Diplodia pinea were found to be significantly more active than any other known lipase from Botryosphaeriales. The thermal activity profile and the wide array of activities secreted by these fungi make them optimal producers of biotechnologically relevant enzymes that may be applied in the food and the health industries (proteases), the pulp-and-paper and biofuel industries (cellulases), or even in the detergent industry (lipases, proteases, amylases, and cellulases). PMID:24802941

  4. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

    SciTech Connect

    Verma, Prakash; Bartlett, Rodney J.

    2014-05-14

    This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (V{sub XC}). None of the prominently used DFT approaches show these properties: the optimized effective potential V{sub XC} based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a “consistent” KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

  5. Virulence Potential of Activatable Shiga Toxin 2d–Producing Escherichia coli Isolates from Fresh Produce

    PubMed Central

    Melton-Celsa, Angela R.; O'Brien, Alison D.; Feng, Peter C. H.

    2016-01-01

    Shiga toxin (Stx)–producing Escherichia coli (STEC) strains are food- and waterborne pathogens that are often transmitted via beef products or fresh produce. STEC strains cause both sporadic infections and outbreaks, which may result in hemorrhagic colitis and hemolytic uremic syndrome. STEC strains may elaborate Stx1, Stx2, and/or subtypes of those toxins. Epidemiological evidence indicates that STEC that produce subtypes Stx2a, Stx2c, and/or Stx2d are more often associated with serious illness. The Stx2d subtype becomes more toxic to Vero cells after incubation with intestinal mucus or elastase, a process named “activation.” Stx2d is not generally found in the E. coli serotypes most commonly connected to STEC outbreaks. However, STEC strains that are stx2d positive can be isolated from foods, an occurrence that gives rise to the question of whether those food isolates are potential human pathogens. In this study, we examined 14 STEC strains from fresh produce that were stx2d positive and found that they all produced the mucus-activatable Stx2d and that a subset of the strains tested were virulent in streptomycin-treated mice. PMID:26555533

  6. Virulence Potential of Activatable Shiga Toxin 2d-Producing Escherichia coli Isolates from Fresh Produce.

    PubMed

    Melton-Celsa, Angela R; O'Brien, Alison D; Feng, Peter C H

    2015-11-01

    Shiga toxin (Stx)-producing Escherichia coli (STEC) strains are food- and waterborne pathogens that are often transmitted via beef products or fresh produce. STEC strains cause both sporadic infections and outbreaks, which may result in hemorrhagic colitis and hemolytic uremic syndrome. STEC strains may elaborate Stx1, Stx2, and/or subtypes of those toxins. Epidemiological evidence indicates that STEC that produce subtypes Stx2a, Stx2c, and/or Stx2d are more often associated with serious illness. The Stx2d subtype becomes more toxic to Vero cells after incubation with intestinal mucus or elastase, a process named "activation." Stx2d is not generally found in the E. coli serotypes most commonly connected to STEC outbreaks. However, STEC strains that are stx2d positive can be isolated from foods, an occurrence that gives rise to the question of whether those food isolates are potential human pathogens. In this study, we examined 14 STEC strains from fresh produce that were stx2d positive and found that they all produced the mucus-activatable Stx2d and that a subset of the strains tested were virulent in streptomycin-treated mice. PMID:26555533

  7. Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  8. Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes

    NASA Astrophysics Data System (ADS)

    Gu, Quanli; Tang, Zhen; Su, Peifeng; Wu, Wei; Yang, Zhijun; Trindle, Carl O.; Knee, Joseph L.

    2016-08-01

    The ionization potential (IP) of the aromatic alpha hydroxy carboxylic acid, 9-hydroxy-9-fluorene carboxylic acid (9HFCA), is shifted by complexation with hydrogen bonding ligands such as water and formic acid. Generalized Kohn-Sham energy decomposition analysis decomposes the intermolecular binding energies into a frozen energy term, polarization, correlation, and/or dispersion energy terms, as well as terms of geometric relaxation and zero point energy. We observe that in each dimer the attractive polarization always increases upon ionization, enhancing binding in the cation and shifting the IP toward the red. For 9HFCA—H2O, a substantial decrease of the repulsive frozen energy in cation further shifts the IP toward red. For 9HFCA—HCOOH, the increase of the frozen energy actually occurs in the cation and shifts the IP toward blue. Consistent with the experimental measurements, our analysis provides new, non-intuitive perspectives on multiple hydrogen bonds interactions in carboxylic acids and water complexes.

  9. Sprites as Luminous Columns of Ionization Produced by Quasi-Electrostatic Thundercloud Fields

    NASA Technical Reports Server (NTRS)

    Pasko, V. P.; Inan, U. S.; Bell, T. F.

    1996-01-01

    Quasi-electrostatic (QE) fields which exist above thunderclouds after lightning discharges can lead to the formation of columnar channels of breakdown ionization and carrot-like vertical luminous structures with typical transverse dimension approximately 5-10 km spaning an altitude range from approximately 80 km to well below approximately 50 km. The carrot-like forms closely resemble those observed in sprites. Results indicate that the appearance of optical emissions can be significantly delayed in time (approx. 1-20 ms) with respect to the causative lightning discharge.

  10. The Potential for Microalgae as Bioreactors to Produce Pharmaceuticals

    PubMed Central

    Yan, Na; Fan, Chengming; Chen, Yuhong; Hu, Zanmin

    2016-01-01

    As photosynthetic organisms, microalgae can efficiently convert solar energy into biomass. Microalgae are currently used as an important source of valuable natural biologically active molecules, such as carotenoids, chlorophyll, long-chain polyunsaturated fatty acids, phycobiliproteins, carotenoids and enzymes. Significant advances have been achieved in microalgae biotechnology over the last decade, and the use of microalgae as bioreactors for expressing recombinant proteins is receiving increased interest. Compared with the bioreactor systems that are currently in use, microalgae may be an attractive alternative for the production of pharmaceuticals, recombinant proteins and other valuable products. Products synthesized via the genetic engineering of microalgae include vaccines, antibodies, enzymes, blood-clotting factors, immune regulators, growth factors, hormones, and other valuable products, such as the anticancer agent Taxol. In this paper, we briefly compare the currently used bioreactor systems, summarize the progress in genetic engineering of microalgae, and discuss the potential for microalgae as bioreactors to produce pharmaceuticals. PMID:27322258

  11. The Potential for Microalgae as Bioreactors to Produce Pharmaceuticals.

    PubMed

    Yan, Na; Fan, Chengming; Chen, Yuhong; Hu, Zanmin

    2016-01-01

    As photosynthetic organisms, microalgae can efficiently convert solar energy into biomass. Microalgae are currently used as an important source of valuable natural biologically active molecules, such as carotenoids, chlorophyll, long-chain polyunsaturated fatty acids, phycobiliproteins, carotenoids and enzymes. Significant advances have been achieved in microalgae biotechnology over the last decade, and the use of microalgae as bioreactors for expressing recombinant proteins is receiving increased interest. Compared with the bioreactor systems that are currently in use, microalgae may be an attractive alternative for the production of pharmaceuticals, recombinant proteins and other valuable products. Products synthesized via the genetic engineering of microalgae include vaccines, antibodies, enzymes, blood-clotting factors, immune regulators, growth factors, hormones, and other valuable products, such as the anticancer agent Taxol. In this paper, we briefly compare the currently used bioreactor systems, summarize the progress in genetic engineering of microalgae, and discuss the potential for microalgae as bioreactors to produce pharmaceuticals. PMID:27322258

  12. Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

    NASA Astrophysics Data System (ADS)

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.

    2015-11-01

    Polyacenes have attracted considerable attention due to their various applications in organic optoelectronic materials. This study focuses on linear polyacenes and their electron affinity (EA) and ionization potential (IP) properties. We have employed our recent implementation of EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) methods which are accurate, computationally efficient and are capable of treating large systems employing reasonable basis sets size. The EA/IP results obtained for naphthalene, anthracene, tetracene, pentacene, hexacene and heptacene are in a good agreement with experiment. Comparison between quality of excitation energies obtained from IP-EOMCCSD and EE-EOMCCSD formalisms were also studied.

  13. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.

    PubMed

    Gallandi, Lukas; Marom, Noa; Rinke, Patrick; Körzdörfer, Thomas

    2016-02-01

    The performance of non-empirically tuned long-range corrected hybrid functionals for the prediction of vertical ionization potentials (IPs) and electron affinities (EAs) is assessed for a set of 24 organic acceptor molecules. Basis set-extrapolated coupled cluster singles, doubles, and perturbative triples [CCSD(T)] calculations serve as a reference for this study. Compared to standard exchange-correlation functionals, tuned long-range corrected hybrid functionals produce highly reliable results for vertical IPs and EAs, yielding mean absolute errors on par with computationally more demanding GW calculations. In particular, it is demonstrated that long-range corrected hybrid functionals serve as ideal starting points for non-self-consistent GW calculations. PMID:26731340

  14. Optical potential approach to the electron-atom impact ionization threshold problem

    NASA Technical Reports Server (NTRS)

    Temkin, A.; Hahn, Y.

    1973-01-01

    The problem of the threshold law for electron-atom impact ionization is reconsidered as an extrapolation of inelastic cross sections through the ionization threshold. The cross sections are evaluated from a distorted wave matrix element, the final state of which describes the scattering from the Nth excited state of the target atom. The actual calculation is carried for the e-H system, and a model is introduced which is shown to preserve the essential properties of the problem while at the same time reducing the dimensionability of the Schrodinger equation. Nevertheless, the scattering equation is still very complex. It is dominated by the optical potential which is expanded in terms of eigen-spectrum of QHQ. It is shown by actual calculation that the lower eigenvalues of this spectrum descend below the relevant inelastic thresholds; it follows rigorously that the optical potential contains repulsive terms. Analytical solutions of the final state wave function are obtained with several approximations of the optical potential.

  15. Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies

    SciTech Connect

    Beste, Ariana; Harrison, Robert J; Yanai, Takeshi

    2006-01-01

    Chemists are mainly interested in energy differences. In contrast, most quantum chemical methods yield the total energy which is a large number compared to the difference and has therefore to be computed to a higher relative precision than would be necessary for the difference alone. Hence, it is desirable to compute energy differences directly, thereby avoiding the precision problem. Whenever it is possible to find a parameter which transforms smoothly from an initial to a final state, the energy difference can be obtained by integrating the energy derivative with respect to that parameter (c.f., thermodynamic integration or adiabatic connection methods). If the dependence on the parameter is predominantly linear, accurate results can be obtained by single-point integration. In density functional theory (DFT) and Hartree-Fock, we applied the formalism to ionization potentials, excitation energies, and chemical bond breaking. Example calculations for ionization potentials and excitation energies showed that accurate results could be obtained with a linear estimate. For breaking bonds, we introduce a non-geometrical parameter which gradually turns the interaction between two fragments of a molecule on. The interaction changes the potentials used to determine the orbitals as well as constraining the orbitals to be orthogonal.

  16. Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies

    NASA Astrophysics Data System (ADS)

    Beste, A.; Harrison, R. J.; Yanai, T.

    2006-08-01

    Chemists are mainly interested in energy differences. In contrast, most quantum chemical methods yield the total energy which is a large number compared to the difference and has therefore to be computed to a higher relative precision than would be necessary for the difference alone. Hence, it is desirable to compute energy differences directly, thereby avoiding the precision problem. Whenever it is possible to find a parameter which transforms smoothly from an initial to a final state, the energy difference can be obtained by integrating the energy derivative with respect to that parameter (cf. thermodynamic integration or adiabatic connection methods). If the dependence on the parameter is predominantly linear, accurate results can be obtained by single-point integration. In density functional theory and Hartree-Fock, we applied the formalism to ionization potentials, excitation energies, and chemical bond breaking. Example calculations for ionization potentials and excitation energies showed that accurate results could be obtained with a linear estimate. For breaking bonds, we introduce a nongeometrical parameter which gradually turns the interaction between two fragments of a molecule on. The interaction changes the potentials used to determine the orbitals as well as the constraint on the orbitals to be orthogonal.

  17. Potential human study populations for non-ionizing (radio frequency) radiation health effects

    SciTech Connect

    Novotney, L.C.; Gravitis, I.

    1982-12-01

    This research project was initiated to identify potential human populations for future epidemiological studies of the health effects of radio frequency radiation. Through a literature search and contacts with various groups and organizations, numerous occupations and applications of radio frequency radiation (RFR) were identified and evaluated for their suitability for further study. Many populations were eliminated early because their potential exposure to RFR was too limited or data necessary for epidemiological research were unavailable. Eight populations were evaluated in detail and appear to satisfy many of the criteria for epidemiological research and could be useful study groups in an investigation of the health effects of non-ionizing radiation. The eight potential study populations are: RF heat sealer operators, HF (high frequency) tube welder operators, medical diathermy operators in Veterans Administration hospitals, medical diathermy operators in rehabilitation facilities, school children located near broadcasting towers, state policemen, security guards, and radar technicians.

  18. Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.

    PubMed

    Śmiga, Szymon; Della Sala, Fabio; Buksztel, Adam; Grabowski, Ireneusz; Fabiano, Eduardo

    2016-08-15

    One important property of Kohn-Sham (KS) density functional theory is the exact equality of the energy of the highest occupied KS orbital (HOMO) with the negative ionization potential of the system. This exact feature is out of reach for standard density-dependent semilocal functionals. Conversely, accurate results can be obtained using orbital-dependent functionals in the optimized effective potential (OEP) approach. In this article, we investigate the performance, in this context, of some advanced OEP methods, with special emphasis on the recently proposed scaled-opposite-spin OEP functional. Moreover, we analyze the impact of the so-called HOMO condition on the final quality of the HOMO energy. Results are compared to reference data obtained at the CCSD(T) level of theory. © 2016 Wiley Periodicals, Inc. PMID:27357413

  19. Signature of superradiance from a nitrogen-gas plasma channel produced by strong-field ionization

    NASA Astrophysics Data System (ADS)

    Li, Guihua; Jing, Chenrui; Zeng, Bin; Xie, Hongqiang; Yao, Jinping; Chu, Wei; Ni, Jielei; Zhang, Haisu; Xu, Huailiang; Cheng, Ya; Xu, Zhizhan

    2014-03-01

    Recently, Yao et al. demonstrated the creation of coherent emissions in nitrogen gas with two-color (800 nm + 400 nm) ultrafast laser pulses [J. Yao, G. Li, C. Jing, B. Zeng, W. Chu, J. Ni, H. Zhang, H. Xie, C. Zhang, H. Li, H. Xu, S. L. Chin, Y. Cheng, and Z. Xu, New J. Phys. 15, 023046 (2013), 10.1088/1367-2630/15/2/023046]. Based on this two-color scheme, here we report on systematic investigation of temporal characteristics of the radiation emitted at 391 nm [N2+: B2Σu+(ν =0) -X2Σg+(ν =0)] by experimentally examining its temporal profiles with the increase of the plasma channel induced by the intense 800-nm femtosecond laser pulses at a nitrogen-gas pressure of ˜25 mbar. We reveal unexpected temporal profiles of the coherent emissions, which show significant superradiance signatures owing to the cooperation of an ensemble of excited N2+ molecules that are coherently radiating in phase. Our findings shed more light on the mechanisms behind the coherent laserlike emissions induced by strong-field ionization of molecules.

  20. Antioxidative potential of folate producing probiotic Lactobacillus helveticus CD6.

    PubMed

    Ahire, Jayesh Jagannath; Mokashe, Narendra Uttamrao; Patil, Hemant Jagatrao; Chaudhari, Bhushan Liladhar

    2013-02-01

    Folate producing Lactobacillus sp. CD6 isolated from fermented milk showed 98% similarity with Lactobacillus helveticus based on 16S rRNA gene sequence analysis. It was found to produce a folic acid derivative 5-methyl tetrahydrofolate (5-MeTHF). The intracellular cell-free extract of strain demonstrated antioxidative activity with the inhibition rate of ascorbate autoxidation in the range of 27.5% ± 3.7%. It showed highest metal ion chelation ability for Fe(2+) (0.26 ± 0.06 ppm) as compared to Cu(2+). The DPPH (α,α-Diphenyl-β-Picrylhydrazyl) radical scavenging activity for intact cells were found to be 24.7% ± 10.9% proved its antioxidative potential. Furthermore, it demonstrated 14.89% inhibition of epinephrine autoxidation, 20.9 ± 1.8 μg cysteine equivalent reducing activity and 20.8% ± 0.9% hydroxyl radical scavenging effect. The strain was evaluated for probiotic properties as per WHO and FAO guidelines. It showed 90.61% survival at highly acidic condition (pH 2.0), 90.66% viability in presence of synthetic gastric juice and 68% survivability at 0.5% bile concentration for 24 h. It was susceptible to many antibiotics which reduces the prospect to offer resistance determinants to other organisms if administered in the form of probiotic preparations. It showed in vitro mucus binding and antimicrobial activity against enteric pathogens like Salmonella typhimurium (NCIM 2501), Streptococcus pyogenes (NCIM 2608), and Staphylococcus aureus (NCIM 5021) and moreover it showed non- hemolytic activity on sheep blood agar. PMID:24425884

  1. A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

    NASA Astrophysics Data System (ADS)

    Wälz, Gero; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

    2016-02-01

    We present a hierarchy of local coupled cluster (CC) linear response (LR) methods to calculate ionization potentials (IPs), i.e., excited states with one electron annihilated relative to a ground state reference. The time-dependent perturbation operator V(t), as well as the operators related to the first-order (with respect to V(t)) amplitudes and multipliers, thus are not number conserving and have half-integer particle rank m. Apart from calculating IPs of neutral molecules, the method offers also the possibility to study ground and excited states of neutral radicals as ionized states of closed-shell anions. It turns out that for comparable accuracy IPs require a higher-order treatment than excitation energies; an IP-CC LR method corresponding to CC2 LR or the algebraic diagrammatic construction scheme through second order performs rather poorly. We therefore systematically extended the order with respect to the fluctuation potential of the IP-CC2 LR Jacobian up to IP-CCSD LR, keeping the excitation space of the first-order (with respect to V(t)) cluster operator restricted to the m = /1 2 ⊕ /3 2 subspace and the accuracy of the zero-order (ground-state) amplitudes at the level of CC2 or MP2. For the more expensive diagrams beyond the IP-CC2 LR Jacobian, we employ local approximations. The implemented methods are capable of treating large molecular systems with hundred atoms or more.

  2. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    SciTech Connect

    Bross, David H.; Parmar, Payal; Peterson, Kirk A.

    2015-11-12

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. As a result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP3 through IP6.

  3. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    DOE PAGESBeta

    Bross, David H.; Parmar, Payal; Peterson, Kirk A.

    2015-11-12

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. As amore » result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP3 through IP6.« less

  4. Sprites produced by quasi-electrostatic heating and ionization in the lower ionosphere

    NASA Astrophysics Data System (ADS)

    Pasko, V. P.; Inan, U. S.; Bell, T. F.; Taranenko, Y. N.

    1997-03-01

    Quasi-electrostatic (QE) fields that temporarily exist at high altitudes following the sudden removal (e.g., by a lightning discharge) of thundercloud charge at low altitudes lead to ambient electron heating (up to ~5eV average energy), ionization of neutrals, and excitation of optical emissions in the mesosphere/lower ionosphere. Model calculations predict the possibility of significant (several orders of magnitude) modification of the lower ionospheric conductivity in the form of depletions of electron density due to dissociative attachment to O2 molecules and/or in the form of enhancements of electron density due to breakdown ionization. Results indicate that the optical emission intensities of the 1st positive band of N2 corresponding to fast (~1ms) removal of 100-300 C of thundercloud charge from 10 km altitude are in good agreement with observations of the upper part (``head'' and ``hair'' [Sentman et al., 1995]) of the sprites. The typical region of brightest optical emission has horizontal and vertical dimensions ~10km, centered at altitudes 70 km and is interpreted as the head of the sprite. The model also shows the formation of low intensity glow (``hair'') above this region due to the excitation of optical emissions at altitudes ~85km during ~500μs at the initial stage of the lightning discharge. Comparison of the optical emission intensities of the 1st and 2nd positive bands of N2, Meinel and 1st negative bands of N2+, and 1st negative band of O2+ demonstrates that the 1st positive band of N2 is the dominating optical emission in the altitude range around ~70km, which accounts for the observed red color of sprites, in excellent agreement with recent spectroscopic observations of sprites. Results indicate that the optical emission levels are predominantly defined by the lightning discharge duration and the conductivity properties of the atmosphere/lower ionosphere (i.e., relaxation time of electric field in the conducting medium). The model demonstrates

  5. Radiative properties of molecular nitrogen ions produced by helium Penning ionization and argon effects

    NASA Technical Reports Server (NTRS)

    Miller, George, III; Song, Kyo-Dong

    1994-01-01

    The development of hypersonic aerospace vehicles requires a better understanding on the thermal and chemical nonequilibrium kinetics of participating species in shock layers. The computational fluid dynamic (CFD) codes developed for such flowfields overestimate the radiation in the spectral region of 300 - 600 nm. A speculation for this overestimation is that inclusion of Ar, CO2, and H2O at the upper atmosphere flight region makes a significant impact on radiative kinetics of molecular nitrogen ions. To define the effects of minority species on the radiative kinetics of N2(+), an experimental setup was made by using the helium Penning ionization. The vibrational and rotational temperature were measured by mapping the vibrational and rotational distributions of N2(+) emission with high spectroscopic resolution and absolute intensity measurements. Measured vibrational temperatures were in the range from 18,000 to 36,000 K, and rotational temperatures were in the range from 300 to 370 K. The irradiance of 391.44 nm line and rotational and vibrational temperatures were analyzed to define argon and CO2 effects on the N2(+) emission. When Ar or CO2 is injected with N2, the rotational temperature did not change. The irradiances were reduced by 34 percent and 78 percent for the 50 percent of mixture of Ar and CO2, respectively. The vibrational temperatures were increased by 24.1 percent and 82.9 percent for the 50 percent of mixture of Ar and CO2, respectively. It appears that there are no significant effects from small concentrations of Ar and CO2 at the upper atmosphere flight region.

  6. Preventive or Potential Therapeutic Value of Nutraceuticals against Ionizing Radiation-Induced Oxidative Stress in Exposed Subjects and Frequent Fliers

    PubMed Central

    Giardi, Maria Teresa; Touloupakis, Eleftherios; Bertolotto, Delfina; Mascetti, Gabriele

    2013-01-01

    Humans are constantly exposed to ionizing radiation deriving from outer space sources or activities related to medical care. Absorption of ionizing radiation doses over a prolonged period of time can result in oxidative damage and cellular dysfunction inducing several diseases, especially in ageing subjects. In this report, we analyze the effects of ionizing radiation, particularly at low doses, in relation to a variety of human pathologies, including cancer, and cardiovascular and retinal diseases. We discuss scientific data in support of protection strategies by safe antioxidant formulations that can provide preventive or potential therapeutic value in response to long-term diseases that may develop following exposure. PMID:23965979

  7. Perceptions of Sustainable Agriculture: A Longitudinal Study of Young and Potential Producers.

    ERIC Educational Resources Information Center

    Gamon, Julia A.; Scofield, Gaylan G.

    1998-01-01

    Comparison of an older group of agricultural producers (n=45), young producers (n=102) , and potential producers (n=77) showed the following: potential producers were more positive about sustainable agriculture, younger and potential groups were more likely than older to use dealers as information sources, and potentials were more likely to be…

  8. Peculiarities of extracellular potentials produced by deep muscles. Part 1: single fibre potential fields.

    PubMed

    Arabadzhiev, T I

    2013-06-01

    The similarity among surface electromyography (EMG) signals recorded by the poles of electrode arrays above deep muscles like erector spinae is a substantial obstacle in determining major muscle characteristics. What makes EMG signals so different when detected at various distances from the fibres? To answer this question, we simulated and analyzed extracellular potential fields produced by a single muscle fibre. We considered the fields at a few specific time instants. They corresponded to the origination of two depolarized zones at the end-plate, their propagation along both semi-fibres, and extinction at the fibre-ends. We used intracellular action potentials and muscle fibre propagation velocities typical for non-fatigued or fatigued muscle fibres. We have shown that at relatively small distances from the fibre, the strong potential fields are concentrated mainly near the sources. The interaction between potential fields is weak and the propagation of the fields and EMG signals in relatively long fibres is clearly apparent. At large distances, the potential fields are wide and the interaction between the fields produced by the two depolarized zones is strong. The total potential field could remain non-propagating during the entire main phase. As a result, the propagation will be obscured also in EMG signals. PMID:23361341

  9. High-field plasma acceleration in a high-ionization-potential gas

    NASA Astrophysics Data System (ADS)

    Corde, S.; Adli, E.; Allen, J. M.; An, W.; Clarke, C. I.; Clausse, B.; Clayton, C. E.; Delahaye, J. P.; Frederico, J.; Gessner, S.; Green, S. Z.; Hogan, M. J.; Joshi, C.; Litos, M.; Lu, W.; Marsh, K. A.; Mori, W. B.; Vafaei-Najafabadi, N.; Walz, D.; Yakimenko, V.

    2016-06-01

    Plasma accelerators driven by particle beams are a very promising future accelerator technology as they can sustain high accelerating fields over long distances with high energy efficiency. They rely on the excitation of a plasma wave in the wake of a drive beam. To generate the plasma, a neutral gas can be field-ionized by the head of the drive beam, in which case the distance of acceleration and energy gain can be strongly limited by head erosion. Here we overcome this limit and demonstrate that electrons in the tail of a drive beam can be accelerated by up to 27 GeV in a high-ionization-potential gas (argon), boosting their initial 20.35 GeV energy by 130%. Particle-in-cell simulations show that the argon plasma is sustaining very high electric fields, of ~150 GV m-1, over ~20 cm. The results open new possibilities for the design of particle beam drivers and plasma sources.

  10. High-field plasma acceleration in a high-ionization-potential gas

    PubMed Central

    Corde, S.; Adli, E.; Allen, J. M.; An, W.; Clarke, C. I.; Clausse, B.; Clayton, C. E.; Delahaye, J. P.; Frederico, J.; Gessner, S.; Green, S. Z.; Hogan, M. J.; Joshi, C.; Litos, M.; Lu, W.; Marsh, K. A.; Mori, W. B.; Vafaei-Najafabadi, N.; Walz, D.; Yakimenko, V.

    2016-01-01

    Plasma accelerators driven by particle beams are a very promising future accelerator technology as they can sustain high accelerating fields over long distances with high energy efficiency. They rely on the excitation of a plasma wave in the wake of a drive beam. To generate the plasma, a neutral gas can be field-ionized by the head of the drive beam, in which case the distance of acceleration and energy gain can be strongly limited by head erosion. Here we overcome this limit and demonstrate that electrons in the tail of a drive beam can be accelerated by up to 27 GeV in a high-ionization-potential gas (argon), boosting their initial 20.35 GeV energy by 130%. Particle-in-cell simulations show that the argon plasma is sustaining very high electric fields, of ∼150 GV m−1, over ∼20 cm. The results open new possibilities for the design of particle beam drivers and plasma sources. PMID:27312720

  11. High-field plasma acceleration in a high-ionization-potential gas.

    PubMed

    Corde, S; Adli, E; Allen, J M; An, W; Clarke, C I; Clausse, B; Clayton, C E; Delahaye, J P; Frederico, J; Gessner, S; Green, S Z; Hogan, M J; Joshi, C; Litos, M; Lu, W; Marsh, K A; Mori, W B; Vafaei-Najafabadi, N; Walz, D; Yakimenko, V

    2016-01-01

    Plasma accelerators driven by particle beams are a very promising future accelerator technology as they can sustain high accelerating fields over long distances with high energy efficiency. They rely on the excitation of a plasma wave in the wake of a drive beam. To generate the plasma, a neutral gas can be field-ionized by the head of the drive beam, in which case the distance of acceleration and energy gain can be strongly limited by head erosion. Here we overcome this limit and demonstrate that electrons in the tail of a drive beam can be accelerated by up to 27 GeV in a high-ionization-potential gas (argon), boosting their initial 20.35 GeV energy by 130%. Particle-in-cell simulations show that the argon plasma is sustaining very high electric fields, of ∼150 GV m(-1), over ∼20 cm. The results open new possibilities for the design of particle beam drivers and plasma sources. PMID:27312720

  12. High-field plasma acceleration in a high-ionization-potential gas

    DOE PAGESBeta

    Corde, S.; Adli, E.; Allen, J. M.; An, W.; Clarke, C. I.; Clausse, B.; Clayton, C. E.; Delahaye, J. P.; Frederico, J.; Gessner, S.; et al

    2016-06-17

    Plasma accelerators driven by particle beams are a very promising future accelerator technology as they can sustain high accelerating fields over long distances with high energy efficiency. They rely on the excitation of a plasma wave in the wake of a drive beam. To generate the plasma, a neutral gas can be field-ionized by the head of the drive beam, in which case the distance of acceleration and energy gain can be strongly limited by head erosion. In our research, we overcome this limit and demonstrate that electrons in the tail of a drive beam can be accelerated by upmore » to 27 GeV in a high-ionization-potential gas (argon), boosting their initial 20.35 GeV energy by 130%. Particle-in-cell simulations show that the argon plasma is sustaining very high electric fields, of ~150 GV m-1, over ~20 cm. Lastly, the results open new possibilities for the design of particle beam drivers and plasma sources.« less

  13. Stellar coronal abundances. 3: The solar first ionization potential effect determined from full-disk observation

    NASA Technical Reports Server (NTRS)

    Laming, J. Martin; Drake, J. J.; Widing, Kenneth G.

    1995-01-01

    In this paper we reanalayze the full-disk quiet-sun spectrum of Mallinovsky & Heroux (1973) with modern atomic data. The purposes of this are to check our atomic data and methods in other investigations using data from nearby stars obtained with the NASA Extreme Ultraviolet Explorer (EUVE) satellite, and to confirm that the solar first ionization potential (FIP) effect investigated by previous authors studying discrete solar regions is the same as that found in full-disk spectra. We recover the usual solar FIP effect of a coronal abundance enhancement of elements with a low FIP of a factor approximately 3-4 for lines formed at temperatures greater than approximately 10(exp 6) K. For lower temperatures, the FIP effect seems to be substantially smaller, in qualitative agreement with other data. Comparing our full-disk result with those from discrete solar structures suggest that the FIP effect is a function of altitude, with the lower temperature full-disk emission being dominated by the super-granulation network. We also compare the recent ionization balance of Arnaud & Raymond (1992) with that of Arnaud & Rothenflug (1985).

  14. Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes.

    PubMed

    Gu, Quanli; Tang, Zhen; Su, Peifeng; Wu, Wei; Yang, Zhijun; Trindle, Carl O; Knee, Joseph L

    2016-08-01

    The ionization potential (IP) of the aromatic alpha hydroxy carboxylic acid, 9-hydroxy-9-fluorene carboxylic acid (9HFCA), is shifted by complexation with hydrogen bonding ligands such as water and formic acid. Generalized Kohn-Sham energy decomposition analysis decomposes the intermolecular binding energies into a frozen energy term, polarization, correlation, and/or dispersion energy terms, as well as terms of geometric relaxation and zero point energy. We observe that in each dimer the attractive polarization always increases upon ionization, enhancing binding in the cation and shifting the IP toward the red. For 9HFCA-H2O, a substantial decrease of the repulsive frozen energy in cation further shifts the IP toward red. For 9HFCA-HCOOH, the increase of the frozen energy actually occurs in the cation and shifts the IP toward blue. Consistent with the experimental measurements, our analysis provides new, non-intuitive perspectives on multiple hydrogen bonds interactions in carboxylic acids and water complexes. PMID:27497532

  15. NON-WKB MODELS OF THE FIRST IONIZATION POTENTIAL EFFECT: THE ROLE OF SLOW MODE WAVES

    SciTech Connect

    Laming, J. Martin

    2012-01-10

    A model for element abundance fractionation between the solar chromosphere and corona is further developed. The ponderomotive force due to Alfven waves propagating through or reflecting from the chromosphere in solar conditions generally accelerates chromospheric ions, but not neutrals, into the corona. This gives rise to what has become known as the first ionization potential effect. We incorporate new physical processes into the model. The chromospheric ionization balance is improved and the effect of different approximations is discussed. We also treat the parametric generation of slow mode waves by the parallel propagating Alfven waves. This is also an effect of the ponderomotive force, arising from the periodic variation of the magnetic pressure driving an acoustic mode, which adds to the background longitudinal pressure. This can have subtle effects on the fractionation, rendering it quasi-mass independent in the lower regions of the chromosphere. We also briefly discuss the change in the fractionation with Alfven wave frequency, relative to the frequency of the overlying coronal loop resonance.

  16. A Microstructured Fiber with Defined Borosilicate Regions to Produce a Radial Micronozzle Array for Nanoelectrospray Ionization

    NASA Astrophysics Data System (ADS)

    Fu, Y.; Morency, S.; Bachus, K.; Simon, D.; Hutama, T.; Gibson, G. T. T.; Messaddeq, Y.; Oleschuk, R. D.

    2016-02-01

    This work highlights the possibility of using microstructured fibres with predefined doped regions to produce functional microstructures at a fibre facet with differential chemical etching. A specially designed silica microstructured fibre (MSF) that possesses specific boron-doped silica regions was fabricated for the purpose of generating a radial micronozzle array. The MSF was drawn from a preform comprising pure silica capillaries surrounded by boron-doped silica rods. Different etching rates of the boron-doped and silica regions at the fiber facet produces raised nozzles where the silica capillaries were placed. Fabrication parameters were explored in relation to the fidelity and protrusion length of the nozzle. Using etching alone, the nozzle protrusion length was limited, and the inner diameter of the channels in the array is expanded. However with the addition of a protective water counter flow, nozzle protrusion is increased to 60 μm with a limited increase in hole diameter. The radial micronozzle array generated nine individual electrosprays which were characterized using spray current measurements and related to theoretical prediction. Signal enhancement for the higher charge state ions for two peptides showed a substantial signal enhancement compared to conventional emitter technology.

  17. A Microstructured Fiber with Defined Borosilicate Regions to Produce a Radial Micronozzle Array for Nanoelectrospray Ionization.

    PubMed

    Fu, Y; Morency, S; Bachus, K; Simon, D; Hutama, T; Gibson, G T T; Messaddeq, Y; Oleschuk, R D

    2016-01-01

    This work highlights the possibility of using microstructured fibres with predefined doped regions to produce functional microstructures at a fibre facet with differential chemical etching. A specially designed silica microstructured fibre (MSF) that possesses specific boron-doped silica regions was fabricated for the purpose of generating a radial micronozzle array. The MSF was drawn from a preform comprising pure silica capillaries surrounded by boron-doped silica rods. Different etching rates of the boron-doped and silica regions at the fiber facet produces raised nozzles where the silica capillaries were placed. Fabrication parameters were explored in relation to the fidelity and protrusion length of the nozzle. Using etching alone, the nozzle protrusion length was limited, and the inner diameter of the channels in the array is expanded. However with the addition of a protective water counter flow, nozzle protrusion is increased to 60 μm with a limited increase in hole diameter. The radial micronozzle array generated nine individual electrosprays which were characterized using spray current measurements and related to theoretical prediction. Signal enhancement for the higher charge state ions for two peptides showed a substantial signal enhancement compared to conventional emitter technology. PMID:26891920

  18. A Microstructured Fiber with Defined Borosilicate Regions to Produce a Radial Micronozzle Array for Nanoelectrospray Ionization

    PubMed Central

    Fu, Y.; Morency, S.; Bachus, K.; Simon, D.; Hutama, T.; Gibson, G. T. T.; Messaddeq, Y.; Oleschuk, R. D.

    2016-01-01

    This work highlights the possibility of using microstructured fibres with predefined doped regions to produce functional microstructures at a fibre facet with differential chemical etching. A specially designed silica microstructured fibre (MSF) that possesses specific boron-doped silica regions was fabricated for the purpose of generating a radial micronozzle array. The MSF was drawn from a preform comprising pure silica capillaries surrounded by boron-doped silica rods. Different etching rates of the boron-doped and silica regions at the fiber facet produces raised nozzles where the silica capillaries were placed. Fabrication parameters were explored in relation to the fidelity and protrusion length of the nozzle. Using etching alone, the nozzle protrusion length was limited, and the inner diameter of the channels in the array is expanded. However with the addition of a protective water counter flow, nozzle protrusion is increased to 60 μm with a limited increase in hole diameter. The radial micronozzle array generated nine individual electrosprays which were characterized using spray current measurements and related to theoretical prediction. Signal enhancement for the higher charge state ions for two peptides showed a substantial signal enhancement compared to conventional emitter technology. PMID:26891920

  19. Ab initio calculation of ionization potential and electron affinity in solid-state organic semiconductors

    NASA Astrophysics Data System (ADS)

    Kang, Youngho; Jeon, Sang Ho; Cho, Youngmi; Han, Seungwu

    2016-01-01

    We investigate the vertical ionization potential (IP) and electron affinity (EA) of organic semiconductors in the solid state that govern the optoelectrical property of organic devices using a fully ab initio way. The present method combines the density functional theory and many-body perturbation theory based on G W approximations. To demonstrate the accuracy of this approach, we carry out calculations on several prototypical organic molecules. Since IP and EA depend on the molecular orientation at the surface, the molecular geometry of the surface is explicitly considered through the slab model. The computed IP and EA are in reasonable and consistent agreements with spectroscopic data on organic surfaces with various molecular arrangements. However, the transport gaps are slightly underestimated in calculations, which can be explained by different screening effects between surface and bulk regions.

  20. Ionization potential of {sup 9}Be calculated including nuclear motion and relativistic corrections

    SciTech Connect

    Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik

    2007-05-15

    Variational calculations employing explicitly correlated Gaussian functions have been performed for the ground states of {sup 9}Be and {sup 9}Be{sup +} including the nuclear motion [i.e., without assuming the Born-Oppenheimer (BO) approximation]. An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed, leading to energies of the two systems noticeably improved over those found in the recent paper of Pachucki and Komasa [Phys. Rev. A 73, 052502 (2006)]. The non-BO wave functions were used to calculate the {alpha}{sup 2} relativistic corrections ({alpha}=e{sup 2}/({Dirac_h}/2{pi})c). With those corrections and the {alpha}{sup 3} and {alpha}{sup 4} corrections taken from Pachucki and Komasa, a new value of the ionization potential (IP) of {sup 9}Be was determined. It agrees very well with the most recent experimental IP.

  1. Role of the ionization potential in nonequilibrium metals driven to absorption saturation

    NASA Astrophysics Data System (ADS)

    Mincigrucci, R.; Bencivenga, F.; Capotondi, F.; Principi, E.; Giangrisostomi, E.; Battistoni, A.; Caputo, M.; Casolari, F.; Gessini, A.; Manfredda, M.; Pedersoli, E.; Masciovecchio, C.

    2015-07-01

    A composite metallic foil (Al/Mg/Al) has been exposed to intense sub-100 fs free electron laser (FEL) pulses and driven to ultrafast massive photoionization. The resulting nonequilibrium state of matter has been monitored through absorption spectroscopy across the L2 ,3 edge of Mg as a function of the FEL fluence. The raw spectroscopic data indicate that at about 100 J /cm2 the main absorption channels of the sample, i.e., Mg (2 p →free ) and oxidized Al (valence→free ), are almost saturated. The spectral behavior of the induced transparency has been interpreted with an analytical approach based on an effective ionization potential of the generated solid-density plasma.

  2. Solar radiation pressure as a mechanism of acceleration of atoms and first ions with low ionization potentials

    NASA Astrophysics Data System (ADS)

    Shestakova, L. I.

    2015-04-01

    Calculated results are presented for solar radiation pressure acting on atoms and first ions. For some of these particles, radiation pressure exceeds the gravitational attraction and can accelerate them to large velocities. A comparison of the results with ionization potentials shows that the maxima of radiation pressure on neutral atoms coincide with the minima of the first ionization potentials (FIPs). This relationship is even more apparent for first ions. The minima of the second ionization potentials (SIPs) coincide with the radiation pressure maxima for a number of ions such as Be II, Mg II, Ca II, and the neighboring elements. Thus, radiation pressure may serve as a possible mechanism of acceleration of pickup ions and energetic neutral atoms (ENA) coming from an inner source (zodiacal dust and sungrazing comets). These atoms and ions, which are not typical of the solar wind, are formed as a result of the disintegration of comets or meteor showers near the Sun and can accelerate and reach the Earth's orbit as part of the solar wind. Doubly ionized atoms have resonance lines in the UV range, where solar radiation pressure has no apparent impact on the particle dynamics; thus, the proposed acceleration mechanism can only be applied to neutral atoms and first ions with low potentials of the subsequent ionization.

  3. Drifting potential humps in ionization zones: The “propeller blades” of high power impulse magnetron sputtering

    SciTech Connect

    Anders, André; Ni, Pavel; Panjan, Matjaž; Franz, Robert; Andersson, Joakim

    2013-09-30

    Ion energy distribution functions measured for high power impulse magnetron sputtering show features, such as a broad peak at several 10 eV with an extended tail, as well as asymmetry with respect to E×B, where E and B are the local electric and magnetic field vectors, respectively. Here it is proposed that those features are due to the formation of a potential hump of several 10 V in each of the traveling ionization zones. Potential hump formation is associated with a negative-positive-negative space charge that naturally forms in ionization zones driven by energetic drifting electrons.

  4. Anomalous abundances of solar energetic particles and coronal gas: Coulomb effects and First Ionization Potential (FIP) ordering

    NASA Technical Reports Server (NTRS)

    Mullan, D. J.

    1985-01-01

    The first ionization potential (FIP) ordering of elemental abundances in solar energetic particles and in the corona which can both be explained Coulomb effects is discussed. Solar energetic particles (SEP) and coronal gas have anomalous abundances relative to the photosphere. The anomalies are similar in both cases: which led to the conclusion that SEP acceleration is not selective, but merely preserves the source abundances. It is argued that SEP acceleration can be selective, because identical selectivity operates to determine the coronal abundances. The abundance anomalies are ordered by first ionization potential (FIP).

  5. New implicitly solvable potential produced by second order shape invariance

    SciTech Connect

    Cannata, F.; Ioffe, M.V.; Kolevatova, E.V.; Nishnianidze, D.N.

    2015-05-15

    The procedure proposed recently by Bougie et al. (2010) to study the general form of shape invariant potentials in one-dimensional Supersymmetric Quantum Mechanics (SUSY QM) is generalized to the case of Higher Order SUSY QM with supercharges of second order in momentum. A new shape invariant potential is constructed by this method. It is singular at the origin, it grows at infinity, and its spectrum depends on the choice of connection conditions in the singular point. The corresponding Schrödinger equation is solved explicitly: the wave functions are constructed analytically, and the energy spectrum is defined implicitly via the transcendental equation which involves Confluent Hypergeometric functions. - Highlights: • New potential with 2nd order irreducible shape invariance was constructed. • The connection conditions at the singularity of potential were obtained. • The explicit expressions for all wave functions were derived. • The implicit equation for the energy spectrum was obtained.

  6. POTENTIAL HYDROCARBON PRODUCING SPECIES OF WESTERN GHATS, TAMIL, NADU, INDIA

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The decline in the world supplies of hydrocarbons has lead to the search for alternate sources of fuel and chemicals. Plant species are potential sources of hydrocarbons. Large-scale screening of plants growing in the Western Ghats, Tamil Nadu, India was conducted to assess the hydrocarbon productio...

  7. Three-step resonant photoionization spectroscopy of Ni and Ge: ionization potential and odd-parity Rydberg levels

    NASA Astrophysics Data System (ADS)

    Kessler, T.; Brück, K.; Baktash, C.; Beene, J. R.; Geppert, Ch; Havener, C. C.; Krause, H. F.; Liu, Y.; Schultz, D. R.; Stracener, D. W.; Vane, C. R.; Wendt, K.

    2007-12-01

    In preparation of a laser ion source, we have investigated multi-step laser ionization via Rydberg and autoionizing states for atomic Ni and Ge using a mass separator with an ion beam energy of 20 keV. For both elements resonant three-step excitation schemes suitable for modern Ti:sapphire laser systems were developed. Rydberg series in the range of principal quantum numbers 20 <= n <= 80 were localized, assigned and quantum numbers were allocated to the individual resonances. Ionization potentials (IP) were extracted from fits of the individual series and quantum defects of individual levels were analysed for confirmation of series assignment. For Ni the ionization potential could be extracted with significantly increased precision compared to literature with a value of EIP (Ni) = 61 619.77(14) cm-1. Also, at least one notable autoionizing state above the first IP was discovered for both elements, and the different ionization schemes via Rydberg or autoionizing states were compared with respect to line shape, ionization efficiency and selectivity.

  8. Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

    SciTech Connect

    Cauet, Emilie L.; Valiev, Marat; Weare, John H.

    2010-05-06

    Calculations of the direct ionization potentials (DIP) of DNA nucleobases in the fully solvated DNA helix are reported. The results show an unexpected large shift of roughly 3.2-3.3 eV compared to the corresponding gas-phase IP values. The DIP shift is nearly the same for all the four DNA bases and appears to vary slowly with the stacking and H-bonding interactions of the nucleobases. We demonstrate that the large shift in the DIP of bases is due to the electric potential around the DNA resulting from the long range solvent structure created by the negative phosphate groups and positive counterions of the DNA helical structure. Thermal fluctuations in the fluid can result in DIP changes of roughly 1ev on a picosecond time scale. The model used in this work is based on a QM/MM approach in which the base (or clusters of bases) are chosen as the QM system and calculated using a high-level quantum chemistry method. The remaining DNA fragment and the species in solution are included in an exact molecular mechanics (MM) model. The expected high accuracy of the QM/MM model is defended in terms of the essentially Columbic nature of the interactions of the solvent (the MM region) with isolated base in the quantum region. For the test anion, Cl-, the QM/MM approach yields the 3.4 eV (gas-phase) to 9.3 eV (aqueous solution) shift of the ionization energy in agreement with experimental values (3.6 and 9.6 eV). The localization of the electronic excitation inside the QM region is supported by current experimental and theoretical evidence indicating that the HOMO of the nucleotide is localized on the base rather than the sugar or the phosphate backbone. Our calculations performed in the native DNA environment support this localization. The QM/MM model presented in this work provides an important simplification to the difficult problem of incorporating a detailed structural model of the physiological conditions into investigations of the electronic processes in DNA.

  9. Ecophysiology of Aspergillus section nigri species potential ochratoxin a producers.

    PubMed

    Astoreca, Andrea L; Magnoli, Carina E; Dalcero, Ana M

    2010-11-01

    After aflatoxins, ochratoxin A (OTA) is the most studied mycotoxin due to the toxicological significance in human and animal diets. OTA presence has been extensively reported worldwide in the last decade in several agricultural products. The main OTA producer in tropical and temperate climates is Aspergillus carbonarius followed by species belonging to A. niger aggregate. Currently, many scientists worldwide have studied the influence of water activity and temperature for growth and biosynthesis of OTA by these species on synthetic media. This article reviews ecophysiological studies of Aspergillus section Nigri strains on synthetic media and natural substrates. The results of these investigations suggest that significant amounts of OTA can be produced in only five days and that the use of different storage practices, such as a(W) and temperature levels below 0.930 and 15 °C, respectively, allow controlling fungal contamination and minimizing the OTA production in several products as peanuts, corn, dried grapes and derived products for human consumption. PMID:22069566

  10. Ecophysiology of Aspergillus Section Nigri Species Potential Ochratoxin A Producers

    PubMed Central

    Astoreca, Andrea L.; Magnoli, Carina E.; Dalcero, Ana M.

    2010-01-01

    After aflatoxins, ochratoxin A (OTA) is the most studied mycotoxin due to the toxicological significance in human and animal diets. OTA presence has been extensively reported worldwide in the last decade in several agricultural products. The main OTA producer in tropical and temperate climates is Aspergillus carbonarius followed by species belonging to A. niger aggregate. Currently, many scientists worldwide have studied the influence of water activity and temperature for growth and biosynthesis of OTA by these species on synthetic media. This article reviews ecophysiological studies of Aspergillus section Nigri strains on synthetic media and natural substrates. The results of these investigations suggest that significant amounts of OTA can be produced in only five days and that the use of different storage practices, such as aW and temperature levels below 0.930 and 15 °C, respectively, allow controlling fungal contamination and minimizing the OTA production in several products as peanuts, corn, dried grapes and derived products for human consumption. PMID:22069566

  11. Methemoglobinemia hemotoxicity of some antimalarial 8-aminoquinoline analogues and their hydroxylated derivatives: density functional theory computation of ionization potentials

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The administration of primaquine (PQ), an essential drug for treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose...

  12. Characterization of Ce SUP 3+-tributyl phosphate coordination complexes produced by fused droplet electrospray ionization with a target capillary

    SciTech Connect

    Gary S. Groenewold; Jean-Jacques Gaumet

    2011-12-01

    Coordination complexes containing Ce(III) and tri-n-butyl phosphate (TBP) in the 1+, 2+ and 3+ charge states were generated using desorption electrospray ionization (DESI) mass spectrometry, in which the analyte solutions were supplied via a target capillary orthogonally situated with respect to the electrospray. Comparison with direct electrospray (ESI) showed that the same coordination complexes were produced in each experiment, and could be described by the general formula [Ce(NO3)m=0-2(TBP)n](3-m)+. This result indicates that DESI has utility for measuring metal speciation for metal ligand solutions where the gas-phase complexes generated by ESI have been correlated with solution speciation. Such an application would be useful for analyses where it is desirable to limit the total amount of metal being handled, or that have solvent systems that are not readily amenable to ESI. Both the direct ESI and DESI mass spectra showed similar trends with respect to the TBP:Ce ratio, viz. high values tend to favor formation of a larger fraction of the 1+ species, and the 2+ and 3+ species become relatively more important as the ratio is decreased. Within individual charge state ion envelopes, lower TBP:Ce ratios produce coordination complexes with fewer ligands, a trend also seen using both approaches. These trends again point toward strong similarity between the direct ESI and DESI analyses of the metal-ligand solutions. The DESI experiments were less sensitive for measuring the coordination complexes compared to the direct ESI experiments, by a factor of 10 - 100 depending on whether minimum detectable concentration or absolute ion abundances were considered. Nevertheless, mid-picomolar quantities of coordination complexes were measured using the target capillary, indicating that sensitivity would be sufficient for measuring species in many industrial separations processes.

  13. Aureocins 4185, bacteriocins produced by Staphylococcus aureus 4185: potential application in food preservation.

    PubMed

    Ceotto, Hilana; Brede, Dag; Salehian, Zhian; Nascimento, Janaína dos Santos; Fagundes, Patricia Carlin; Nes, Ingolf F; Bastos, Maria do Carmo de Freire

    2010-10-01

    In the present study, the bacteriocins produced by Staphylococcus aureus 4185, a strain isolated from bovine mastitis, were purified and partially characterized. After purification by ammonium sulfate precipitation, cation-exchange chromatography, and five runs of high-performance liquid chromatography (HPLC), antimicrobial activity was recovered with 40% and 80% isopropanol, suggesting that more than one antimicrobial peptide, named aureocins 4185, is produced by S. aureus 4185. Mass spectrometry analyses revealed three peptides eluted with 40% isopropanol: peptide A (2,305.3 +/-1.5 Da), peptide B (2,327.3 +/-1.5 Da), and peptide C (3,005.5 +/-1.5 Da), and two peptides eluted with 80% isopropanol: peptide D (6,413.5 +/-1.5 Da) and peptide E (12,834.5 +/-1.5 Da). Although five peptides have been detected, only four small peptide sequences were obtained by matrix-assisted laser desorption/ionization time of flight (MALDI-TOF)/TOF mass spectrometry analyses: SLLEQFTGK (eluted with 40% isopropanol), ALLYDER, NNTSHNLPLGWFNVK, and NNLAQGTFNATK (eluted with 80% isopropanol). The sequences SLLEQFTGK and ALLYDER revealed identity with hypothetical peptides with unknown function. The sequences NNTSHNLPLGWFNVK and NNLAQGTFNATK showed similarity to a segment of a precursor of staphylococcal autolysins. The antimicrobial activity detected in the supernatant of strain 4185 proved to be resistant to heat treatment at 65°C; however, treatment at 80°C abolished completely its antimicrobial properties. The concentrated supernatant containing aureocins 4185 exhibited a strong bacteriolytic activity toward Micrococcus luteus ATCC 4698. Additionally, aureocins 4185 exhibited antagonistic activity against important foodborne pathogens, including Listeria monocytogenes, thus showing a potential application in food preservation. PMID:20618078

  14. Effects of dust-charge fluctuations on the potential of an array of projectiles in a partially ionized dusty plasma

    NASA Astrophysics Data System (ADS)

    Ali, S.; Nasim, M. H.; Murtaza, G.

    2003-11-01

    The expressions for the Debye and the wake potential are derived by incorporating dust-charge fluctuations of a single projectile, as well as of an array of dust grain projectiles, propagating through a partially ionized dusty plasma with a constant velocity. Numerically, the effects of the dust-charge fluctuations and the dust-neutral collisions on the electrostatic potential for a single, three, six and ten projectiles are examined. The dust-charge relaxation rate modifies the shape of the Debye as well as the wake potential. For smaller values of the relaxation rates a potential well is formed instead of Debye potential.

  15. The potential of algae blooms to produce renewable gaseous fuel.

    PubMed

    Allen, E; Browne, J; Hynes, S; Murphy, J D

    2013-11-01

    Ulva lactuca (commonly known as sea letuce) is a green sea weed which dominates Green Tides or algae blooms. Green Tides are caused by excess nitrogen from agriculture and sewage outfalls resulting in eutrophication in shallow estuaries. Samples of U. lactuca were taken from the Argideen estuary in West Cork on two consecutive years. In year 1 a combination of three different processes/pretreatments were carried out on the Ulva. These include washing, wilting and drying. Biomethane potential (BMP) assays were carried out on the samples. Fresh Ulva has a biomethane yield of 183LCH4/kgVS. For dried, washed and macerated Ulva a BMP of 250LCH4/kgVS was achieved. The resource from the estuary in West Cork was shown to be sufficient to provide fuel to 264 cars on a year round basis. Mono-digestion of Ulva may be problematic; the C:N ratio is low and the sulphur content is high. In year 2 co-digestion trials with dairy slurry were carried out. These indicate a potential increase in biomethane output by 17% as compared to mono-digestion of Ulva and slurry. PMID:23850117

  16. Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

    NASA Astrophysics Data System (ADS)

    Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

    The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

  17. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.

    PubMed

    Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa

    2016-02-01

    The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609

  18. Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas

    NASA Astrophysics Data System (ADS)

    Son, Sang-Kil; Thiele, Robert; Jurek, Zoltan; Ziaja, Beata; Santra, Robin

    2014-07-01

    The charged environment within a dense plasma leads to the phenomenon of ionization-potential depression (IPD) for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes occurring within dense plasmas. Several theoretical models have been developed to describe the IPD effect, with frequently discrepant predictions. Only recently, first experiments on IPD in Al plasma have been performed with an x-ray free-electron laser, where their results were found to be in disagreement with the widely used IPD model by Stewart and Pyatt. Another experiment on Al, at the Orion laser, showed disagreement with the model by Ecker and Kröll. This controversy shows a strong need for a rigorous and consistent theoretical approach to calculate the IPD effect. Here, we propose such an approach: a two-step Hartree-Fock-Slater model. With this parameter-free model, we can accurately and efficiently describe the experimental Al data and validate the accuracy of standard IPD models. Our model can be a useful tool for calculating atomic properties within dense plasmas with wide-ranging applications to studies on warm dense matter, shock experiments, planetary science, inertial confinement fusion, and nonequilibrium plasmas created with x-ray free-electron lasers.

  19. Lift producing device exhibiting low drag and reduced ventilation potential and method for producing the same

    NASA Technical Reports Server (NTRS)

    Caldwell, Richard A. (Inventor)

    1991-01-01

    A lift producing device is disclosed which is adapted to be connected to a vehicle to provide lift to the vehicle when the vehicle is moved relative to a first fluid medium having a first density and viscosity and being in contact with a second fluid medium adjacent the vehicle. The second fluid medium has a second fluid density which is different from the first fluid density. The lift producing device comprises opposed first and second major surfaces joined at a longitudinally extending leading edge and at a longitudinally extending trailing edge, with at least a portion of the longitudinally extending leading edge being spaced from the longitudinally extending trailing edge by a predetermined mean chord length. When the vehicle is moved relative to the first fluid medium at a velocity within a range of predetermined velocities, with each of the velocities having a direction inclined from a plane extending through the leading edge and the trailing edge within a predetermined angular range, a region of high pressure is generated in the first fluid medium adjacent the first major surface and a region of low pressure is generated in the first fluid medium adjacent the second major surface. The lift producing device has a cross-sectional shape which will generate a pressure distribution around the device when the vehicle is moved relative to the first fluid medium at a velocity within the range of predetermined velocities such that the first fluid medium exhibits attached laminar flow along the device for a portion of the predetermined mean chord length from the leading edge to the trailing edge and will neither form a laminar separation bubble adjacent the second major surface of the device, nor exhibit turbulent separation adjacent the second major surface for substantially all of the predetermined mean chord length from the leading edge to the trailing edge. The portion along which attached laminar flow is maintained is the longest portion which will still fulfill

  20. Invasive plant species as potential bioenergy producers and carbon contributors.

    SciTech Connect

    Young, S.; Gopalakrishnan, G.; Keshwani, D.

    2011-03-01

    Current cellulosic bioenergy sources in the United States are being investigated in an effort to reduce dependence on foreign oil and the associated risks to national security and climate change (Koh and Ghazoul 2008; Demirbas 2007; Berndes et al. 2003). Multiple sources of renewable plant-based material have been identified and include agricultural and forestry residues, municipal solid waste, industrial waste, and specifically grown bioenergy crops (Demirbas et al. 2009; Gronowska et al. 2009). These sources are most commonly converted to energy through direct burning, conversion to gas, or conversion to ethanol. Annual crops, such as corn (Zea Mays L.) and sorghum grain, can be converted to ethanol through fermentation, while soybean and canola are transformed into fatty acid methyl esters (biodiesel) by reaction with an alcohol (Demirbas 2007). Perennial grasses are one of the more viable sources for bioenergy due to their continuous growth habit, noncrop status, and multiple use products (Lewandowski el al. 2003). In addition, a few perennial grass species have very high water and nutrient use efficiencies producing large quantities of biomass on an annual basis (Dohleman et al. 2009; Grantz and Vu 2009).

  1. Degradation potential and growth of anaerobic bacteria in produced water.

    PubMed

    Vieira, D S; Sérvulo, E F C; Cammarota, M C

    2005-08-01

    The efficiency of an anaerobic biological treatment for the reduction of essential contaminants of produced water from an offshore oilfield was investigated using a microbial consortium enriched with sulphate-reducing bacteria (SRB). Experiments were conducted in a bench bioreactor at 35 degrees C, 250 rpm, with intermittent purges of N2 gas in order to establish anaerobic conditions and to remove the H2S generated. The results showed that pH control effectively influenced the activity of the anaerobic bacteria leading to COD removal of 57%. Meanwhile, pH control was found to have no influence on the removal efficiencies of oil and grease and total phenols. In all experiments, removals of oil and grease and total phenols of 60% and 58-67%, respectively, were obtained after a 15-day process. In studies carried out with biomass reuse the reductions obtained were 61% for oil and grease and 78% for total phenols over the same period. Such results point to the technical feasibility of anaerobic biodegradation for oilfield wastewater treatment. PMID:16128390

  2. The effects of ionization potential depression on the spectra emitted by hot dense aluminium plasmas

    NASA Astrophysics Data System (ADS)

    Preston, Thomas R.; Vinko, Sam M.; Ciricosta, Orlando; Chung, Hyun-Kyung; Lee, Richard W.; Wark, Justin S.

    2013-06-01

    Recent experiments at the Linac Coherent Light Source (LCLS) X-ray Free-Electron-Laser (FEL) have demonstrated that the standard model used for simulating ionization potential depression (IPD) in a plasma (the Stewart-Pyatt (SP) model, J.C. Stewart and K.D. Pyatt Jr., Astrophysical Journal 144 (1966) 1203) considerably underestimates the degree of IPD in a solid density aluminium plasma at temperatures up to 200 eV. In contrast, good agreement with the experimental data was found by use of a modified Ecker-Kröll (mEK) model (G. Ecker and W. Kröll, Physics of Fluids 6 (1963) 62-69). We present here detailed simulations, using the FLYCHK code, of the predicted spectra from hot dense, hydrogenic and helium-like aluminium plasmas ranging in densities from 0.1 to 4 times solid density, and at temperatures up to 1000 eV. Importantly, we find that the greater IPDs predicted by the mEK model result in the loss of the n = 3 states for the hydrogenic ions for all densities above ≈0.8 times solid density, and for the helium-like ions above ≈0.65 solid density. Therefore, we posit that if the mEK model holds at these higher temperatures, the temperature of solid density highly-charged aluminium plasmas cannot be determined by using spectral features associated with the n = 3 principal quantum number, and propose a re-evaluation of previous experimental data where high densities have been inferred from the spectra, and the SP model has been used.

  3. Ionization potentials of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)

    NASA Astrophysics Data System (ADS)

    Wheeler, Steven E.; Schaefer, Henry F.

    2005-05-01

    We present accurate ionization potentials (IPs) for small lithium clusters and hydrogenated lithium clusters (n=1-4), computed using coupled-cluster singles and doubles theory augmented with a perturbative correction for connected triple excitations [CCSD(T)] with the correlation-consistent weighted core-valence quadruple-ζ basis set (cc-pwCVQZ). In some cases the full CCSDT method has been used. Comparison of computed binding energies with experiment for the pure cationic lithium clusters reveals excellent agreement, demonstrating that previous discrepancies between computed and experimentally derived atomization energies for the corresponding neutral clusters are due to the use of an inaccurate experimental IP for Li4. The experimental IP for Li4 falls 0.43eV below our theoretical adiabatic value of 4.74eV, which should be a lower bound to the measured IP. Our recommended zero-point corrected adiabatic IPs for Li, Li2, Li3, Li4, LiH, Li2H, Li3H, and Li4H are 5.39, 5.14, 4.11, 4.74, 7.69, 3.98, 4.69, and 4.05eV, respectively. Zero-point vibrationally corrected CCSD(T) atomization energies per atom for Li2+, Li3+, Li4+, LiH+, Li2H+, Li3H+, and Li4H+ are 0.64, 0.96, 0.90, 0.056, 1.62, 1.40, and 1.40eV, respectively.

  4. No first ionization potential fractionation in the active stars AR Piscium and AY Ceti

    NASA Astrophysics Data System (ADS)

    Sanz-Forcada, J.; Affer, L.; Micela, G.

    2009-10-01

    Context: The comparison of coronal and photospheric abundances in cool stars is an essential question to resolve. In the Sun an enhancement of the elements with low first ionization potential (FIP) is observed in the corona with respect to the photosphere. Stars with high levels of activity seem to show a depletion of elements with low FIP when compared to solar standard values; however, the few cases of active stars in which photospheric values are available for comparison lead to confusing results, and an enlargement of the sample is mandatory for solving this longstanding problem. Aims: We calculate in this paper the photospheric and coronal abundances of two well known active binary systems, AR Psc and AY Cet, to get further insight into the complications of coronal abundances. Methods: Coronal abundances of 9 elements were calculated by means of the reconstruction of a detailed emission measure distribution, using a line-based method that considers the lines from different elements separately. Photospheric abundances of 8 elements were calculated using high-resolution optical spectra of the stars. Results: The results once again show a lack of any FIP-related effect in the coronal abundances of the stars. The presence of metal abundance depletion (MAD) or inverse FIP effects in some stars could stem from a mistaken comparison to solar photospheric values or from a deficient calculation of photospheric abundances in fast-rotating stars. Conclusions: The lack of FIP fractionation seems to confirm that Alfvén waves combined with pondermotive forces are dominant in the corona of active stars. Tables 2 and 3 are only available in electronic form at http://www.aanda.org

  5. Influence of magnetic field strength on potential well in the ionization stage of a double stage Hall thruster

    SciTech Connect

    Yu Daren; Song Maojiang; Liu Hui; Zhang Xu; Li Hong

    2012-07-15

    Similar to a single stage Hall thruster, the magnetic field, which controls electron trajectory and electric field distribution, is the most important factor determining the performance of a double stage Hall thruster. Especially, a potential well, which is helpful to reduce the ion loss on the thruster walls, is shaped in the ionization stage due to the existence of an annular magnetic field topology there. In this paper, the influence of magnetic field strength in the ionization stage on the potential well is researched with both experiments and particle-in-cell simulations. It is found that the depth of potential well increases with the magnetic field strength as a result of enhanced magnetic confinement and lowered electron conductivity. Consequently, the plasma density as well as the ion current entering the acceleration stage increases. However, an excessive magnetic field strength leads to an excess of ion loss on the walls of the acceleration stage. Therefore, there is an appropriate magnetic field strength in the ionization stage that results in a proper potential well and consequently an optimal performance of a double stage Hall thruster.

  6. Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.

    PubMed

    Close, David M; Crespo-Hernández, Carlos E; Gorb, Leonid; Leszczynski, Jerzy

    2008-05-15

    In a recent article we reported calculations of the ionization energy thresholds (IET) of microhydrated thymine (Close; et al. J. Phys. Chem. A, 2006, 110, 7485). Calculations showed a distinct effect of microhydration on the IET's of thymine. The first water molecule was seen to decrease the IET by about 0.1 eV, and the second and third water molecules caused a further decrease of less than 0.1 eV each. These changes in IET calculated for the canonical form of thymine with 1-3 waters of hydration are smaller than the experimental values determined by Kim et al. (J. Phys. Chem. C 1996, 100, 7933). In the present study it has been shown that there is considerable reorientation of the water molecules in microhydrated thymine upon ionization. This leads to the expectation that the experimental ionization energies may therefore represent an adiabatic process. The results presented here show that the changes in experimental ionization energies determined by Kim et al. for microhydrated thymine are in good agreement with the calculated adiabatic ionization energies. PMID:18402430

  7. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

    NASA Astrophysics Data System (ADS)

    Verma, Prakash; Bartlett, Rodney J.

    2016-07-01

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  8. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

    PubMed

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis. PMID:27448875

  9. Measurements of Ionization Cross Sections by Molecular Beam Experiments: Information Content on the Imaginary Part of the Optical Potential.

    PubMed

    Falcinelli, Stefano; Rosi, Marzio; Pirani, Fernando; Stranges, Domenico; Vecchiocattivi, Franco

    2016-07-14

    In this work, we present and analyze in detail new and recent ionization cross section and mass spectrum determinations, collected in the case of He*, Ne*-H2O, -H2S, and -NH3 ionizing collisions. These sets of data, obtained under the same experimental conditions, are relevant to identify differences in the autoionization stereodynamics of the three hydrogenated molecules and on the selective role of the imaginary part of the optical potential. We demonstrate that in these autoionization processes hydrogen and halogen bonds are competing because they are controlling both real and imaginary components of the optical potential that drives the complete reaction dynamics. In particular, we found that both components critically depend on the angular and radial approach between the reagent partners in determining the collision dynamics. PMID:26938026

  10. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

    SciTech Connect

    Krause, Pascal; Schlegel, H. Bernhard

    2014-11-07

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10{sup 14} W/cm{sup 2} to 3.5 × 10{sup 14} W/cm{sup 2}. Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length.

  11. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential.

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2014-11-01

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10(14) W/cm(2) to 3.5 × 10(14) W/cm(2). Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length. PMID:25381499

  12. The Effect of the Residual Ion Potential on the Fully Differential Cross Section of Helium for Ionization by Electron Impact

    SciTech Connect

    Toth, A.; Nagy, L.

    2011-10-03

    We have carried out calculations for the fully differential cross section of the ionization of helium by electron projectiles. In order to study the effect of the residual ion potential, we employed three models, and tested them for the coplanar and perpendicular plane geometry. In spite of the simplicity of our models, the results for the coplanar case are in fair agreement with the available experimental data. The results for the perpendicular geometry need more improvement.

  13. Development and diagnostics of revised ion beam analyzer, ion or laser produced plasmas and X-ray pre-ionizer for gas lasers

    SciTech Connect

    Kasuya, K.; Watanabe, M.; Kamiya, T.; Nishigori, K.; Funatsu, M.; Ido, D.; Ebine, T.; Okayama, H.; Sunami, H.; Wu, C.; Adachi, T.; Hotta, E.; Hattori, T.; Yasuike, K.; Nakai, S.; Miyamoto, S.

    1997-04-15

    A CCD element was tested as an end plate of a Thomson parabola analyzer. This element was directly irradiated by ion beams to produce electric signals associated with the beams. With a pin-hole camera, we also tried to measure the divergence angle of ion beams. Coated thin layers of ion source materials on a quartz plate were back-lighted by an e-beam pumped KrF laser, and the produced plasmas were observed to supply advanced source plasmas for pulsed ion diodes. We built a cryogenic target which was cooled by liquid nitrogen, and the ice-covered target was irradiated by proton beams to measure the concerned ablation processes. Fundamental characteristics of an X-ray source with wire-initiated discharge plasmas for pre-ionization of gas mixtures of our former discharge-pumped KrF laser in place of UV pre-ionization were also investigated.

  14. Ultrafast ionization and fragmentation of molecular silane

    SciTech Connect

    Sayres, Scott G.; Ross, Matt W.; Castleman, A. W. Jr.

    2010-09-15

    The ionization and fragmentation of molecular silane is examined here with laser intensities ranging between 7x10{sup 12} and 1x10{sup 15} W/cm{sup 2} at 624 nm. The ionization potential of silane determined using both multiphoton ionization (MPI) and tunneling ionization (TI) models agrees with the vertical ionization potential of the molecule. In addition, the application of the tunneling ionization model is extended here to the fragments of silane to determine their appearance potentials. MPI values for SiH{sub 3}{sup +}, SiH{sub 2}{sup +}, SiH{sup +}, Si{sup +}, as well as H{sub 2}{sup +} and H{sup +} are consistent with vertical potentials, whereas the TI measurements are found to be in accord with adiabatic potentials. The tunneling appearance potentials observed for the fragments H{sub 2}{sup +} and H{sup +} are lower than reported for other techniques. In fact, the appearance potential measurements for these species resulting from silane are lower than their ionization potentials. The fragmentation rate of silane is determined to be nearly 20 times larger than the ionization rate. The main precursor for producing amorphous silicon (a-Si:H) thin films, SiH{sub 3}{sup +} is the dominant fragmentation product making up roughly a third of the total ion yield, a substantial increase from other techniques.

  15. Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule.

    PubMed

    Kivimäki, A; Sankari, A; Kettunen, J A; Stråhlman, C; Álvarez Ruiz, J; Richter, R

    2015-09-21

    We have studied the production of neutral high-Rydberg (HR) fragments from the CH4 molecule at the C 1s → 3p excitation and at the C 1s ionization threshold. Neutral fragments in HR states were ionized using a pulsed electric field and the resulting ions were mass-analyzed using an ion time-of-flight spectrometer. The atomic fragments C(HR) and H(HR) dominated the spectra, but molecular fragments CH(x)(HR), x = 1-3, and H2(HR) were also observed. The production of HR fragments is attributed to dissociation of CH4(+) and CH4(2+) ions in HR states. Just above the C 1s ionization threshold, such molecular ionic states are created when the C 1s photoelectron is recaptured after single or double Auger decay. Similar HR states may be reached directly following resonant Auger decay at the C 1s → 3p resonance. The energies and geometries of the parent and fragment ions have been calculated in order to gain insight into relevant dissociation pathways. PMID:26395703

  16. Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule

    SciTech Connect

    Kivimäki, A.; Sankari, A.; Kettunen, J. A.; Stråhlman, C.; Álvarez Ruiz, J.; Richter, R.

    2015-09-21

    We have studied the production of neutral high-Rydberg (HR) fragments from the CH{sub 4} molecule at the C 1s → 3p excitation and at the C 1s ionization threshold. Neutral fragments in HR states were ionized using a pulsed electric field and the resulting ions were mass-analyzed using an ion time-of-flight spectrometer. The atomic fragments C(HR) and H(HR) dominated the spectra, but molecular fragments CH{sub x}(HR), x = 1-3, and H{sub 2}(HR) were also observed. The production of HR fragments is attributed to dissociation of CH{sub 4}{sup +} and CH{sub 4}{sup 2+} ions in HR states. Just above the C 1s ionization threshold, such molecular ionic states are created when the C 1s photoelectron is recaptured after single or double Auger decay. Similar HR states may be reached directly following resonant Auger decay at the C 1s → 3p resonance. The energies and geometries of the parent and fragment ions have been calculated in order to gain insight into relevant dissociation pathways.

  17. Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule

    NASA Astrophysics Data System (ADS)

    Kivimäki, A.; Sankari, A.; Kettunen, J. A.; Strâhlman, C.; Álvarez Ruiz, J.; Richter, R.

    2015-09-01

    We have studied the production of neutral high-Rydberg (HR) fragments from the CH4 molecule at the C 1s → 3p excitation and at the C 1s ionization threshold. Neutral fragments in HR states were ionized using a pulsed electric field and the resulting ions were mass-analyzed using an ion time-of-flight spectrometer. The atomic fragments C(HR) and H(HR) dominated the spectra, but molecular fragments CHx(HR), x = 1-3, and H2(HR) were also observed. The production of HR fragments is attributed to dissociation of CH4+ and CH42+ ions in HR states. Just above the C 1s ionization threshold, such molecular ionic states are created when the C 1s photoelectron is recaptured after single or double Auger decay. Similar HR states may be reached directly following resonant Auger decay at the C 1s → 3p resonance. The energies and geometries of the parent and fragment ions have been calculated in order to gain insight into relevant dissociation pathways.

  18. Polynucleotide kinase as a potential target for enhancing cytotoxicity by ionizing radiation and topoisomerase I inhibitors

    PubMed Central

    Bernstein, N. K.; Karimi-Busheri, F.; Rasouli-Nia, A.; Mani, R.; Dianov, G.; Glover, J. N. M.; Weinfeld, M.

    2010-01-01

    The cytotoxicity of many antineoplastic agents is due to their capacity to damage DNA and there is evidence indicating that DNA repair contributes to the cellular resistance to such agents. DNA strand breaks constitute a significant proportion of the lesions generated by a broad range of genotoxic agents, either directly, or during the course of DNA repair. Strand breaks that are caused by many agents including ionizing radiation, topoisomerase I inhibitors, and DNA repair glycosylases such as NEIL1 and NEIL2, often contain 5’-hydroxyl and/or 3’-phosphate termini. These ends must be converted to 5’-phosphate and 3’-hydroxyl termini in order to allow DNA polymerases and ligases to catalyze repair synthesis and strand rejoining. A key enzyme involved in this end-processing is polynucleotide kinase (PNK), which possesses two enzyme activities, a DNA 5’-kinase activity and a 3’-phosphatase activity. PNK participates in the single-strand break repair pathway and the non-homologous end joining pathway for double-strand break repair. RNAi-mediated down-regulation of PNK renders cells more sensitive to ionizing radiation and camptothecin, a topoisomerase I inhibitor. Structural analysis of PNK revealed the protein is composed of three domains, the kinase domain at the C-terminus, the phosphatase domain in the centre and a forkhead associated (FHA) domain at the N-terminus. The FHA domain plays a critical role in the binding of PNK to other DNA repair proteins. Thus each PNK domain may be a suitable target for small molecule inhibition to effectively reduce resistance to ionizing radiation and topoisomerase I inhibitors. PMID:18473721

  19. Neutral resonant ionization in a H- plasma source: Potential of doubly excited **H-

    NASA Astrophysics Data System (ADS)

    Vogel, J. S.

    2016-02-01

    Hydrogen plasmas are optically dense to Lyman-α radiation, maintaining *H(n = 2) neutral atoms that may undergo neutral resonant ionization to **H-. One state, **H-(2p2 3Pe), is thought bound at 9.7 meV with a several nanosecond lifetime while all others are unbound resonances. Collision dynamics of two *H(2s) shows that an ionic pair of (p, **H-) resolves at least three long-standing collision experiments. The doubly excited anion also has a path to the unexcited ion pair whose only physical distinction is that both (p, H-) have energy of 3.7 eV.

  20. Calculations of the ionization potentials of the halogens by the relativistic Hartree-Rock-Dirac method taking account of superposition of configurations

    SciTech Connect

    Tupitsyn, I.I.

    1988-03-01

    The ionization potentials of the halogen group have been calculated. The calculations were carried out using the relativistic Hartree-Fock method taking into account correlation effects. Comparison of theoretical results with experimental data for the elements F, Cl, Br, and I allows an estimation of the accuracy and reliability of the method. The theoretical values of the ionization potential of astatine obtained here may be of definite interest for the chemistry of astatine.

  1. Electric Potential Near The Extraction Region In Negative Ion Sources With Surface Produced Negative Ions

    SciTech Connect

    Fukano, A.; Hatayama, A.

    2011-09-26

    The potential distribution near the extraction region in negative ion sources for the plasma with the surface produced negative ions is studied analytically. The potential is derived analytically by using a plasma-sheath equation, where negative ions produced on the Plasma Grid (PG) surface are considered in addition to positive ions and electrons. A negative potential peak is formed in the sheath region near the PG surface for the case of strong surface production of negative ions or for low energy negative ions. Negative ions are reflected by the negative potential peak near the PG and returned to the PG surface. This reflection mechanism by the negative potential peak possibly becomes a factor in negative ion extraction. It is also indicated that the potential difference between the plasma region and the wall decreases by the surface produced negative ions. This also has the possibility to contribute to the negative ion extraction.

  2. Ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and ionic radii of element Uus (Z = 117) and astatine.

    PubMed

    Chang, Zhiwei; Li, Jiguang; Dong, Chenzhong

    2010-12-30

    Multiconfiguration Dirac-Fock (MCDF) method was employed to calculate the first five ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and radii for the element Uus and its homologue At. Main valence correlation effects were taken into account. The Breit interaction and QED effects were also estimated. The uncertainties of calculated IPs, EAs, and IR for Uus and At were reduced through an extrapolation procedure. The good consistency with available experimental and other theoretical values demonstrates the validity of the present results. These theoretical data therefore can be used to predict some unknown physicochemical properties of element Uus, Astatine, and their compounds. PMID:21141866

  3. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A.

    2014-08-21

    Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in numerous disciplines of science. The Nobel Prize in Chemistry 1996 was awarded jointly to Robert F. Curl Jr., Sir Harold W. Kroto and Richard E. Smalley in recoginition for their discovery of this new carbon allotrope. In this letter we are reporting ionization potential and electron attachment studies on fullerenes (C60 and C70) obtained with novel parallel implementation of the EA-EOM-CCSD and IP-EOM-CCSD methods in NWChem program package.

  4. Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.

    PubMed

    Kuś, Tomasz; Krylov, Anna I

    2011-08-28

    The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. PMID:21895161

  5. Phyllostictines A-D, Oxazatricycloalkenones Produced by Phyllosticta cirsii, A Potential Mycoherbicide for Cirsium arvense Biocontrol

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Phyllosticta cirsii, a fungal pathogen isolated from Cirsium arvense and proposed as biocontrol agent of this noxious perennial weed, produces in liquid cultures different phytotoxic metabolites with potential herbicidal activity. Four new oxazatricycloalkenones, named phyllostictines A-D, were isol...

  6. Grain in weakly ionized plasma in the presence of an external magnetic field: Charging by plasma currents and effective potential

    SciTech Connect

    Momot, A. I.; M.M. Bogolubov Institute for Theoretical Physics, Nat. Acad. Sci. of Ukraine, 14b, Metrologichna Str., Kyiv, 03680

    2013-07-15

    The problem of grain screening is solved numerically for the case of weakly ionized plasma in the presence of an external magnetic field. The plasma dynamics is described within the drift-diffusion approximation under the assumption that the grain absorbs all encountered electrons and ions. We also assume that the plasma current through the grain surface is equal to zero in the stationary state. This condition is used to perform self-consistent calculations of the grain charge. The spatial distribution of the screened grain potential is studied and compared with the analytical estimates. It is shown that at the distances larger than the Debye length such potential has the Coulomb-like asymptotics with the effective charge dependent on the angle between the radius vector and the external magnetic field direction. The numerical solutions show that in the direction parallel to the external magnetic field the effective potential can have nonmonotonic behavior.

  7. Effect of Chromatin Structure on the Extent and Distribution of DNA Double Strand Breaks Produced by Ionizing Radiation; Comparative Study of hESC and Differentiated Cells Lines

    PubMed Central

    Venkatesh, Priyanka; Panyutin, Irina V.; Remeeva, Evgenia; Neumann, Ronald D.; Panyutin, Igor G.

    2016-01-01

    Chromatin structure affects the extent of DNA damage and repair. Thus, it has been shown that heterochromatin is more protective against DNA double strand breaks (DSB) formation by ionizing radiation (IR); and that DNA DSB repair may proceed differently in hetero- and euchromatin regions. Human embryonic stem cells (hESC) have a more open chromatin structure than differentiated cells. Here, we study the effect of chromatin structure in hESC on initial DSB formation and subsequent DSB repair. DSB were scored by comet assay; and DSB repair was assessed by repair foci formation via 53BP1 antibody staining. We found that in hESC, heterochromatin is confined to distinct regions, while in differentiated cells it is distributed more evenly within the nuclei. The same dose of ionizing radiation produced considerably more DSB in hESC than in differentiated derivatives, normal human fibroblasts; and one cancer cell line. At the same time, the number of DNA repair foci were not statistically different among these cells. We showed that in hESC, DNA repair foci localized almost exclusively outside the heterochromatin regions. We also noticed that exposure to ionizing radiation resulted in an increase in heterochromatin marker H3K9me3 in cancer HT1080 cells, and to a lesser extent in IMR90 normal fibroblasts, but not in hESCs. These results demonstrate the importance of chromatin conformation for DNA protection and DNA damage repair; and indicate the difference of these processes in hESC. PMID:26729112

  8. Peculiarities of extracellular potentials produced by deep muscles. Part 2: motor unit potentials.

    PubMed

    Arabadzhiev, T I

    2013-07-01

    The potential fields generated by single fibres far from the sources are non-propagating. This suggests that there should be differences in the features of surface motor unit (MU) potentials (MUPs) detected from deep and superficial muscles. We explored the features using a simulation approach. We have shown that the non-propagating character and similar shapes among surface MUPs recorded over a wide area above deep muscles with monopolar or longitudinal single differential (LSD) electrodes are natural. Contrary to close distances, at large radial distances single differentiation did not emphasize MUP main phase relative weight. The position of the end plate area could be estimated with LSD detections only for MUs with long (123 mm) almost symmetric fibres. With short fibres, the LSD main phase was masked by the outlined terminal phases. This could be misleading in MUP analysis since the terminal phases reflect standing sources. The highly asymmetric fibres could yield peculiar MUP shapes resembling MUPs of two distinct MUs. We have shown that the relative weight of terminal phases at large fibre-electrode distance decreases under abnormal peripheral conditions. However, the changes in membrane depolarization due to fatigue or pathology could be assessed non-invasively also from deep muscles. PMID:23393049

  9. Revisiting The Brightest RV Tauri Star: First Ionization Potential (FIP) Effect in R Sct

    NASA Astrophysics Data System (ADS)

    Yolalan, Gizay; Sahin, Timur

    2016-07-01

    We have derived elemental abundances of the brightest RV Tauri star, R Sct. The abundance analysis of the star is based on high resolution and high quality (S/N>300) echelle spectra, mainly obtained for radial velocity study of a large sample of IRAS like RV Tau sample stars, from the McDonald Observatory (R~48,000). Our analysis is based on optical spectra obtained at only one phase of the variation. The standard 1D LTE analysis provided a fresh determination of the atmospheric parameters: Teff=5000 K, logg=1.05 cgs, and a microturbulence velocity ξ=3.4 km/s and [Fe/H] = -0.33. We report on chemical abundances of 10 neutral and ionized species identified over 4800 - 5600 A wavelength region. In an effort to explain observed deficiency in abundances, possible scenarios including FIP is investigated.

  10. ACUTE SULFOLANE EXPOSURE PRODUCES TEMPERATURE-INDEPENDENT AND DEPENDENT CHANGES IN VISUAL EVOKED POTENTIALS

    EPA Science Inventory

    The report describes the consequences of acute exposure to sulfolane upon the visual system, as measured using flash evoked potential (FEPs) and pattern reversal evoked potentials (PREPs). A single injection of either 1/2 or 1/4, but not 1/8 the i.p. LD50 (1600 mg/kg) produced si...

  11. Calculations of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry

    SciTech Connect

    Crystal, J.; Friesner, R.A.

    2000-03-23

    Ionization potentials (IP) and electron affinities (EA) are calculated for bacteriopheophytin (BPh) and bacteriochlorophyll (BChl) in the photosynthetic reaction center utilizing density functional methods implemented in a parallel version of the JAGUAR electronic structure code. These quantities are studied as a function of basis set size and molecular geometry. The results indicate the necessity of using large basis sets with diffuse functions in order to obtain reliable IP and EA in the gas phase. The relative reduction potentials of BChl and BPh in dimethylformamide solution are also calculated and compared with experimental results. Excellent agreement between theory and experiment is obtained when ligand binding of solvent molecules to the central Mg atom of BNhl is incorporated in the calculations.

  12. IONIZATION CHAMBER

    DOEpatents

    Redman, W.C.; Shonka, F.R.

    1958-02-18

    This patent describes a novel ionization chamber which is well suited to measuring the radioactivity of the various portions of a wire as the wire is moved at a uniform speed, in order to produce the neutron flux traverse pattern of a reactor in which the wire was previously exposed to neutron radiation. The ionization chamber of the present invention is characterized by the construction wherein the wire is passed through a tubular, straight electrode and radiation shielding material is disposed along the wire except at an intermediate, narrow area where the second electrode of the chamber is located.

  13. Oxidation-reduction potentials and ionization states of extracellular peroxidases from the lignin-degrading fungus Phanerochaete chrysosporium.

    PubMed

    Millis, C D; Cai, D Y; Stankovich, M T; Tien, M

    1989-10-17

    The oxidation-reduction potentials of lignin peroxidase isozymes H1, H2, H8, and H10 as well as the Mn-dependent peroxidase isozymes H3 and H4 are reported. The potentiometric titrations involving the ferrous and ferric states of the enzyme had Nernst plots indicating single-electron transfer. The Em7 values of lignin peroxidase isozymes H1, H2, H8, and H10 are -142, -135, -137, and -127 mV versus standard hydrogen electrode, respectively. The Em7 values for the Mn-dependent peroxidase isozymes H3 and H4 are -88 and -93 mV versus standard hydrogen electrode, respectively. The midpoint potential of H1, H8, and H4 remained unchanged in the presence of their respective substrates, veratryl alcohol and Mn(II). The midpoint potential between the ferric and ferrous forms of isozymes H1 and H4 exhibited a pH-dependent change between pH 3.5 and pH 6.5. These results indicate that the reductive half-reaction of the enzymes is the following: ferric peroxidase + le- + H+----ferrous peroxidase. Above pH 6.5, the effect of pH on the midpoint potential is diminished and indicates that an ionization with an apparent pKa equal to approximately 6.6-6.7 occurs in the reduced form of the enzymes. A heme-linked ionization group in the ferrous form of the enzymes was confirmed by studying the effect of pH on the absorption spectra of isozymes H1 and H4. These spectrophotometric pH titration experiments confirmed the electrochemical results indicating pKa values of 6.59 and 6.69 for reduced isozymes H1 and H4, respectively. These results indicate the presence of a heme-linked ionization of an amino acid in the reduced form of the lignin peroxidase isozymes similar to that of other plant peroxidases. PMID:2605198

  14. Potential treatment of inflammatory and proliferative diseases by ultra-low doses of ionizing radiations.

    PubMed

    Sanders, Charles L

    2012-12-01

    Ultra-low doses and dose- rates of ionizing radiation are effective in preventing disease which suggests that they also may be effective in treating disease. Limited experimental and anecdotal evidence indicates that low radiation doses from radon in mines and spas, thorium-bearing monazite sands and enhanced radioactive uranium ore obtained from a natural geological reactor may be useful in treating many inflammatory conditions and proliferative disorders, including cancer. Optimal therapeutic applications were identified via a literature survey as dose-rates ranging from 7 to 11μGy/hr or 28 to 44 times world average background rates. Rocks from an abandoned uranium mine in Utah were considered for therapeutic application and were examined by γ-ray and laser-induced breakdown fluorescence spectroscopy. The rocks showed the presence of transuranics and fission products with a γ-ray energy profile similar to aged spent uranium nuclear fuel (93% dose due to β particles and 7% due to γ rays). Mud packs of pulverized uranium ore rock dust in sealed plastic bags delivering bag surface β,γ dose-rates of 10-450 μGy/h were used with apparent success to treat several inflammatory and proliferative conditions in humans. PMID:23304108

  15. Potential Treatment of Inflammatory and Proliferative Diseases by Ultra-Low Doses of Ionizing Radiations

    PubMed Central

    Sanders, Charles L.

    2012-01-01

    Ultra-low doses and dose- rates of ionizing radiation are effective in preventing disease which suggests that they also may be effective in treating disease. Limited experimental and anecdotal evidence indicates that low radiation doses from radon in mines and spas, thorium-bearing monazite sands and enhanced radioactive uranium ore obtained from a natural geological reactor may be useful in treating many inflammatory conditions and proliferative disorders, including cancer. Optimal therapeutic applications were identified via a literature survey as dose-rates ranging from 7 to 11μGy/hr or 28 to 44 times world average background rates. Rocks from an abandoned uranium mine in Utah were considered for therapeutic application and were examined by γ-ray and laser-induced breakdown fluorescence spectroscopy. The rocks showed the presence of transuranics and fission products with a γ-ray energy profile similar to aged spent uranium nuclear fuel (93% dose due to β particles and 7% due to γ rays). Mud packs of pulverized uranium ore rock dust in sealed plastic bags delivering bag surface β,γ dose-rates of 10–450 μGy/h were used with apparent success to treat several inflammatory and proliferative conditions in humans. PMID:23304108

  16. Boosting the Detection Potential of Liquid Chromatography-Electron Ionization Mass Spectrometry Using a Ceramic Coated Ion Source.

    PubMed

    Magrini, Laura; Famiglini, Giorgio; Palma, Pierangela; Termopoli, Veronica; Cappiello, Achille

    2016-01-01

    Detection of target and non-target substances and their characterization in complex samples is a challenging task. Here we demonstrate that coating the electron ionization (EI) ion source of an LC-MS system with a sol-gel ceramic film can drastically improve the detection of high-molecular weight and high-boiling analytes. A new ion source coated with a ceramic material was developed and tested with a mixture of polycyclic aromatic hydrocarbons (PAH) with an increasing number of rings. Comparison of the results obtained with those for an uncoated stainless steel (SS) ion source shows a dramatic improvement in the MS signals, with a nearly 40-fold increase of the signal-to-noise ratio. We also demonstrate the ability of the new system to produce excellent chromatographic profiles for hard-to-detect hormones. PMID:26350384

  17. Boosting the Detection Potential of Liquid Chromatography-Electron Ionization Mass Spectrometry Using a Ceramic Coated Ion Source

    NASA Astrophysics Data System (ADS)

    Magrini, Laura; Famiglini, Giorgio; Palma, Pierangela; Termopoli, Veronica; Cappiello, Achille

    2016-01-01

    Detection of target and non-target substances and their characterization in complex samples is a challenging task. Here we demonstrate that coating the electron ionization (EI) ion source of an LC-MS system with a sol-gel ceramic film can drastically improve the detection of high-molecular weight and high-boiling analytes. A new ion source coated with a ceramic material was developed and tested with a mixture of polycyclic aromatic hydrocarbons (PAH) with an increasing number of rings. Comparison of the results obtained with those for an uncoated stainless steel (SS) ion source shows a dramatic improvement in the MS signals, with a nearly 40-fold increase of the signal-to-noise ratio. We also demonstrate the ability of the new system to produce excellent chromatographic profiles for hard-to-detect hormones.

  18. POTENTIAL HUMAN STUDY POPULATIONS FOR NON-IONIZING (RADIO FREQUENCY) RADIATION HEALTH EFFECTS

    EPA Science Inventory

    This research project was initiated to identify potential human populations for future epidemiological studies of the health effects of radio frequency radiation. Through a literature search and contacts with various groups and organizations, numerous occupations and applications...

  19. Increasing the efficiency of CO/sub 2/ transverse electric atmospheric lasers by use of low ionization potential additives

    SciTech Connect

    Cruz, C.H.B.; Fragnito, H.L.

    1981-02-01

    A method for increasing the efficiency of conventional CO/sub 2/ transverse electric atmospheric lasers is presented. We take advantage of the fact that by strongly doping the usual CO/sub 2/:N/sub 2/:He gas mixture with a low ionization potential additive, the plasma sustaining field can be suitably reduced to attain a value optimum for the excitation of the upper laser level of CO/sub 2/. We observed field reductions to as little as 20% of the reported value for the nondoped mixture. This permitted us to increase the CO/sub 2/ excitation efficiency by a factor of 2. We also observed that the laser operating efficiency was increased by reducing the helium concentration in the gas mixture.

  20. Non-Targeted Effects Induced by Ionizing Radiation: Mechanisms and Potential Impact on Radiation Induced Health Effects

    SciTech Connect

    Morgan, William F.; Sowa, Marianne B.

    2015-01-01

    Not-targeted effects represent a paradigm shift from the "DNA centric" view that ionizing radiation only elicits biological effects and subsequent health consequences as a result of an energy deposition event in the cell nucleus. While this is likely true at higher radiation doses (> 1Gy), at low doses (< 100mGy) non-targeted effects associated with radiation exposure might play a significant role. Here definitions of non-targeted effects are presented, the potential mechanisms for the communication of signals and signaling networks from irradiated cells/tissues are proposed, and the various effects of this intra- and intercellular signaling are described. We conclude with speculation on how these observations might lead to and impact long-term human health outcomes.

  1. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

    PubMed

    Su, Neil Qiang; Xu, Xin

    2016-05-10

    Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers. PMID:27010405

  2. An ab initio study of the ionization potentials and f-f spectroscopy of europium atoms and ions.

    SciTech Connect

    Naleway, C.; Seth, M.; Shepard, R.; Wagner, A. F.; Tilson, J. L.; Ermler, W. C.; Brozell, S. R.; Stevens Inst. of Tech.; Ohio State Univ.

    2002-04-01

    The first three ionization potentials of europium and the f-f spectroscopy of the two lowest multiplets of Eu+3 have been calculated using ab initio spin-orbit configuration interaction techniques. To accomplish this, a new averaged relativistic effective core potential has been developed which leaves only the 5s, 5p, and 4f in the valence space. A series of configuration interaction calculations were carried out up through single and partial double excitations with a double-zeta quality basis set. The computed ionization values have an absolute error of about 0.1 eV from the experimental values. The computed f-f spectroscopy for the lowest {sup 7}F multiplet of Eu{sup +3} has a RMS error with experiment of about 100 cm-1. The computed f-f spectroscopy for the first excited {sup 5}D multiplet has a higher RMS error of about 350 cm{sup -1}. The computed center of gravity separation between the {sup 5}D-{sup 7}F multiplet is underestimated by 750 cm{sup -1}. Comparisons between non-spin-orbit and spin-orbit configuration interaction calculations for the separations of the centers of gravity of multiplets are very favorable up through single and double excitations with differences of a tenth of an eV or less. The spin-orbit configuration interaction calculations are among the largest ever performed for lanthanides, with expansion lengths in excess of 1.9 million double-group-adapted functions. The calculations were achieved by application of a new parallel spin-orbit configuration interaction component in the COLUMBUS Program System.

  3. Direct Delta-MBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

    SciTech Connect

    Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. Vincent

    2013-01-01

    A direct method (D-Delta-MBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The Delta-MBPT(2) method is defined as the correlated extension of the Delta-HF method. Energy differences are obtained by integrating the energy derivative with respect to occupation numbers over the appropriate parameter range. This is made possible by writing the second-order energy as a function of the occupation numbers. Relaxation effects are fully included at the SCF level. This is in contrast to linear response theory, which makes the D-Delta-MBPT(2) applicable not only to single excited but also higher excited states. We show the relationship of the D-Delta-MBPT(2) method for IPs and EAs to a second-order approximation of the effective Fock-space coupled-cluster Hamiltonian and a second-order electron propagator method. We also discuss the connection between the D-Delta-MBPT(2) method for excitation energies and the CIS-MP2 method. Finally, as a proof of principle, we apply our method to calculate ionization potentials and excitation energies of some small molecules. For IPs, the Delta-MBPT(2) results compare well to the second-order solution of the Dyson equation. For excitation energies, the deviation from EOM-CCSD increases when correlation becomes more important. When using the numerical integration technique, we encounter difficulties that prevented us from reaching the Delta-MBPT(2) values. Most importantly, relaxation beyond the Hartree Fock level is significant and needs to be included in future research.

  4. Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials.

    PubMed

    Ding, Yuanqing; Liu, Haining; Tekwani, Babu L; Nanayakkara, N P Dhammika; Khan, Ikhlas A; Walker, Larry A; Doerksen, Robert J

    2016-07-18

    The administration of primaquine (PQ), an essential drug for the treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose an electron) of the metabolites generated by antimalarial 8-aminoquinoline (8-AQ) drugs like PQ has been believed to be correlated in part to this methemoglobinemia hemotoxicity: the lower the IP of an 8-AQ derivative, the higher the concentration of methemoglobin generated. In this work, demethoxylated primaquine (AQ02) was employed as a model, by intensive computation at the B3LYP-SCRF(PCM)/6-311++G**//B3LYP/6-31G** level in water, to study the effects of hydroxylation at various positions on the ionization potential. Compared to the parent AQ02, the IPs of AQ02's metabolites hydroxylated at N1', C5, and C7 were lower by 61, 30, and 19 kJ/mol, respectively, while differences in the IP relative to PQ were small for hydroxylation at all other positions. The C6 position, at which the IP of the hydroxylated metabolite was greater than that of AQ02, by 2 kJ/mol, was found to be unique. Several literature and proposed 8-AQ analogues were studied to evaluate substituent effects on their potential to generate methemoglobin, with the finding that hydroxylations at N1' and C5 contribute the most to the potential hemotoxicity of PQ-based antimalarials, whereas hydroxylation at C7 has little effect. Phenoxylation at C5 in PQ-based 8-AQs can block the hydroxylation at C5 and reduce the potential for methemoglobin generation, while -CF3 and chlorines attached to the phenolic ring can further reduce the risk. The H-shift at N1' during the cationization of hydroxylated metabolites of 8-AQs sharply decreased their IPs, but this effect can be significantly reduced by the introduction of an electron-withdrawing group to the quinoline core. The results and this approach may be

  5. Ionization potentials of transparent conductive indium tin oxide films covered with a single layer of fluorine-doped tin oxide nanoparticles grown by spray pyrolysis deposition

    SciTech Connect

    Fukano, Tatsuo; Motohiro, Tomoyoshi; Ida, Takashi; Hashizume, Hiroo

    2005-04-15

    Indium tin oxide (ITO) films deposited with single layers of monodispersive fluorine-doped tin oxide (FTO) nanoparticles of several nanometers in size were grown on glass substrates by intermittent spray pyrolysis deposition using conventional atomizers. These films have significantly higher ionization potentials than the bare ITO and FTO films grown using the same technique. The ITO films covered with FTO particles of 7 nm in average size show an ionization potential of 5.01 eV, as compared with {approx}4.76 and {approx}4.64 eV in ITO and FTO films, respectively, which decreases as the FTO particle size increases. The ionization potentials are practically invariant against oxidation and reduction treatments, promising a wide application of the films to transparent conducting oxide electrodes in organic electroluminescent devices and light-emitting devices of high efficiencies.

  6. Ionization potentials of transparent conductive indium tin oxide films covered with a single layer of fluorine-doped tin oxide nanoparticles grown by spray pyrolysis deposition

    NASA Astrophysics Data System (ADS)

    Fukano, Tatsuo; Motohiro, Tomoyoshi; Ida, Takashi; Hashizume, Hiroo

    2005-04-01

    Indium tin oxide (ITO) films deposited with single layers of monodispersive fluorine-doped tin oxide (FTO) nanoparticles of several nanometers in size were grown on glass substrates by intermittent spray pyrolysis deposition using conventional atomizers. These films have significantly higher ionization potentials than the bare ITO and FTO films grown using the same technique. The ITO films covered with FTO particles of 7nm in average size show an ionization potential of 5.01eV, as compared with ˜4.76 and ˜4.64eV in ITO and FTO films, respectively, which decreases as the FTO particle size increases. The ionization potentials are practically invariant against oxidation and reduction treatments, promising a wide application of the films to transparent conducting oxide electrodes in organic electroluminescent devices and light-emitting devices of high efficiencies.

  7. Genome Sequence of Pichia kudriavzevii M12, a Potential Producer of Bioethanol and Phytase

    PubMed Central

    Gan, Han Ming; Ling, How Lie; Rashid, Noor Aini Abdul

    2012-01-01

    A draft genome sequence of Pichia kudriavzevii M12 is presented here. The genome reveals the presence of genes encoding enzymes involved in xylose utilization and the pentose phosphate pathway for bioethanol production. Strain M12 is also a potential producer of phytases, enzymes useful in food processing and agriculture. PMID:23027839

  8. Draft Genome Sequence of Acetobacterium bakii DSM 8239, a Potential Psychrophilic Chemical Producer through Syngas Fermentation

    PubMed Central

    Hwang, Soonkyu; Song, Yoseb

    2015-01-01

    Acetobacterium bakii DSM 8239 is an anaerobic, psychrophilic, and chemolithoautotrophic bacterium that is a potential platform for producing commodity chemicals from syngas fermentation. We report here the draft genome sequence of A. bakii DSM 8239 (4.14 Mb) to elucidate its physiological and metabolic properties related to syngas fermentation. PMID:26404601

  9. Draft Genome Sequences of Clostridium Strains Native to Colombia with the Potential To Produce Solvents

    PubMed Central

    Rosas-Morales, Juan Pablo; Perez-Mancilla, Ximena; López-Kleine, Liliana

    2015-01-01

    Genomes from four Clostridium sp. strains considered to be mesophilic anaerobic bacteria, isolated from crop soil in Colombia, with a strong potential to produce alcohols like 1,3-propanediol, were analyzed. We present the draft genome of these strains, which will be useful for developing genetic engineering strategies. PMID:25999575

  10. Draft genome sequences of clostridium strains native to Colombia with the potential to produce solvents.

    PubMed

    Rosas-Morales, Juan Pablo; Perez-Mancilla, Ximena; López-Kleine, Liliana; Montoya Castaño, Dolly; Riaño-Pachón, Diego Mauricio

    2015-01-01

    Genomes from four Clostridium sp. strains considered to be mesophilic anaerobic bacteria, isolated from crop soil in Colombia, with a strong potential to produce alcohols like 1,3-propanediol, were analyzed. We present the draft genome of these strains, which will be useful for developing genetic engineering strategies. PMID:25999575

  11. A proposed technique for creation and detection of hot electron ionization and gain effects in a laser-produced tin plasma

    NASA Astrophysics Data System (ADS)

    Apruzese, J. P.; Davis, J.

    1984-07-01

    It has recently been demonstrated that suprathermal electrons, while deleterious to laser fusion, may have significant and beneficial effects in plasma ionization and promoting population inversions in neon-like ions. This report considers experimental demonstration of these effects. Using linearly focused and aligned beams, a series of shots with planar in tin targets (Z=50) is proposed. At irradiances of approx. = 1-4 X 10 to the 14th power W 1/cm, both the energies and numbers of hot electrons produced by a 1.05 micron laser beam should be appropriate for substantial enhancement of gain in the 3s-3p transition of neon-like tin at 118.2A. If possible a quiescent plasma should be prepared with a 0.35 micron beam, which would be followed by a 1.05 micron pulse to create a burst of hot electrons at 4-5 keV to pump the upper leasing state.

  12. Density and x-ray emission profile relationships in highly ionized high-Z laser-produced plasmas

    SciTech Connect

    Yoshida, Kensuke; Fujioka, Shinsuke Ugomori, Teruyuki; Tanaka, Nozomi; Azechi, Hiroshi; Nishimura, Hiroaki; Higashiguchi, Takeshi Kawasaki, Masato; Suzuki, Yuhei; Suzuki, Chihiro; Tomita, Kentaro; Hirose, Ryoichi; Ejima, Takeo; Ohashi, Hayato; Nishikino, Masaharu; Sunahara, Atsushi; Li, Bowen; Dunne, Padraig; O'Sullivan, Gerry; Yanagida, Tatsuya

    2015-03-23

    We present a benchmark measurement of the electron density profile in the region where the electron density is 10{sup 19 }cm{sup –3} and where the bulk of extreme ultraviolet (EUV) emission occurs from isotropically expanding spherical high-Z gadolinium plasmas. It was found that, due to opacity effects, the observed EUV emission is mostly produced from an underdense region. We have analyzed time-resolved emission spectra with the aid of atomic structure calculations and find the multiple ion charge states around 18+ during the laser pulse irradiation.

  13. Spatially Resolved Plant Metabolomics: Some Potentials and Limitations of Laser-Ablation Electrospray Ionization Mass Spectrometry Metabolite Imaging1[OPEN

    PubMed Central

    Etalo, Desalegn W.; De Vos, Ric C.H.; Joosten, Matthieu H.A.J.; Hall, Robert D.

    2015-01-01

    Laser-ablation electrospray ionization (LAESI)-mass spectrometry imaging has been applied to contrasting plant organs to assess its potential as a procedure for performing in vivo metabolomics in plants. In a proof-of-concept experiment, purple/white segmented Phalaenopsis spp. petals were first analyzed using standard liquid chromatography-mass spectrometry analyses of separate extracts made specifically from the purple and white regions. Discriminatory compounds were defined and putatively annotated. LAESI analyses were then performed on living tissues, and these metabolites were then relocalized within the LAESI-generated data sets of similar tissues. Maps were made to illustrate their locations across the petals. Results revealed that, as expected, anthocyanins always mapped to the purple regions. Certain other (nonvisible) polyphenols were observed to colocalize with the anthocyanins, whereas others were found specifically within the white tissues. In a contrasting example, control and Cladosporium fulvum-infected tomato (Solanum lycopersicum) leaves were subjected to the same procedures, and it could be observed that the alkaloid tomatine has clear heterogeneous distribution across the tomato leaf lamina. Furthermore, LAESI analyses revealed perturbations in alkaloid content following pathogen infection. These results show the clear potential of LAESI-based imaging approaches as a convenient and rapid way to perform metabolomics analyses on living tissues. However, a range of limitations and factors have also been identified that must be taken into consideration when interpreting LAESI-derived data. Such aspects deserve further evaluation before this approach can be applied in a routine manner. PMID:26392264

  14. Low dose ionizing radiation produces too few reactive oxygen species to directly affect antioxidant concentrations in cells.

    PubMed

    Smith, J T; Willey, N J; Hancock, J T

    2012-08-23

    It has been hypothesized that radiation-induced oxidative stress is the mechanism for a wide range of negative impacts on biota living in radioactively contaminated areas around Chernobyl. The present study tests this hypothesis mechanistically, for the first time, by modelling the impacts of radiolysis products within the cell resulting from radiations (low linear energy transfer β and γ), and dose rates appropriate to current contamination types and densities in the Chernobyl exclusion zone and at Fukushima. At 417 µGy h(-1) (illustrative of the most contaminated areas at Chernobyl), generation of radiolysis products did not significantly impact cellular concentrations of reactive oxygen species, or cellular redox potential. This study does not support the hypothesis that direct oxidizing stress is a mechanism for damage to organisms exposed to chronic radiation at dose rates typical of contaminated environments. PMID:22496076

  15. Oil and gas technology transfer activities and potential in eight major producing states. Volume 1

    SciTech Connect

    Not Available

    1993-07-01

    In 1990, the Interstate Oil and Gas Compact Commission (the Compact) performed a study that identified the structure and deficiencies of the system by which oil and gas producers receive information about the potential of new technologies and communicate their problems and technology needs back to the research community. The conclusions of that work were that major integrated companies have significantly more and better sources of technology information than independent producers. The majors also have significantly better mechanisms for communicating problems to the research and development (R&D) community. As a consequence, the Compact recommended analyzing potential mechanisms to improve technology transfer channels for independents and to accelerate independents acceptance and use of existing and emerging technologies. Building on this work, the Compact, with a grant from the US Department Energy, has reviewed specific technology transfer organizations in each of eight major oil producing states to identify specific R&D and technology transfer organizations, characterize their existing activities, and identify potential future activities that could be performed to enhance technology transfer to oil and gas producers. The profiles were developed based on information received from organizations,follow-up interviews, site visit and conversations, and participation in their sponsored technology transfer activities. The results of this effort are reported in this volume. In addition, the Compact has also developed a framework for the development of evaluation methodologies to determine the effectiveness of technology transfer programs in performing their intended functions and in achieving desired impacts impacts in the producing community. The results of that work are provided in a separate volume.

  16. Evaluation of humic fractions potential to produce bio-oil through catalytic hydroliquefaction.

    PubMed

    Lemée, L; Pinard, L; Beauchet, R; Kpogbemabou, D

    2013-12-01

    Humic substances were extracted from biodegraded lignocellulosic biomass (LCBb) and submitted to catalytic hydroliquefaction. The resulting bio-oils were compared with those of the initial biomass. Compared to fulvic and humic acids, humin presented a high conversion rate (74 wt.%) and the highest amount of liquid fraction (66 wt.%). Moreover it represented 78% of LCBb. Humin produced 43 wt.% of crude oil and 33 wt.% of hexane soluble fraction containing hydrocarbons which is a higher yield than those from other humic substances as well as from the initial biomass. Hydrocarbons were mainly aromatics, but humin produces the highest amount of aliphatics. Considering the quantity, the quality and the molecular composition of the humic fractions, a classification of the potential of the latter to produce fuel using hydroliquefaction process can be assess: Hu>AF>AH. The higher heating value (HHV) and oxygen content of HSF from humin were fully compatible with biofuel characteristics. PMID:24140851

  17. Biologic Potential of Calcium Phosphate Biopowders Produced via Decomposition Combustion Synthesis

    PubMed Central

    Vollmer, N.; King, K.B.; Ayers, R.

    2015-01-01

    The aim of this research was to evaluate the biologic potential of calcium phosphate (CaP) biopowders produced with a novel reaction synthesis system. Decomposition combustion synthesis (DCS) is a modified combustion synthesis method capable of producing CaP powders for use in bone tissue engineering applications. During DCS, the stoichiometric ratio of reactant salt to fuel was adjusted to alter product chemistry and morphology. In vitro testing methods were utilized to determine the effects of controlling product composition on cytotoxicity, proliferation, biocompatibility and biomineralization. In vitro, human fetal osteoblasts (ATCC, CRL-11372) cultured with CaP powder displayed a flattened morphology, and uniformly encompassed the CaP particulates. Matrix vesicles containing calcium and phosphorous budded from the osteoblast cells. CaP powders produced via DCS are a source of biologically active, synthetic, bone graft substitute materials PMID:26034341

  18. Role of H2O2 in RET/PTC1 chromosomal rearrangement produced by ionizing radiation in human thyroid cells.

    PubMed

    Ameziane-El-Hassani, Rabii; Boufraqech, Myriem; Lagente-Chevallier, Odile; Weyemi, Urbain; Talbot, Monique; Métivier, Didier; Courtin, Françoise; Bidart, Jean-Michel; El Mzibri, Mohammed; Schlumberger, Martin; Dupuy, Corinne

    2010-05-15

    During childhood, the thyroid gland is one of the most sensitive organs to the carcinogenetic effects of ionizing radiation that may lead to papillary thyroid carcinoma (PTC) associated with RET/PTC oncogene rearrangement. Exposure to ionizing radiation induces a transient "oxidative burst" through radiolysis of water, which can cause DNA damage and mediates part of the radiation effects. H(2)O(2) is a potent DNA-damaging agent that induces DNA double-strand breaks, and consequently, chromosomal aberrations. Irradiation by 5 Gy X-ray increased extracellular H(2)O(2). Therefore, we investigated the implication of H(2)O(2) in the generation of RET/PTC1 rearrangement after X-ray exposure. We developed a highly specific and sensitive nested reverse transcription-PCR method. By using the human thyroid cell line HTori-3, previously found to produce RET/PTC1 after gamma-irradiation, we showed that H(2)O(2), generated during a 5 Gy X-ray irradiation, causes DNA double-strand breaks and contributes to RET/PTC1 formation. Pretreatment of cells with catalase, a scavenger of H(2)O(2), significantly decreased RET/PTC1 rearrangement formation. Finally, RET/PTC chromosomal rearrangement was detected in HTori-3.1 cells after exposure of cells to H(2)O(2) (25 micromol/L), at a dose that did not affect the cell viability. This study shows for the first time that H(2)O(2) is able to cause RET/PTC1 rearrangement in thyroid cells and consequently highlights that oxidative stress could be responsible for the occurrence of RET/PTC1 rearrangement found in thyroid lesions even in the absence of radiation exposure. PMID:20424115

  19. Evaluation of Acid Producing Potential of Road-cut Rock Slopes

    NASA Astrophysics Data System (ADS)

    Min, K.; Han, D.

    2006-12-01

    Acid rock drainage (ARD) developed as a result of road construction represents a number of technical, environmental, and social problems. Engineering impacts from ARD, the product of atmospheric oxidation of rock-forming sulfide minerals, including degradation of surface water quality, disintegration of construction materials, and structural damage of buildings, have been documented widely around the world. To characterize the ARD and to evaluate acid producing potential of road-cut rocks, samples of rocks and water were collected from two road-cut sites of shale to phyllite showing such visual indicators of ARD as orange iron precipitates along streambed and rocks. Acid Base Accounting (ABA) test, the most commonly applied static test to evaluate the potential acidity, and X-ray diffraction (XRD) analysis were performed for fifteen rock samples. In terms of NAPP (Net Acid Producing Potential) and NAGpH (pH of Net Acid Generation), seven, four, and four rock samples were classified into a PAF (potentially acid forming) group, a NAF (non-acid forming) group, and an uncertain group, respectively. Water samples with low pH of 4.4, low DO (dissolved oxygen), and high contents of heavy metals and sulfate ion showed the generation of ARD in the studied area, which confirmed the applicability of ABA test to prediction of ARD in road-cut rock slopes. Evaluation of acid producing potential of earth materials should be an essential step in the pre-design stage of construction works especially in the vicinity of mining areas.

  20. Polycyclic aromatic hydrocarbon reaction rates with peroxy-acid treatment: prediction of reactivity using local ionization potential.

    PubMed

    Shoulder, J M; Alderman, N S; Breneman, C M; Nyman, M C

    2013-08-01

    Property-Encoded Surface Translator (PEST) descriptors were found to be correlated with the degradation rates of polycyclic aromatic hydrocarbons (PAHs) by the peroxy-acid process. Reaction rate constants (k) in hr(-1) for nine PAHs (acenaphthene, anthracene, benzo[a]pyrene, benzo[k]fluoranthene, fluoranthene, fluorene, naphthalene, phenanthrene, and pyrene) were determined by a peroxy-acid treatment method that utilized acetic acid, hydrogen peroxide, and a sulphuric acid catalyst to degrade the polyaromatic structures. Molecular properties of the selected nine PAHs were derived from structures optimized at B3LYP/6-31G(d) and HF/6-31G(d) levels of theory. Properties of adiabatic and vertical ionization potential (IP), highest occupied molecular orbitals (HOMO), HOMO/lowest unoccupied molecular orbital (LUMO) gap energies and HOMO/singly occupied molecular orbital (SOMO) gap energies were not correlated with rates of peroxy-acid reaction. PEST descriptors were calculated from B3LYP/6-31G(d) optimized structures and found to have significant levels of correlation with k. PIP Min described the minimum local IP on the surface of the molecule and was found to be related to k. PEST technology appears to be an accurate method in predicting reactivity and could prove to be a valuable asset in building treatment models and in remediation design for PAHs and other organic contaminants in the environment. PMID:23734862

  1. Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential.

    PubMed

    Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav

    2016-08-21

    The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximations in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations. PMID:27544090

  2. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

    PubMed Central

    Rooman, Marianne; Wintjens, René

    2013-01-01

    DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1–10 bases or 1–8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5′-end for single-stranded Gua-stacks and toward the 3′-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

  3. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.

    PubMed

    Rooman, Marianne; Wintjens, René

    2014-04-01

    DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1-10 bases or 1-8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5'-end for single-stranded Gua-stacks and toward the 3'-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

  4. Chlorella zofingiensis as an Alternative Microalgal Producer of Astaxanthin: Biology and Industrial Potential

    PubMed Central

    Liu, Jin; Sun, Zheng; Gerken, Henri; Liu, Zheng; Jiang, Yue; Chen, Feng

    2014-01-01

    Astaxanthin (3,3′-dihydroxy-β,β-carotene-4,4′-dione), a high-value ketocarotenoid with a broad range of applications in food, feed, nutraceutical, and pharmaceutical industries, has been gaining great attention from science and the public in recent years. The green microalgae Haematococcus pluvialis and Chlorella zofingiensis represent the most promising producers of natural astaxanthin. Although H. pluvialis possesses the highest intracellular astaxanthin content and is now believed to be a good producer of astaxanthin, it has intrinsic shortcomings such as slow growth rate, low biomass yield, and a high light requirement. In contrast, C. zofingiensis grows fast phototrophically, heterotrophically and mixtrophically, is easy to be cultured and scaled up both indoors and outdoors, and can achieve ultrahigh cell densities. These robust biotechnological traits provide C. zofingiensis with high potential to be a better organism than H. pluvialis for mass astaxanthin production. This review aims to provide an overview of the biology and industrial potential of C. zofingiensis as an alternative astaxanthin producer. The path forward for further expansion of the astaxanthin production from C. zofingiensis with respect to both challenges and opportunities is also discussed. PMID:24918452

  5. Chlorella zofingiensis as an alternative microalgal producer of astaxanthin: biology and industrial potential.

    PubMed

    Liu, Jin; Sun, Zheng; Gerken, Henri; Liu, Zheng; Jiang, Yue; Chen, Feng

    2014-06-01

    Astaxanthin (3,3'-dihydroxy-β,β-carotene-4,4'-dione), a high-value ketocarotenoid with a broad range of applications in food, feed, nutraceutical, and pharmaceutical industries, has been gaining great attention from science and the public in recent years. The green microalgae Haematococcus pluvialis and Chlorella zofingiensis represent the most promising producers of natural astaxanthin. Although H. pluvialis possesses the highest intracellular astaxanthin content and is now believed to be a good producer of astaxanthin, it has intrinsic shortcomings such as slow growth rate, low biomass yield, and a high light requirement. In contrast, C. zofingiensis grows fast phototrophically, heterotrophically and mixtrophically, is easy to be cultured and scaled up both indoors and outdoors, and can achieve ultrahigh cell densities. These robust biotechnological traits provide C. zofingiensis with high potential to be a better organism than H. pluvialis for mass astaxanthin production. This review aims to provide an overview of the biology and industrial potential of C. zofingiensis as an alternative astaxanthin producer. The path forward for further expansion of the astaxanthin production from C. zofingiensis with respect to both challenges and opportunities is also discussed. PMID:24918452

  6. Field Validation of Toxicity Tests to Evaluate the Potential for Beneficial Use of Produced Water

    SciTech Connect

    Joseph Bidwell; Jonathan Fisher; Naomi Cooper

    2008-03-31

    This study investigated potential biological effects of produced water contamination derived from occasional surface overflow and possible subsurface intrusion at an oil production site along the shore of Skiatook Lake, Oklahoma. We monitored basic chemistry and acute toxicity to a suite of standard aquatic test species (fathead minnow-Pimephales promelas, Daphnia pulex, Daphnia magna, and Ceriodaphnia dubia) in produced water and in samples taken from shallow groundwater wells on the site. Toxicity identification evaluations and ion toxicity modeling were used to identify toxic constituents in the samples. Lake sediment at the oil production site and at a reference site were also analyzed for brine intrusion chemically and by testing sediment toxicity using the benthic invertebrates, Chironomus dilutus, and Hyallela azteca. Sediment quality was also assessed with in situ survival and growth studies with H. azteca and the Asian clam, Corbicula fluminea, and by benthic macroinvertebrate community sampling. The produced water was acutely toxic to the aquatic test organisms at concentrations ranging from 1% to 10% of the whole produced water sample. Toxicity identification evaluation and ion toxicity modeling indicated major ion salts and hydrocarbons were the primary mixture toxicants. The standardized test species used in the laboratory bioassays exhibited differences in sensitivity to these two general classes of contaminants, which underscores the importance of using multiple species when evaluating produced water toxicity. Toxicity of groundwater was greater in samples from wells near a produced water injection well and an evaporation pond. Principle component analyses (PCA) of chemical data derived from the groundwater wells indicated dilution by lake water and possible biogeochemical reactions as factors that ameliorated groundwater toxicity. Elevated concentrations of major ions were found in pore water from lake sediments, but toxicity from these ions was

  7. Probiotic characterization of potential hydrolases producing Lactococcus lactis subsp. lactis isolated from pickled yam.

    PubMed

    Bhanwar, Seema; Singh, Arashdeep; Ganguli, Abhijit

    2014-02-01

    The aim of this study was to characterize potential probiotic strain co-producing α-amylase and β-galactosidase. Sixty-three strains, isolated from pickle samples were screened for their hydrolase producing capacity by utilizing different starches as carbon source. One out of 63 strains, isolated from traditionally fermented pickled yam showing maximum hydrolase activity (α-amylase (36.9 U/ml) and β-galactosidase (42.6 U/ml)) within a period of 48 hours was identified as Lactococcus lactis subsp. lactis. Further, it was assessed for the probiotic characteristics under gastrointestinal conditions like acidic, alkaline, proteolytic enzymes, bile stress and found to exhibit tolerance to these stresses. The therapeutic potential of the isolate is implicated because of its antagonistic effect against enteric foodborne pathogens (Salmonella typhimurium, Escherichia coli 0157:H7, Staphylococcus aureus, Yersinia enterocolitica and Aeromonas hydrophila). The results of this study entail a potential applicability of the isolate in developing future probiotic foods besides the production of industrially significant hydrolases. PMID:24020495

  8. Hyicin 3682, a bioactive peptide produced by Staphylococcus hyicus 3682 with potential applications for food preservation.

    PubMed

    Fagundes, Patrícia Carlin; Ceotto, Hilana; Potter, Amina; Vasconcelos de Paiva Brito, Maria Aparecida; Brede, Dag; Nes, Ingolf F; Bastos, Maria do Carmo de Freire

    2011-12-01

    Bacteriocins are peptides produced by bacteria and having inhibitory activity against other bacteria. Many of these substances may be useful as antibacterial agents for practical applications. In this study, 21 Staphylococcus spp. isolated from pigs, dogs and bovine milk in different states of Brazil were investigated for staphylococcin production. Hyicin 3682, a bacteriocin produced by one such strain, inhibited almost all strains tested, including Bacillus cereus, Listeria monocytogenes and Staphylococcus aureus. PCR experiments showed that hyicin 3682 is lantibiotic-related, but not identical, to both epidermin and Bsa. The maximum production of hyicin 3682 (6,400 AU/ml) was observed after 24 h of growth in BHI medium at 37 °C. Hyicin 3682 proved to be a cationic, small antimicrobial peptide with a molecular mass of 2,139 Da. It exhibited resistance to low pH and to heating at 65 °C, and partial sensitivity to proteolytic enzymes. Taken together, these results suggest that hyicin 3682, the first bacteriocin characterized in Staphylococcus hyicus, has potential biotechnological applications as a food preservative. Moreover, hyicin 3682 was able to inhibit its producer strain, suggesting that an effective immune system for specific protection against hyicin 3682 is not found in its producer strain, a characteristic not described thus far for other staphylococcins. PMID:22019494

  9. Investigations of the potential functions of weakly bound diatomic molecules and laser-assisted excitive Penning ionization

    SciTech Connect

    Goble, J.H. Jr.

    1982-05-01

    Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/sub e/-1) for that of Huffaker. A wide selection of molecular systems are examined. It is found that, for potentials in excess of thirty kcal/mole, the Huffaker expansion provides the best description of the three, extrapolating at large internuclear separation to a value within 10% of the true dissociation energy. For potentials that result from the interaction of excited states, all series expansions show poor behavior away from the equilibrium internuclear separation of the molecule. The series representation of the potentials of weakly bound molecules are examined in more detail. The ground states of BeAr/sup +/, HeNe/sup +/, NaAr, and Ar/sub 2/ and the excited states of HeNe+, NaNe, and NaAr are best described by the Thakkar expansion. Finally, the observation of laser-assisted excitive Penning ionization in a flowing afterglow is reported. The reaction Ar(/sup 3/P/sub 2/) + Ca + h nu ..-->.. Ar + Ca/sup +/(5p /sup 2/P/sub J/) + e/sup -/ occurs when the photon energy, h nu, is approximately equal to the energy difference between the metastable argon and one of the fine structure levels of the ion's doublet. By monitoring the cascade fluorescence of the above reaction and comparing it to the flourescence from the field-free process Ar(/sup 3/P/sub 2/) + Ca ..-->.. Ar + Ca/sup +/(4p /sup 2/P/sub J/) + e/sup -/ a surprisingly large cross section of 6.7 x 10/sup 3/ A/sup 2/ is estimated.

  10. Potential of selected lactic acid bacteria to produce food compatible antifungal metabolites.

    PubMed

    De Muynck, Cassandra; Leroy, Annelies I J; De Maeseneire, Sofie; Arnaut, Filip; Soetaert, Wim; Vandamme, Erick J

    2004-01-01

    The aim of this study was to assess the potential of lactic acid bacteria to inhibit the outgrowth of some common food-spoiling fungi. Culture supernatants of 17 Lactic acid bacterial strains as well as of three commercial probiotic cultures were evaluated for antifungal activity using an agar-diffusion method. The method parameters were chosen in order to reveal compounds for potential use in food (bio)preservation. Thirteen strains showed antifungal activity of which five strains were very promising: Lactobacillus acidophilus LMG 9433, L. amylovorus DSM 20532, L. brevis LMG 6906, L. coryniformis subsp. coryniformis LMG 9196 and L. plantarum LMG 6907. Four of these five strains were further examined; it was found that the produced antifungal metabolites were pH-dependent. The exact chemical nature of these substances has not been revealed yet. PMID:15646380

  11. Bio-electro catalytic treatment of petroleum produced water: Influence of cathode potential upliftment.

    PubMed

    Jain, Pratiksha; Srikanth, Sandipam; Kumar, Manoj; Sarma, Priyangshu M; Singh, M P; Lal, Banwari

    2016-11-01

    Treatment of petroleum produced water (PPW) was studied using bioelectrochemical system (BES) under uplifted cathode potential. The treatment efficiency in terms of COD and hydrocarbon removal was observed at 91.25% and 76.60% respectively, along with the reduction in TDS during BES operation under 400mV of cathode potential. There was also a reduction in concentration of sulfates, however, it was not significant at, since oxidative conditions are being maintained at anode. Improved oxidation of PPW at anode also resulted in good power output (-20.47mA) and also depicted improved fuel cell behaviour. The electrochemical analysis in terms of cyclic/linear sweep voltammetry also showed well correlation with the observed treatment efficiencies. The microbial dynamics of the BES after loading real field wastewater showed the dominance of species that are reported to be effective for petroleum crude oil degradation. PMID:27544915

  12. Resonance Ionization of Heavy Noble Gases: The Potential of KR and Xe Measurements from Single Pre-Solar Grains

    NASA Astrophysics Data System (ADS)

    Thonnard, N.

    1995-09-01

    measure noble gases from fourteen individual "X" SiC grains, previously identified by ion microprobe analysis, was unsuccessful with the 2,000 132Xe atom detection limit of the mass spectrometer [12,13]. From the Kr concentration measurements of SiC particles KJF by Lewis et al. [6], a 2 micrometer diameter particle will on average contain 134 Kr atoms. If only 4% of the SiC grains contain the majority of the noble gas atoms, then a single gas rich grain will contain 3,350 Kr atoms, or 12, 75, 385, 398, 1910, and 580 atoms for 78Kr through 86Kr, respectively. The Xe single-grain abundances would be similar. Resonance ionization, an emerging laser-based element analysis technique, is being harnessed to a wide variety of problems in which minute quantities of a particular element need to be measured efficiently in the presence of an overwhelmingly larger background of other materials [14]. By utilizing lasers tuned to specific atomic energy levels of the analyte element, ions are produced selectively in a mass spectrometer with much higher efficiency than possible using conventional methods, such as electron bombardment, thermal ionization, or ion sputtering. In a static resonance ionization system for noble gases, the combination of high ionization efficiency and sample concentrator results in an extremely fast (~3 min. detection half-life vs. ~60 min. for conventional systems) analyzer with a detection limit of ~100 85Kr atoms [15]. In addition to the almost complete absence of interferences, the short analysis time significantly reduces the background contribution of outgassing in the mass spectrometer. Although using a less efficient laser scheme resulting in slightly slower analyses, a similar system has recently been completed and dedicated to extraterrestrial Xe measurements [16]. At the newly formed Institute for Rare Isotope Measurements [17], the noble gas equipment that had previously been at Atom Sciences [14,15] is being re-installed and upgraded to provide

  13. Scintillation-producing Fresnel-scale irregularities associated with the regions of steepest TEC gradients adjacent to the equatorial ionization anomaly

    NASA Astrophysics Data System (ADS)

    Muella, M. T. A. H.; Kherani, E. A.; de Paula, E. R.; Cerruti, A. P.; Kintner, P. M.; Kantor, I. J.; Mitchell, C. N.; Batista, I. S.; Abdu, M. A.

    2010-03-01

    Using ground-based GPS and digital ionosonde instruments, we have built up at latitudes of the equatorial ionization anomaly (EIA), in the Brazilian sector, a time-evolving picture of total electron content (TEC), L-band amplitude scintillations, and F region heights, and we have investigated likely reasons for the occurrence or suppression of equatorial scintillations during the disturbed period of 18-23 November 2003. During the prestorm quiet nights, scintillations are occurring postsunset, as expected; however, during the storm time period, their spatial-temporal characteristics and intensity modify significantly owing to the dramatic changes in the ionospheric plasma density distribution and in the temporal evolution of TEC. The two-dimensional maps showing both TEC and amplitude scintillations revealed strong evidence of turbulences at the Fresnel length (causing scintillations) concurrent with those regions of steepest TEC gradients adjacent to the crests of the EIA. The largest density gradients have been found to occur in an environment of increased background electron density, and their spatial distribution and location during the disturbed period may differ significantly from the magnetic quiet night pattern. However, in terms of magnitude the gradients at equatorial and low latitudes appear to not change during both magnetic quiet and disturbed conditions. The scenarios for the formation or suppression of scintillation-producing Fresnel-scale irregularities during the prestorm quiet nights and disturbed nights are discussed in view of different competing effects computed from numerical simulation techniques.

  14. Identification of phosphorylated peptides from complex mixtures using negative-ion orifice-potential stepping and capillary liquid chromatography/electrospray ionization mass spectrometry.

    PubMed

    Ding, J; Burkhart, W; Kassel, D B

    1994-01-01

    A rapid method for identifying and characterizing sites of phosphorylation of peptides and proteins is described. High-performance capillary liquid chromatography (HPLC) coupled with electrospray ionization mass spectrometry (ESI-MS) is used to distinguish non-phosphorylated and phosphorylated peptides originating from mixtures as complex as enzyme digests. The method relies on the ability to produce a fragment ion characteristic and unique to phosphopeptides (m/z 79, PO3) by stepping the orifice potential of the mass spectrometer as a function of mass. At low m/z values, a high orifice potential is applied to induce extensive fragmentation of the peptide, leading to the formation of the m/z 79 phosphate-derived ion. This method is analogous to that described by Carr et al. for the identification of glycopeptides from enzymatic digestion of glycoproteins (S.A. Carr, M.J. Huddleston, M.F. Bean, Protein Science 2, 183 (1993)). The method was first evaluated and validated for a mixture of non-, mono- and di-phosphorylated synthetic peptides. Both mono- and di-phosphorylated peptides were found to generate fragment ions characteristic of PO3 whereas the non-phosphorylated peptide did not. Application of the method was extended to identifying phosphopeptides generated from an endoprotease Lys-C digestion of beta-casein. Both the expected mono- and tetra-phosphorylated Lys-C peptides were observed and identified rapidly in the LC/SEI-MS analysis. The procedure was used additionally to identify the site(s) of phosphorylation of the cytosolic non-receptor tyrosine kinase, pp60(c-src). PMID:8118063

  15. Accumulation and perchlorate exposure potential of lettuce produced in the Lower Colorado River region.

    PubMed

    Sanchez, C A; Krieger, R I; Khandaker, N; Moore, R C; Holts, K C; Neidel, L L

    2005-06-29

    The Colorado River is contaminated with perchlorate concentrations of 1.5-8 microg/L, an anion linked to thyroid dysfunction. Over 90% of the lettuce (Lactuca sativa L.) consumed during the winter months in the United States is produced in the Lower Colorado River region. Studies were conducted in this region to survey the potential for lettuce perchlorate accumulation and estimate potential human exposure to perchlorate from lettuce. Total uptake of perchlorate in the above-ground plant of iceberg lettuce was approximately 5 g/ha. Exposure estimates ranged from 0.45 to 1.8 microg/day depending on lettuce types and trimming. For all lettuce types, hypothetical exposures were less than 4% of the reference dose recommended by the National Academy of Sciences. Results show the relative iodide uptake inhibition potential because of lettuce nitrate was 2 orders of magnitude greater than that associated with the corresponding trace levels of perchlorate. These data support the conclusion that potential perchlorate exposures from lettuce irrigated with Colorado River water are negligible relative to acute or long-term harmful amounts. PMID:15969537

  16. Simple and accurate modelling of the gravitational potential produced by thick and thin exponential discs

    NASA Astrophysics Data System (ADS)

    Smith, R.; Flynn, C.; Candlish, G. N.; Fellhauer, M.; Gibson, B. K.

    2015-04-01

    We present accurate models of the gravitational potential produced by a radially exponential disc mass distribution. The models are produced by combining three separate Miyamoto-Nagai discs. Such models have been used previously to model the disc of the Milky Way, but here we extend this framework to allow its application to discs of any mass, scalelength, and a wide range of thickness from infinitely thin to near spherical (ellipticities from 0 to 0.9). The models have the advantage of simplicity of implementation, and we expect faster run speeds over a double exponential disc treatment. The potentials are fully analytical, and differentiable at all points. The mass distribution of our models deviates from the radial mass distribution of a pure exponential disc by <0.4 per cent out to 4 disc scalelengths, and <1.9 per cent out to 10 disc scalelengths. We tabulate fitting parameters which facilitate construction of exponential discs for any scalelength, and a wide range of disc thickness (a user-friendly, web-based interface is also available). Our recipe is well suited for numerical modelling of the tidal effects of a giant disc galaxy on star clusters or dwarf galaxies. We consider three worked examples; the Milky Way thin and thick disc, and a discy dwarf galaxy.

  17. Metronomic Small Molecule Inhibitor of Bcl-2 (TW-37) Is Antiangiogenic and Potentiates the Antitumor Effect of Ionizing Radiation

    SciTech Connect

    Zeitlin, Benjamin D.; Spalding, Aaron C.; Campos, Marcia S.; Ashimori, Naoki; Dong Zhihong; Wang Shaomeng; Lawrence, Theodore S.; Noer, Jacques E.

    2010-11-01

    Purpose: To investigate the effect of a metronomic (low-dose, high-frequency) small-molecule inhibitor of Bcl-2 (TW-37) in combination with radiotherapy on microvascular endothelial cells in vitro and in tumor angiogenesis in vivo. Methods and Materials: Primary human dermal microvascular endothelial cells were exposed to ionizing radiation and/or TW-37 and colony formation, as well as capillary sprouting in three-dimensional collagen matrices, was evaluated. Xenografts vascularized with human blood vessels were engineered by cotransplantation of human squamous cell carcinoma cells (OSCC3) and human dermal microvascular endothelial cells seeded in highly porous biodegradable scaffolds into the subcutaneous space of immunodeficient mice. Mice were treated with metronomic TW-37 and/or radiation, and tumor growth was evaluated. Results: Low-dose TW-37 sensitized primary endothelial cells to radiation-induced inhibition of colony formation. Low-dose TW-37 or radiation partially inhibited endothelial cell sprout formation, and in combination, these therapies abrogated new sprouting. Combination of metronomic TW-37 and low-dose radiation inhibited tumor growth and resulted in significant increase in time to failure compared with controls, whereas single agents did not. Notably, histopathologic analysis revealed that tumors treated with TW-37 (with or without radiation) are more differentiated and showed more cohesive invasive fronts, which is consistent with less aggressive phenotype. Conclusions: These results demonstrate that metronomic TW-37 potentiates the antitumor effects of radiotherapy and suggest that patients with head and neck cancer might benefit from the combination of small molecule inhibitor of Bcl-2 and radiation therapy.

  18. Bacteriophage cell lysis of Shiga toxin-producing Escherichia coli for top-down proteomic identification of Shiga toxin 1 & 2 using matrix-assisted laser desorption/ionization tandem time-of-light mass spectrometry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    RATIONALE: Analysis of bacteria by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) often relies upon sample preparation methods that result in cell lysis, e.g. bead-beating. However, Shiga toxin-producing Escherichia coli (STEC) can undergo bacteriophage...

  19. Top-down proteomic identification of Shiga toxin 2 subtypes from Shiga toxin-producing Escherichia coli by Matrix-Assisted Laser Desorption Ionization-Tandem Time of Flight mass spectrometry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We have analyzed 26 Shiga toxin-producing Escherichia coli (STEC) strains for Shiga toxin 2 (Stx2) production using matrix-assisted laser desorption/ionization time-of-flight-time-of-flight tandem mass spectrometry (MALDI-TOF-TOF-MS/MS) and top-down proteomic analysis. STEC strains were induced to ...

  20. Halotolerant, biosurfactant-producing Bacillus species potentially useful for enhanced oil recovery

    SciTech Connect

    Jenneman, G.E.; McInerney, M.J.; Knapp, R.M.; Clark, J.B.; Feero, J.M.; Revus, D.E.; Menzie, D.E.

    1983-01-01

    A biosurfactant-producing Bacillus licheniformis was isolated from oil-field injection water with properties potentially useful for in situ enhanced oil recovery. Conventional miscible flooding procedures use expensive synthetic detergents such as petroleum sulfonates that precipitate in high NaCl brines and adsorb to rock surfaces. The Bacillus sp. produced a biosurfactant when grown at 40 C in a sucrose mineral salts medium containing 5% NaCl. The biosurfactant was produced during the log phase of growth in the presence or absence of either crude oil or hexadecane. The surface tension of a 5% NaCl solution decreased from 74.0 mN/m to 27 mN/m when the surfactant was added. Interfacial tension of a 5% NaCl brine/octane mixture was as low as 0.43 mN/m when measured by a spinning drop tensiometer. The surfactant was extracted by acid precipitation at a pH of 2.0. The extracted surfactant exhibited optimal surface tension-lowering ability in 4-5% NaCl solutions between pH's of 6.0 to 10.0. The addition of calcium up to 340 mg/liter and incubation temperatures up to 100 C did not alter appreciably the surfactant activity. Mobilization of crude oil and oil bank formation occurred in a sandpack column after addition of the biosurfactant. 16 references, 1 figure, 2 tables.

  1. Understanding Potential Air Emissions from a Cellulosic Biorefinery Producing Renewable Diesel Blendstock.

    SciTech Connect

    Zhang, Yimin; Heath, Garvin A.; Renzaglia, Jason; Thomas, Mae

    2015-06-22

    The Energy Independence and Security Act of 2007, through the Renewable Fuel Standard (RFS), mandates increased use of biofuels, including cellulosic biofuels. The RFS is expected to spur the development of advanced biofuel technologies (e.g., new and innovative biofuel conversion pathways) as well as the construction of biorefineries (refineries that produce biofuels) using these technologies. To develop sustainable cellulosic biofuels, one of the goals of the Bioenergy Technologies Office (BETO) at the Department of Energy is to minimize air pollutants from the entire biofuel supply chain, as stated in their 2014 Multi-Year Program Plan (2014). Although biofuels in general have been found to have lower life cycle greenhouse gas (GHG) emissions compared to petroleum fuels on an energy basis, biomass feedstock production, harvesting, transportation, processing and conversion are expected to emit a wide range of other air pollutants (e.g., criteria air pollutants, hazardous air pollutants), which could affect the environmental benefits of biofuels when displacing petroleum fuels. While it is important for policy makers, air quality planners and regulators, biofuel developers, and investors to understand the potential implications on air quality from a growing biofuel industry, there is a general lack of information and knowledge about the type, fate and magnitude of potential air pollutant emissions from the production of cellulosic biofuels due to the nascent stage of this emerging industry. This analysis assesses potential air pollutant emissions from a hypothetical biorefinery, selected by BETO for further research and development, which uses a biological conversion process of sugars to hydrocarbons to produce infrastructural-compatible renewable diesel blendstock from cellulosic biomass.

  2. A corona discharge initiated electrochemical electrospray ionization technique.

    PubMed

    Lloyd, John R; Hess, Sonja

    2009-11-01

    We report here the development of a corona discharge (CD) initiated electrochemical (EC) electrospray ionization (ESI) technique using a standard electrospray ion source. This is a new ionization technique distinct from ESI, electrochemistry inherent to ESI, APCI, and techniques using hydroxyl radicals produced under atmospheric pressure conditions. By maximizing the observable CD at the tip of a stainless steel ESI capillary, efficient electrochemical oxidation of electrochemically active compounds is observed. For electrochemical oxidation to be observed, the ionization potential of the analyte must be lower than Fe. Ferrocene labeled compounds were chosen as the electrochemically active moiety. The electrochemical cell in the ESI source was robust, and generated ions with selectivity according to the ionization potential of the analytes and up to zeptomolar sensitivity. Our results indicate that CD initiated electrochemical ionization has the potential to become a powerful technique to increase the dynamic range, sensitivity, and selectivity of ESI experiments. PMID:19747843

  3. Potential application of a bioemulsifier-producing actinobacterium for treatment of vinasse.

    PubMed

    Colin, Verónica L; Cortes, Álvaro A Juárez; Aparicio, Juan D; Amoroso, María J

    2016-02-01

    Vinasse is a complex effluent created during production of ethyl alcohol, which can present serious pollution hazard in areas where it is discharged. A variety of technologies, many based upon recovery of the effluent via microbial pathways, are continually being evaluated in order to mitigate the pollution potential of vinasse. The present work reports on initial advances related to the effectiveness of the actinobacterium Streptomyces sp. MC1 for vinasse treatment. Alternative use of raw vinasse as a substrate for producing metabolites of biotechnological interest such as bioemulsifiers, was also evaluated. The strain was able to grow at very high vinasse concentrations (until 50% v/v) and remove over 50% of the biodegradable organic matter in a time period as short as 4 d. Potentially toxic metals such as Mn, Fe, Zn, As, and Pb were also effectively removed during bacterial growth. Decrease in the pollution potential of treated vinasse compared to raw effluent, was reflected in a significant increase in the vigour index of Lactuca sativa (letucce) used as bioremediation indicator. Finally, significant bioemulsifier production was detected when this strain was incubated in a vinasse-based culture medium. These results represent the first advances on the recovery and re-valuation of an actual effluent, by using an actinobacterium from our collection of cultures. PMID:26421623

  4. Microcystin-producing and non-producing cyanobacterial blooms collected from the Central India harbor potentially pathogenic Vibrio cholerae.

    PubMed

    Chaturvedi, Prashant; Kumar Agrawal, Manish; Nath Bagchi, Suvendra

    2015-05-01

    On the basis of relative abundance, frequency and biovolume, the important value index ranks were assigned to individual cyanobacteria in phytoplankton samples collected from fourteen water resources of Central India. The mcyABDE genes were detected in all the blooms with Microcystis (-aeruginosa, -viridis, -panniformis, -botrys) as being the major constituent morphospecies. On the other hand, blooms composed of primarily Oscillatoria (-limosa,-agardhii, -laetevirens) along with Anabaena, Nostoc, Phormidium and Spirulina as sub-dominant forms exhibited quite a patchy distribution of one or the other mcy genes. Fifty percent of Microcystis- but none of the Oscillatoria dominant blooms produced microcystins-RR and desmethyl-RR at 0.03-0.41mgg(-1) bloom dry mass. Traces of dissolved microcystin was detected in lake water, which is well below the WHO guideline. Irrespective of cyanobacterial composition and microcystin production ability, during the study period 43-64% of the cyanobacterial bloom samples exhibited association of viable but nonculturable forms of Vibrio cholerae O1 and O139, as evident from amplification of the antigen genes. We believe that spread of endemic cholera is the major threat associated with harmful algal blooms. PMID:25682583

  5. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A.

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

  6. Accurate mass fragment library for rapid analysis of pesticides on produce using ambient pressure desorption ionization with high-resolution mass spectrometry.

    PubMed

    Kern, Sara E; Lin, Lora A; Fricke, Frederick L

    2014-08-01

    U.S. food imports have been increasing steadily for decades, intensifying the need for a rapid and sensitive screening technique. A method has been developed that uses foam disks to sample the surface of incoming produce. This work provides complimentary information to the extensive amount of published pesticide fragmentation data collected using LCMS systems (Sack et al. Journal of Agricultural and Food Chemistry, 59, 6383-6411, 2011; Mol et al. Analytical and Bioanalytical Chemistry, 403, 2891-2908, 2012). The disks are directly analyzed using transmission-mode direct analysis in real time (DART) ambient pressure desorption ionization coupled to a high resolution accurate mass-mass spectrometer (HRAM-MS). In order to provide more certainty in the identification of the pesticides detected, a library of accurate mass fragments and isotopes of the protonated parent molecular ion (the [M+H]⁺) has been developed. The HRAM-MS is equipped with a quadrupole mass filter, providing the capability of "data-dependent" fragmentation, as opposed to "all -ion" fragmentation (where all of the ions enter a collision chamber and are fragmented at once). A temperature gradient for the DART helium stream and multiple collision energies were employed to detect and fragment 164 pesticides of varying chemical classes, sizes, and polarities. The accurate mass information of precursor ([M+H]⁺ ion) and fragment ions is essential in correctly identifying chemical contaminants on the surface of imported produce. Additionally, the inclusion of isotopes of the [M+H]⁺ in the database adds another metric to the confirmation process. The fragmentation data were collected using a Q-Exactive mass spectrometer and were added to a database used to process data collected with an Exactive mass spectrometer, an instrument that is more readily available for this screening application. The commodities investigated range from smooth-skinned produce such as apples to rougher surfaces like broccoli

  7. Accurate Mass Fragment Library for Rapid Analysis of Pesticides on Produce Using Ambient Pressure Desorption Ionization with High-Resolution Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Kern, Sara E.; Lin, Lora A.; Fricke, Frederick L.

    2014-08-01

    U.S. food imports have been increasing steadily for decades, intensifying the need for a rapid and sensitive screening technique. A method has been developed that uses foam disks to sample the surface of incoming produce. This work provides complimentary information to the extensive amount of published pesticide fragmentation data collected using LCMS systems (Sack et al. Journal of Agricultural and Food Chemistry, 59, 6383-6411, 2011; Mol et al. Analytical and Bioanalytical Chemistry, 403, 2891-2908, 2012). The disks are directly analyzed using transmission-mode direct analysis in real time (DART) ambient pressure desorption ionization coupled to a high resolution accurate mass-mass spectrometer (HRAM-MS). In order to provide more certainty in the identification of the pesticides detected, a library of accurate mass fragments and isotopes of the protonated parent molecular ion (the [M+H]+) has been developed. The HRAM-MS is equipped with a quadrupole mass filter, providing the capability of "data-dependent" fragmentation, as opposed to "all -ion" fragmentation (where all of the ions enter a collision chamber and are fragmented at once). A temperature gradient for the DART helium stream and multiple collision energies were employed to detect and fragment 164 pesticides of varying chemical classes, sizes, and polarities. The accurate mass information of precursor ([M+H]+ ion) and fragment ions is essential in correctly identifying chemical contaminants on the surface of imported produce. Additionally, the inclusion of isotopes of the [M+H]+ in the database adds another metric to the confirmation process. The fragmentation data were collected using a Q-Exactive mass spectrometer and were added to a database used to process data collected with an Exactive mass spectrometer, an instrument that is more readily available for this screening application. The commodities investigated range from smooth-skinned produce such as apples to rougher surfaces like broccoli. The

  8. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches.

    PubMed

    Isegawa, Miho; Neese, Frank; Pantazis, Dimitrios A

    2016-05-10

    The calculation of redox potentials involves large energetic terms arising from gas phase ionization energies, thermodynamic contributions, and solvation energies of the reduced and oxidized species. In this work we study the performance of a wide range of wave function and density functional theory methods for the prediction of ionization energies and aqueous one-electron oxidation potentials of a set of 19 organic molecules. Emphasis is placed on evaluating methods that employ the computationally efficient local pair natural orbital (LPNO) approach, as well as several implementations of coupled cluster theory and explicitly correlated F12 methods. The electronic energies are combined with implicit solvation models for the solvation energies. With the exception of MP2 and its variants, which suffer from enormous errors arising at least partially from the poor Hartree-Fock reference, ionization energies can be systematically predicted with average errors below 0.1 eV for most of the correlated wave function based methods studies here, provided basis set extrapolation is performed. LPNO methods are the most efficient way to achieve this type of accuracy. DFT methods show in general larger errors and suffer from inconsistent behavior. The only exception is the M06-2X functional which is found to be competitive with the best LPNO-based approaches for ionization energies. Importantly, the limiting factor for the calculation of accurate redox potentials is the solvation energy. The errors in the predicted solvation energies by all continuum solvation models tested in this work dominate the final computed reduction potential, resulting in average errors typically in excess of 0.3 V and hence obscuring the gains that arise from choosing a more accurate electronic structure method. PMID:27065224

  9. Mycotoxin-producing potential of fungi isolated from amaranth seeds in Argentina.

    PubMed

    Bresler, G; Brizzio, S B; Vaamonde, G

    1995-03-01

    To evaluate the potential for mycotoxin production by molds in amaranth grains, the mycoflora was determined both before and after surface disinfection on dichloran-chloramphenicol-peptone agar (DCPA) and dichloran-18% glycerol agar (DG18). On both media Aspergillus, Penicillium, Fusarium and Alternaria were the predominant genera. A flaus and A. parasiticus were the Aspergillus species most frequently isolated. P. chrysogenum was the species most common among the penicillia. F. equiseti was the predominant Fusarium species. Isolates of Aspergillus, Penicillium and Fusarium were screened for mycotoxin production on sterile rice substrate and also using a simple screening method. Toxinogenic strains of A. flavus and A. parasiticus (aflatoxins), A. versicolor (sterigmatocystin), P. citrinum (citrinin), P. viridicatum (penicillic acid), F. moniliforme, F. equiseti and F. semitectum (zearalenone), were encountered. The simple screening method for toxinogenic molds showed good performance for the detection of molds producing aflatoxins and zearalenone compared with mycotoxins production on the natural substrate. PMID:7599026

  10. Surface-Induced Dissociation of Ions Produced by Matrix-Assisted Laser Desorption Ionization in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    SciTech Connect

    Laskin, Julia; Beck, Kenneth M.; Hache, John J.; Futrell, Jean H.

    2004-01-15

    Intermediate pressure matrix assisted laser ionization (MALDI) source was constructed and interfaced with a 6T Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) specially configured for surface-induced dissociation (SID) studies.

  11. Isolation and characterization of potential antibiotic producing actinomycetes from water and sediments of Lake Tana, Ethiopia

    PubMed Central

    Gebreyohannes, Gebreselema; Moges, Feleke; Sahile, Samuel; Raja, Nagappan

    2013-01-01

    Objective To isolate, evaluate and characterize potential antibiotic producing actinomycetes from water and sediments of Lake Tana, Ethiopia. Methods A total of 31 strains of actinomycetes were isolated and tested against Gram positive and Gram negative bacterial strains by primary screening. In the primary screening, 11 promising isolates were identified and subjected to solid state and submerged state fermentation methods to produce crude extracts. The fermented biomass was extracted by organic solvent extraction method and tested against bacterial strains by disc and agar well diffusion methods. The isolates were characterized by using morphological, physiological and biochemical methods. Results The result obtained from agar well diffusion method was better than disc diffusion method. The crude extract showed higher inhibition zone against Gram positive bacteria than Gram negative bacteria. One-way analysis of variance confirmed most of the crude extracts were statistically significant at 95% confidence interval. The minimum inhibitory concentration and minimum bactericidal concentration of crude extracts were 1.65 mg/mL and 3.30 mg/mL against Staphylococcus aureus, and 1.84 mg/mL and 3.80 mg/mL against Escherichia coli respectively. The growth of aerial and substrate mycelium varied in different culture media used. Most of the isolates were able to hydrolysis starch and urea; able to survive at 5% concentration of sodium chloride; optimum temperature for their growth was 30 °C. Conclusions The results of the present study revealed that freshwater actinomycetes of Lake Tana appear to have immense potential as a source of antibacterial compounds. PMID:23730554

  12. Modulated voltage metastable ionization detector

    NASA Technical Reports Server (NTRS)

    Carle, G. C.; Kojiro, D. R.; Humphrey, D. E. (Inventor)

    1985-01-01

    The output current from a metastable ionization detector (MID) is applied to a modulation voltage circuit. An adjustment is made to balance out the background current, and an output current, above background, is applied to an input of a strip chart recorder. For low level concentrations, i.e., low detected output current, the ionization potential will be at a maximum and the metastable ionization detector will operate at its most sensitive level. When the detected current from the metastable ionization detector increases above a predetermined threshold level, a voltage control circuit is activated which turns on a high voltage transistor which acts to reduce the ionization potential. The ionization potential applied to the metastable ionization detector is then varied so as to maintain the detected signal level constant. The variation in ionization potential is now related to the concentration of the constituent and a representative amplitude is applied to another input of said strip chart recorder.

  13. Determination of ionization fraction and plasma potential in a dc magnetron sputtering system using a quartz crystal microbalance and a gridded energy analyzer

    SciTech Connect

    Green, K.M.

    1997-01-01

    A diagnostic which combines a quartz crystal microbalance and a gridded energy analyzer has been developed to measure the ion-to- neutral ratio and the plasma potential in a commercial dc magnetron sputtering device. Additional features of this sensor include an externally controlled shutter which protects the diagnostic when it is in the chamber, but it is not in use. The diagnostic is mounted on a linear motion feedthrough and embedded in a slot in the wafer chuck to allow for measuring uniformity in deposition and ionization throughout the plane of the wafer. RF power is introduced to ionize the Al particles. Using the quartz crystal microbalance and the gridded energy analyzer, the ion-to-neutral ratio and other parameters are determined. Comparing the total deposition rate with and without a bias that screens out the ions, but leaves the plasma undisturbed, allows for the determination of the ion-to-neutral ratio. By varying the voltage applied to the grids, the plasma potential is measured. For example, a magnetron configuration having a pressure of 35 mtorr, a dc power of 2 kW, and a net rf power of 310{+-}5 W yielded 78{+-}5% ionization and a plasma potential of 35{+-}1 V.

  14. Lactic acid bacteria producing B-group vitamins: a great potential for functional cereals products.

    PubMed

    Capozzi, Vittorio; Russo, Pasquale; Dueñas, María Teresa; López, Paloma; Spano, Giuseppe

    2012-12-01

    Wheat contains various essential nutrients including the B group of vitamins. However, B group vitamins, normally present in cereals-derived products, are easily removed or destroyed during milling, food processing or cooking. Lactic acid bacteria (LAB) are widely used as starter cultures for the fermentation of a large variety of foods and can improve the safety, shelf life, nutritional value, flavor and overall quality of the fermented products. In this regard, the identification and application of strains delivering health-promoting compounds is a fascinating field. Besides their key role in food fermentations, several LAB found in the gastrointestinal tract of humans and animals are commercially used as probiotics and possess generally recognized as safe status. LAB are usually auxotrophic for several vitamins although certain strains of LAB have the capability to synthesize water-soluble vitamins such as those included in the B group. In recent years, a number of biotechnological processes have been explored to perform a more economical and sustainable vitamin production than that obtained via chemical synthesis. This review article will briefly report the current knowledge on lactic acid bacteria synthesis of vitamins B2, B11 and B12 and the potential strategies to increase B-group vitamin content in cereals-based products, where vitamins-producing LAB have been leading to the elaboration of novel fermented functional foods. In addition, the use of genetic strategies to increase vitamin production or to create novel vitamin-producing strains will be also discussed. PMID:23093174

  15. Potential usefulness of a video printer for producing secondary images from digitized chest radiographs

    NASA Astrophysics Data System (ADS)

    Nishikawa, Robert M.; MacMahon, Heber; Doi, Kunio; Bosworth, Eric

    1991-05-01

    Communication between radiologists and clinicians could be improved if a secondary image (copy of the original image) accompanied the radiologic report. In addition, the number of lost original radiographs could be decreased, since clinicians would have less need to borrow films. The secondary image should be simple and inexpensive to produce, while providing sufficient image quality for verification of the diagnosis. We are investigating the potential usefulness of a video printer for producing copies of radiographs, i.e. images printed on thermal paper. The video printer we examined (Seikosha model VP-3500) can provide 64 shades of gray. It is capable of recording images up to 1,280 pixels by 1,240 lines and can accept any raster-type video signal. The video printer was characterized in terms of its linearity, contrast, latitude, resolution, and noise properties. The quality of video-printer images was also evaluated in an observer study using portable chest radiographs. We found that observers could confirm up to 90 of the reported findings in the thorax using video- printer images, when the original radiographs were of high quality. The number of verified findings was diminished when high spatial resolution was required (e.g. detection of a subtle pneumothorax) or when a low-contrast finding was located in the mediastinal area or below the diaphragm (e.g. nasogastric tubes).

  16. Screening of Diatom Strains and Characterization of Cyclotella cryptica as A Potential Fucoxanthin Producer

    PubMed Central

    Guo, Bingbing; Liu, Bin; Yang, Bo; Sun, Peipei; Lu, Xue; Liu, Jin; Chen, Feng

    2016-01-01

    Fucoxanthin has been receiving ever-increasing interest due to its broad health beneficial effects. Currently, seaweeds are the predominant source of natural fucoxanthin. However, the disappointingly low fucoxanthin content has impeded their use, driving the exploration of alternative fucoxanthin producers. In the present study, thirteen diatom strains were evaluated with respect to growth and fucoxanthin production potential. Cyclotella cryptica (CCMP 333), which grew well for fucoxanthin production under both photoautotrophic and heterotrophic growth conditions, was selected for further investigation. The supply of nitrate and light individually or in combination were all found to promote growth and fucoxanthin accumulation. When transferring heterotrophic cultures to light, fucoxanthin responded differentially to light intensities and was impaired by higher light intensity with a concomitant increase in diadinoxanthin and diatoxanthin, indicative of the modulation of Diadinoxanthin Cycle to cope with the light stress. Taken together, we, for the first time, performed the screening of diatom strains for fucoxanthin production potential and investigated in detail the effect of nutritional and environmental factors on C. cryptica growth and fucoxanthin accumulation. These results provide valuable implications into future engineering of C. cryptica culture parameters for improved fucoxanthin production and C. cryptica may emerge as a promising microalgal source of fucoxanthin. PMID:27399729

  17. Screening of Diatom Strains and Characterization of Cyclotella cryptica as A Potential Fucoxanthin Producer.

    PubMed

    Guo, Bingbing; Liu, Bin; Yang, Bo; Sun, Peipei; Lu, Xue; Liu, Jin; Chen, Feng

    2016-01-01

    Fucoxanthin has been receiving ever-increasing interest due to its broad health beneficial effects. Currently, seaweeds are the predominant source of natural fucoxanthin. However, the disappointingly low fucoxanthin content has impeded their use, driving the exploration of alternative fucoxanthin producers. In the present study, thirteen diatom strains were evaluated with respect to growth and fucoxanthin production potential. Cyclotella cryptica (CCMP 333), which grew well for fucoxanthin production under both photoautotrophic and heterotrophic growth conditions, was selected for further investigation. The supply of nitrate and light individually or in combination were all found to promote growth and fucoxanthin accumulation. When transferring heterotrophic cultures to light, fucoxanthin responded differentially to light intensities and was impaired by higher light intensity with a concomitant increase in diadinoxanthin and diatoxanthin, indicative of the modulation of Diadinoxanthin Cycle to cope with the light stress. Taken together, we, for the first time, performed the screening of diatom strains for fucoxanthin production potential and investigated in detail the effect of nutritional and environmental factors on C. cryptica growth and fucoxanthin accumulation. These results provide valuable implications into future engineering of C. cryptica culture parameters for improved fucoxanthin production and C. cryptica may emerge as a promising microalgal source of fucoxanthin. PMID:27399729

  18. Trichoderma harzianum Produces a New Thermally Stable Acid Phosphatase, with Potential for Biotechnological Application

    PubMed Central

    Souza, Amanda Araújo; Leitão, Vanessa Oliveira; Ramada, Marcelo Henrique; Mehdad, Azadeh; Georg, Raphaela de Castro; Ulhôa, Cirano José; de Freitas, Sonia Maria

    2016-01-01

    Acid phosphatases (ACPases) are produced by a variety of fungi and have gained attention due their biotechnological potential in industrial, diagnosis and bioremediation processes. These enzymes play a specific role in scavenging, mobilization and acquisition of phosphate, enhancing soil fertility and plant growth. In this study, a new ACPase from Trichoderma harzianum, named ACPase II, was purified and characterized as a glycoprotein belonging to the acid phosphatase family. ACPase II presents an optimum pH and temperature of 3.8 and 65°C, respectively, and is stable at 55°C for 120 min, retaining 60% of its activity. The enzyme did not require metal divalent ions, but was inhibited by inorganic phosphate and tungstate. Affinity for several phosphate substrates was observed, including phytate, which is the major component of phosphorus in plant foods. The inhibition of ACPase II by tungstate and phosphate at different pH values is consistent with the inability of the substrate to occupy its active site due to electrostatic contacts that promote conformational changes, as indicated by fluorescence spectroscopy. A higher affinity for tungstate rather than phosphate at pH 4.0was observed, in accordance with its highest inhibitory effect. Results indicate considerable biotechnological potential of the ACPase II in soil environments. PMID:26938873

  19. Trichoderma harzianum Produces a New Thermally Stable Acid Phosphatase, with Potential for Biotechnological Application.

    PubMed

    Souza, Amanda Araújo; Leitão, Vanessa Oliveira; Ramada, Marcelo Henrique; Mehdad, Azadeh; Georg, Raphaela de Castro; Ulhôa, Cirano José; de Freitas, Sonia Maria

    2016-01-01

    Acid phosphatases (ACPases) are produced by a variety of fungi and have gained attention due their biotechnological potential in industrial, diagnosis and bioremediation processes. These enzymes play a specific role in scavenging, mobilization and acquisition of phosphate, enhancing soil fertility and plant growth. In this study, a new ACPase from Trichoderma harzianum, named ACPase II, was purified and characterized as a glycoprotein belonging to the acid phosphatase family. ACPase II presents an optimum pH and temperature of 3.8 and 65 °C, respectively, and is stable at 55 °C for 120 min, retaining 60% of its activity. The enzyme did not require metal divalent ions, but was inhibited by inorganic phosphate and tungstate. Affinity for several phosphate substrates was observed, including phytate, which is the major component of phosphorus in plant foods. The inhibition of ACPase II by tungstate and phosphate at different pH values is consistent with the inability of the substrate to occupy its active site due to electrostatic contacts that promote conformational changes, as indicated by fluorescence spectroscopy. A higher affinity for tungstate rather than phosphate at pH 4.0 was observed, in accordance with its highest inhibitory effect. Results indicate considerable biotechnological potential of the ACPase II in soil environments. PMID:26938873

  20. A tank experiment with self-potential signals produced by a subsurface bioelectrochemical system

    NASA Astrophysics Data System (ADS)

    Fachin, S. D.; Vasconcelos, S.; Mendonça, C.

    2010-12-01

    Self-potential (SP) anomalies are observed in contaminated sites. Geobattery models valid for conductive mineral orebodies cannot be applied to contaminated sites where massive concentrations of conductive minerals are not expected. The possibility of active bioelectrical processes working as large-scale “biogeobatteries” was recently proposed to explain SP signals observed in field and in laboratory conditions. In many aspects the biogeobattery model share properties with has been termed as bioelectrochemical system (BES), well studied in environmental technology. In a BES microbial communities assume active roles either in catalyzing redox reactions leading to biodegradation and pollutant removal as well as structure makers (or substance producers) in charge transfer reactions. Polarization curves describing current yielding for a variable external load usually are used to characterize a BES. In our experiment it was used as a criterion to recognize a system working as a BES. We present preliminary results from a tank experiment in which a BES was established in a tank and self-potential anomalies were simultaneously observed at the top surface. To do this, a narrow (4 cm wide) rectangular (80 x 35 cm) plexiglass tank was partially filled with organic waste matter from a treatment plant. To simulate a capped landfill the organic material was covered by a 12 cm thick layer of bentonite mud. A graphite plug (area of 19 cm2) was inserted in the middle depth of the organic layer and a similar one buried 2 cm below the top surface. The system was left to rest for 80 days when polarization curves for the graphite electrodes revealed a response compatible with a BES. Variations in the BES external load produced a consistent response in the self-potential anomaly measured by a set of 19 non-polarizable (Pb/PbCl2) electrodes at the top surface. Our results suggest that natural BES’s are able to generate measurable SP signals at the ground surface, which makes

  1. NON-WKB MODELS OF THE FIRST IONIZATION POTENTIAL EFFECT: IMPLICATIONS FOR SOLAR CORONAL HEATING AND THE CORONAL HELIUM AND NEON ABUNDANCES

    SciTech Connect

    Laming, J. Martin

    2009-04-20

    We revisit in more detail a model for element abundance fractionation in the solar chromosphere that gives rise to the 'first ionization potential (FIP) effect' in the solar corona and wind. Elements with first ionization potential below about 10 eV, i.e., those that are predominantly ionized in the chromosphere, are enriched in the corona by a factor of 3-4. We model the propagation of Alfven waves through the chromosphere using a non-WKB treatment, and evaluate the ponderomotive force associated with these waves. Under solar conditions, this is generally pointed upward in the chromosphere, and enhances the abundance of chromospheric ions in the corona. Our new approach captures the essentials of the solar coronal abundance anomalies, including the depletion of He relative to H, and also the putative depletion of Ne, recently discussed in the literature. We also argue that the FIP effect provides the strongest evidence to date for energy fluxes of Alfven waves sufficient to heat the corona. However, it appears that these waves must also be generated in the corona, in order to preserve the rather regular fractionation pattern without strong variations from loop to loop observed in the solar corona and slow-speed solar wind.

  2. Cellulolytic and xylanolytic potential of high β-glucosidase-producing Trichoderma from decaying biomass.

    PubMed

    Okeke, Benedict C

    2014-10-01

    Availability, cost, and efficiency of microbial enzymes for lignocellulose bioconversion are central to sustainable biomass ethanol technology. Fungi enriched from decaying biomass and surface soil mixture displayed an array of strong cellulolytic and xylanolytic activities. Strains SG2 and SG4 produced a promising array of cellulolytic and xylanolytic enzymes including β-glucosidase, usually low in cultures of Trichoderma species. Nucleotide sequence analysis of internal transcribed spacer 2 (ITS2) region of rRNA gene revealed that strains SG2 and SG4 are closely related to Trichoderma inhamatum, Trichoderma piluliferum, and Trichoderma aureoviride. Trichoderma sp. SG2 crude culture supernatant correspondingly displayed as much as 9.84 ± 1.12, 48.02 ± 2.53, and 30.10 ± 1.11 units mL(-1) of cellulase, xylanase, and β-glucosidase in 30 min assay. Ten times dilution of culture supernatant of strain SG2 revealed that total activities were about 5.34, 8.45, and 2.05 orders of magnitude higher than observed in crude culture filtrate for cellulase, xylanase, and β-glucosidase, respectively, indicating that more enzymes are present to contact with substrates in biomass saccharification. In parallel experiments, Trichoderma species SG2 and SG4 produced more β-glucosidase than the industrial strain Trichoderma reesei RUT-C30. Results indicate that strains SG2 and SG4 have potential for low cost in-house production of primary lignocellulose-hydrolyzing enzymes for production of biomass saccharides and biofuel in the field. PMID:25129039

  3. Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. I. Propagation of single-active-electron wave packets in chiral pseudo-potentials

    SciTech Connect

    Artemyev, Anton N.; Müller, Anne D.; Demekhin, Philipp V.; Hochstuhl, David

    2015-06-28

    A theoretical method to study the angle-resolved multiphoton ionization of polyatomic molecules is developed. It is based on the time-dependent formulation of the Single Center (TDSC) method and consists in the propagation of single-active-electron wave packets in the effective molecular potentials in the presence of intense laser pulses. For this purpose, the time-dependent Schrödinger equation for one electron, moving in a molecular field and interacting with an arbitrary laser pulse, is solved in spherical coordinates by an efficient numerical approach. As a test, the method is applied to the one- and two-photon ionizations of a model methane-like chiral system by circularly polarized short intense high-frequency laser pulses. Thereby, we analyze the photoelectron circular dichroism (PECD) in the momentum distribution. The considered model application illustrates the capability of the TDSC method to study multiphoton PECD in fixed-in-space and randomly oriented chiral molecules.

  4. Potential of gas chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry for screening and quantification of hexabromocyclododecane.

    PubMed

    Sales, Carlos; Portolés, Tania; Sancho, Juan Vicente; Abad, Esteban; Ábalos, Manuela; Sauló, Jordi; Fiedler, Heidelore; Gómara, Belén; Beltrán, Joaquim

    2016-01-01

    A fast method for the screening and quantification of hexabromocyclododecane (sum of all isomers) by gas chromatography using a triple quadrupole mass spectrometer with atmospheric pressure chemical ionization (GC-APCI-QqQ) is proposed. This novel procedure makes use of the soft atmospheric pressure chemical ionization source, which results in less fragmentation of the analyte than by conventional electron impact (EI) and chemical ionization (CI) sources, favoring the formation of the [M - Br](+) ion and, thus, enhancing sensitivity and selectivity. Detection was based on the consecutive loses of HBr from the [M - Br](+) ion to form the specific [M - H5Br6](+) and [M - H4Br5](+) ions, which were selected as quantitation (Q) and qualification (q) transitions, respectively. Parameters affecting ionization and MS/MS detection were studied. Method performance was also evaluated; calibration curves were found linear from 1 pg/μL to 100 pg/μL for the total HBCD concentration; instrumental detection limit was estimated to be 0.10 pg/μL; repeatability and reproducibility, expressed as relative standard deviation, were better than 7% in both cases. The application to different real samples [polyurethane foam disks (PUFs), food, and marine samples] pointed out a rapid way to identify and allow quantification of this compound together with a number of polybrominated diphenyl ethers (BDE congeners 28, 47, 66, 85, 99, 100, 153, 154, 183, 184, 191, 196, 197, and 209) and two other novel brominated flame retardants [i.e., decabromodiphenyl ethane (DBDPE) and 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE)] because of their presence in the same fraction when performing the usual sample treatment. PMID:26554601

  5. Surface ionization of terpene hydrocarbons

    SciTech Connect

    Zandberg, E.Y.; Nezdyurov, A.L.; Paleev, V.I.; Ponomarev, D.A.

    1986-09-01

    By means of a surface ionization indicator for traces of materials in the atmosphere it has been established that many natural materials containing terpenes and their derivatives are ionized on the surface of heated molybdenum oxide at atmospheric air pressure. A mass-spectrometer method has been used to explain the mechanism of ionization of individual terpene hydrocarbons and to establish its principles. The ionization of ..cap alpha..-pinene, alloocimene, camphene, and also adamantane on oxidized tungsten under vacuum conditions has been investigated. The ..cap alpha..-pinene and alloocimene are ionized by surface ionization but camphene and adamantane are not ionized under vacuum conditions. The surface ionization mass spectra of ..cap alpha..-pinene and alloocimene are of low line brightness in comparison with electron ionization mass spectra and differ between themselves. The temperature relations for currents of the same compositions of ions during ionization of ..cap alpha..-pinene and alloocimene are also different, which leads to the possibility of surface ionization analysis of mixtures of terpenes being ionized. The ionization coefficients of alloocimene and ..cap alpha..-pinene on oxidized tungsten under temperatures optimum for ionization and the ionization potentials of alloocimene molecules and of radicals (M-H) of both compounds have been evaluated.

  6. Potential of various archae- and eubacterial strains as industrial polyhydroxyalkanoate producers from whey.

    PubMed

    Koller, Martin; Hesse, Paula; Bona, Rodolfo; Kutschera, Christoph; Atlić, Aid; Braunegg, Gerhart

    2007-02-12

    Three different microbial wild-type strains are compared with respect to their potential as industrial scale polyhydroxyalkanoate (PHA) producers from the feed stock whey lactose. The halophilic archaeon Haloferax mediterranei as well as two eubacterial strains (Pseudomonas hydrogenovora and Hydrogenophaga pseudoflava) are investigated. H. mediterranei accumulated 50 wt.-% of poly-3-(hydroxybutyrate-co-8%-hydroxyvalerate) from hydrolyzed whey without addition of 3-hydroxyvalerate (3HV) precursors (specific productivity q(p): 9.1 mg x g(-1) x h(-1)). Using P. hydrogenovora, the final percentage of poly-3-hydroxybutyrate (PHB) amounted to 12 wt.-% (q(p): 2.9 mg x g(-1) x h(-1)). With H. pseudoflava, it was possible to reach 40 wt.-% P-3(HB-co-5%-HV) on non-hydrolyzed whey lactose plus addition of valeric acid as 3HV precursor (q(p): 12.5 mg x g(-1) x h(-1)). A detailed characterization of the isolated biopolyesters and an evaluation with regard to the economic feasibility completes the study. PMID:17295410

  7. Biocide effects of volatile organic compounds produced by potential biocontrol rhizobacteria on Sclerotinia sclerotiorum

    PubMed Central

    Giorgio, Annalisa; De Stradis, Angelo; Lo Cantore, Pietro; Iacobellis, Nicola S.

    2015-01-01

    Six rhizobacteria isolated from common bean and able to protect bean plants from the common bacterial blight (CBB) causal agent, were in vitro evaluated for their potential antifungal effects toward different plant pathogenic fungi, mostly soil-borne. By dual culture assays, the above bacteria resulted producing diffusible and volatile metabolites which inhibited the growth of the majority of the pathogens under study. In particular, the latter substances highly affected the mycelium growth of Sclerotinia sclerotiorum strains, one of which was selected for further studies either on mycelium or sclerotia. Gas chromatographic analysis of the bacterial volatiles led to the identification of an array of volatile organic compounds (VOCs). Time course studies showed the modification of the VOCs profile along a period of 5 days. In order to evaluate the single detected VOC effects on fungal growth, some of the pure compounds were tested on S. sclerotiorum mycelium and their minimal inhibitory quantities were determined. Similarly, the minimal inhibitory quantities on sclerotia germination were also defined. Moreover, observations by light and transmission electron microscopes highlighted hyphae cytoplasm granulation and ultrastructural alterations at cell organelles, mostly membranes, mitochondria, and endoplasmic reticulum. The membranes appeared one of the primary targets of bacterial volatiles, as confirmed by hemolytic activity observed for the majority of pure VOCs. However, of interest is the alteration observed on mitochondria as well. PMID:26500617

  8. Produce from Africa's Gardens: Potential for Leafy Vegetable and Fruit Fermentations.

    PubMed

    Oguntoyinbo, Folarin A; Fusco, Vincenzina; Cho, Gyu-Sung; Kabisch, Jan; Neve, Horst; Bockelmann, Wilhelm; Huch, Melanie; Frommherz, Lara; Trierweiler, Bernhard; Becker, Biserka; Benomar, Nabil; Gálvez, Antonio; Abriouel, Hikmate; Holzapfel, Wilhelm H; Franz, Charles M A P

    2016-01-01

    A rich variety of indigenous fruits and vegetables grow in Africa, which contribute to the nutrition and health of Africa's populations. Fruits and vegetables have high moisture and are thus inherently prone to accelerated spoilage. Food fermentation still plays a major role in combating food spoilage and foodborne diseases that are prevalent in many of Africa's resource disadvantaged regions. Lactic acid fermentation is probably the oldest and best-accepted food processing method among the African people, and is largely a home-based process. Fermentation of leafy vegetables and fruits is, however, underutilized in Africa, although such fermented products could contribute toward improving nutrition and food security in this continent, where many are still malnourished and suffer from hidden hunger. Fermentation of leafy vegetables and fruits may not only improve safety and prolong shelf life, but may also enhance the availability of some trace minerals, vitamins and anti-oxidants. Cassava, cow-peas, amaranth, African nightshade, and spider plant leaves have a potential for fermentation, as do various fruits for the production of vinegars or fruit beers and wines. What is needed to accelerate efforts for production of fermented leaves and vegetables is the development of fermentation protocols, training of personnel and scale-up of production methods. Furthermore, suitable starter cultures need to be developed and produced to guarantee the success of the fermentations. PMID:27458430

  9. Produce from Africa’s Gardens: Potential for Leafy Vegetable and Fruit Fermentations

    PubMed Central

    Oguntoyinbo, Folarin A.; Fusco, Vincenzina; Cho, Gyu-Sung; Kabisch, Jan; Neve, Horst; Bockelmann, Wilhelm; Huch, Melanie; Frommherz, Lara; Trierweiler, Bernhard; Becker, Biserka; Benomar, Nabil; Gálvez, Antonio; Abriouel, Hikmate; Holzapfel, Wilhelm H.; Franz, Charles M. A. P.

    2016-01-01

    A rich variety of indigenous fruits and vegetables grow in Africa, which contribute to the nutrition and health of Africa’s populations. Fruits and vegetables have high moisture and are thus inherently prone to accelerated spoilage. Food fermentation still plays a major role in combating food spoilage and foodborne diseases that are prevalent in many of Africa’s resource disadvantaged regions. Lactic acid fermentation is probably the oldest and best-accepted food processing method among the African people, and is largely a home-based process. Fermentation of leafy vegetables and fruits is, however, underutilized in Africa, although such fermented products could contribute toward improving nutrition and food security in this continent, where many are still malnourished and suffer from hidden hunger. Fermentation of leafy vegetables and fruits may not only improve safety and prolong shelf life, but may also enhance the availability of some trace minerals, vitamins and anti-oxidants. Cassava, cow-peas, amaranth, African nightshade, and spider plant leaves have a potential for fermentation, as do various fruits for the production of vinegars or fruit beers and wines. What is needed to accelerate efforts for production of fermented leaves and vegetables is the development of fermentation protocols, training of personnel and scale-up of production methods. Furthermore, suitable starter cultures need to be developed and produced to guarantee the success of the fermentations. PMID:27458430

  10. Biocide effects of volatile organic compounds produced by potential biocontrol rhizobacteria on Sclerotinia sclerotiorum.

    PubMed

    Giorgio, Annalisa; De Stradis, Angelo; Lo Cantore, Pietro; Iacobellis, Nicola S

    2015-01-01

    Six rhizobacteria isolated from common bean and able to protect bean plants from the common bacterial blight (CBB) causal agent, were in vitro evaluated for their potential antifungal effects toward different plant pathogenic fungi, mostly soil-borne. By dual culture assays, the above bacteria resulted producing diffusible and volatile metabolites which inhibited the growth of the majority of the pathogens under study. In particular, the latter substances highly affected the mycelium growth of Sclerotinia sclerotiorum strains, one of which was selected for further studies either on mycelium or sclerotia. Gas chromatographic analysis of the bacterial volatiles led to the identification of an array of volatile organic compounds (VOCs). Time course studies showed the modification of the VOCs profile along a period of 5 days. In order to evaluate the single detected VOC effects on fungal growth, some of the pure compounds were tested on S. sclerotiorum mycelium and their minimal inhibitory quantities were determined. Similarly, the minimal inhibitory quantities on sclerotia germination were also defined. Moreover, observations by light and transmission electron microscopes highlighted hyphae cytoplasm granulation and ultrastructural alterations at cell organelles, mostly membranes, mitochondria, and endoplasmic reticulum. The membranes appeared one of the primary targets of bacterial volatiles, as confirmed by hemolytic activity observed for the majority of pure VOCs. However, of interest is the alteration observed on mitochondria as well. PMID:26500617