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Sample records for abundant molecular ions

  1. Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene.

    Science.gov (United States)

    Kim, Young Hwan; Kim, Sunghwan

    2010-03-01

    Positive-ion atmospheric pressure chemical ionization (APCI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) analyses of petroleum sample were performed with higher sensitivity by switching the solvent composition from toluene and methanol or acetonitrile to a one-component system consisting only of toluene. In solvent blends, molecular ions were more abundant than were protonated ions with increasing percentages of toluene. In 100% toluene, the double-bond equivalence (DBE) distributions of molecular ions obtained by APCI MS for each compound class were very similar to those obtained in dopant assisted atmospheric pressure photo ionization (APPI) MS analyses. Therefore, it was concluded that charge-transfer reaction, which is important in toluene-doped APPI processes, also plays a major role in positive-ion APCI. In the DBE distributions of S(1), S(2), and SO heteroatom classes, a larger enhancement in the relative abundance of molecular ions at fairly specific DBE values was observed as the solvent was progressively switched to toluene. This enhanced abundance of molecular ions was likely dependent on molecular structure. Copyright 2010 American Society for Mass Spectrometry. Published by Elsevier Inc. All rights reserved.

  2. Molecular ions in comet tails

    International Nuclear Information System (INIS)

    Wyckoff, S.; Wehinger, P.A.

    1976-01-01

    Band intensities of the molecular ions CH + , CO + , N 2 + , and H 2 O + have been determined on an absolute scale from tail spectra of comet Kohoutek (1973f) and comet Bradfield (1974b). Photoionization and photodissociation rates have been computed for CH, CO, and N 2 . Also emission rate excitation g-factors for (1) photoionization plus excitation and (2) resonance fluorescence have been computed for the observed ions. It is shown that resonance fluorescence is the dominant excitation mechanism for observed comet tail ions at rapprox. =1 AU. Band system luminosities and molecular ion abundances within a projected nuclear distance rho 4 km have been determined for CH + , CO + , N 2 + , and H 2 O + in comet Kohoutek, and for H 2 O + in comet Bradfield. Estimates are also given for column densities of all observed ions at rhoapprox. =10 4 km on the tailward side of the coma. The observed H 2 O + column densities were found to be roughly the same in comet Kohoutek and comet Bradfield et equal heliocentric distances, while CO + was found to be approximately 100 times more abundant than H 2 O + , N 2 + , and CH + at rhoapprox. =10 4 km in comet Kohoutek. Finally, the relative abundances of the observed ions and of the presumed parent neutral species are briefly discussed

  3. Electron impact study of molecular ions of some benzyl derivatives

    International Nuclear Information System (INIS)

    Selim, E.T.; Rabia, M.A.; Fahmy, M.A.

    1992-01-01

    The ionization energies at threshold and values of higher energy levels for the molecular ions of benzyl alcohol, benzyl amine and benzyl cyanide are reported using electron impact technique. The first ionization energy values are found to be 8.26 eV (benzyl alcohol), 8.49 eV(benzyl amine)and 9.32 eV (benzyl cyanide). Some of the reported higher energy levels for the molecular ions are tentatively explained. The differences in the relative abundances for the main fragment ions are discussed and attributed to the effect of the different substituents - OH, -NH2 and -CN groups

  4. Effect of Ambipolar Diffusion on Ion Abundances in Contracting Protostellar Cores

    Science.gov (United States)

    Ciolek, Glenn E.; Mouschovias, Telemachos Ch.

    1998-09-01

    Numerical simulations and analytical solutions have established that ambipolar diffusion can reduce the dust-to-gas ratio in magnetically and thermally supercritical cores during the epoch of core formation. We study the effect that this has on the ion chemistry in contracting protostellar cores and present a simplified analytical method that allows one to calculate the ion power-law exponent k (≡d ln ni/d ln nn, where ni and nn are the ion and neutral densities, respectively) as a function of core density. We find that, as in earlier numerical simulations, no single value of k can adequately describe the ion abundance for nn 1/2 during the core formation epoch (densities principle, to determine whether ambipolar diffusion is responsible for core formation in interstellar molecular clouds. For densities >>105 cm-3, k is generally <<1/2.

  5. Molecular Ions in Ion Upflows and their Effects on Hot Atomic Oxygen Production

    Science.gov (United States)

    Foss, V.; Yau, A. W.; Shizgal, B.

    2017-12-01

    We present new direct ion composition observations of molecular ions in auroral ion upflows from the CASSIOPE Enhanced Polar Outflow Probe (e-POP). These observed molecular ions are N2+, NO+, and possibly O2+, and are found to occur at all e-POP altitudes starting at about 400 km, during auroral substorms and the different phases of magnetic storms, sometimes with upflow velocities exceeding a few hundred meters per second and abundances of 5-10%. The dissociative recombination of both O2+ and NO+ was previously proposed as an important source of hot oxygen atoms in the topside thermosphere [Hickey et al., 1995]. We investigate the possible effect of the observed molecular ions on the production of hot oxygen atoms in the storm and substorm-time auroral thermosphere. We present numerical solutions of the Boltzmann equation for the steady-state oxygen energy distribution function, taking into account both the production of the hot atoms and their subsequent collisional relaxation. Our result suggests the formation of a hot oxygen population with a characteristic temperature on the order of 0.3 eV and constituting 1-5% of the oxygen density near the exobase. We discuss the implication of this result in the context of magnetosphere-ionosphere-thermosphere coupling.

  6. Laser-cooled atomic ions as probes of molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Kenneth R.; Viteri, C. Ricardo; Clark, Craig R.; Goeders, James E.; Khanyile, Ncamiso B.; Vittorini, Grahame D. [Schools of Chemistry and Biochemistry, Computational Science and Engineering and Physics, Georgia Institute of Technology, Atlanta, GA 30332 (United States)

    2015-01-22

    Trapped laser-cooled atomic ions are a new tool for understanding cold molecular ions. The atomic ions not only sympathetically cool the molecular ions to millikelvin temperatures, but the bright atomic ion fluorescence can also serve as a detector of both molecular reactions and molecular spectra. We are working towards the detection of single molecular ion spectra by sympathetic heating spectroscopy. Sympathetic heating spectroscopy uses the coupled motion of two trapped ions to measure the spectra of one ion by observing changes in the fluorescence of the other ion. Sympathetic heating spectroscopy is a generalization of quantum logic spectroscopy, but does not require ions in the motional ground state or coherent control of the ion internal states. We have recently demonstrated this technique using two isotopes of Ca{sup +} [Phys. Rev. A, 81, 043428 (2010)]. Limits of the method and potential applications for molecular spectroscopy are discussed.

  7. Cooling of molecular ion beams

    International Nuclear Information System (INIS)

    Wolf, A.; Krohn, S.; Kreckel, H.; Lammich, L.; Lange, M.; Strasser, D.; Grieser, M.; Schwalm, D.; Zajfman, D.

    2004-01-01

    An overview of the use of stored ion beams and phase space cooling (electron cooling) is given for the field of molecular physics. Emphasis is given to interactions between molecular ions and electrons studied in the electron cooler: dissociative recombination and, for internally excited molecular ions, electron-induced ro-vibrational cooling. Diagnostic methods for the transverse ion beam properties and for the internal excitation of the molecular ions are discussed, and results for phase space cooling and internal (vibrational) cooling are presented for hydrogen molecular ions

  8. Formation and fragmentation of quadruply charged molecular ions by intense femtosecond laser pulses.

    Science.gov (United States)

    Yatsuhashi, Tomoyuki; Nakashima, Nobuaki

    2010-07-22

    We investigated the formation and fragmentation of multiply charged molecular ions of several aromatic molecules by intense nonresonant femtosecond laser pulses of 1.4 mum with a 130 fs pulse duration (up to 2 x 10(14) W cm(-2)). Quadruply charged states were produced for 2,3-benzofluorene and triphenylene molecular ion in large abundance, whereas naphthalene and 1,1'-binaphthyl resulted only in up to triply charged molecular ions. The laser wavelength was nonresonant with regard to the electronic transitions of the neutral molecules, and the degree of fragmentation was strongly correlated with the absorption of the singly charged cation radical. Little fragmentation was observed for naphthalene (off-resonant with cation), whereas heavy fragmentation was observed in the case of 1,1'-binaphthyl (resonant with cation). The degree of H(2) (2H) and 2H(2) (4H) elimination from molecular ions increased as the charge states increased in all the molecules examined. A striking difference was found between triply and quadruply charged 2,3-benzofluorene: significant suppression of molecular ions with loss of odd number of hydrogen was observed in the quadruply charged ions. The Coulomb explosion of protons in the quadruply charged state and succeeding fragmentation resulted in the formation of triply charged molecular ions with an odd number of hydrogens. The hydrogen elimination mechanism in the highly charged state is discussed.

  9. Molecular ion photofragment spectroscopy

    International Nuclear Information System (INIS)

    Bustamente, S.W.

    1983-11-01

    A new molecular ion photofragment spectrometer is described which features a supersonic molecular beam ion source and a radio frequency octapole ion trap interaction region. This unique combination allows several techniques to be applied to the problem of detecting a photon absorption event of a molecular ion. In particular, it may be possible to obtain low resolution survey spectra of exotic molecular ions by using a direct vibrational predissociation process, or by using other more indirect detection methods. The use of the spectrometer is demonstrated by measuring the lifetime of the O 2 + ( 4 π/sub u/) metastable state which is found to consist of two main components: the 4 π/sub 5/2/ and 4 π/sub -1/2/ spin components having a long lifetime (approx. 129 ms) and the 4 π/sub 3/2/ and 4 π/sub 1/2/ spin components having a short lifetime (approx. 6 ms)

  10. Discovery of energetic molecular ions (NO+ and O2+) in the storm time ring current

    International Nuclear Information System (INIS)

    Klecker, B.; Moebius, E.; Hovestadt, D.; Scholer, M.; Gloeckler, G.; Ipavich, F.M.

    1986-01-01

    A few hours after the onset of a large geomagnetic storm on September 4, 1984, energetic molecular ions in the mass range 28--32, predminantly NO + and O 2 + , have been discovered in the outer ring current at L--7. The data have been obtained with the time-of-flight spectrometer SULEICA on the AMPTE/IRM spacecraft. We find at 160 keV/e a mean abundance ratio of the molecular ions relative to O + ions of 0.031 +- 0.004. During quiet times no molecular ions are observed, the 1 sigma upper limit of the ratio derived by averaging over several quiet periods is 0.003. The observations demonstrate the injection of ionospheric plasma into the storm time ring current and the subsequent acceleration to energies of several hundred keV on a time scale of a few hours after the onset of the magnetic storm

  11. Determining the stereochemical structures of molecular ions by ''Coulomb-explosion'' techniques with fast (MeV) molecular ion beams

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1980-01-01

    Recent studies on the dissociation of fast (MeV) molecular ion beams in thin foils suggest a novel alternative approach to the determination of molecular ion structures. In this article we review some recent high-resolution studies on the interactions of fast molecular ion beams with solid and gaseous targets and indicate how such studies may be applied to the problem of determining molecular ion structures. The main features of the Coulomb explosion of fast-moving molecular ion projectiles and the manner in which Coulomb-explosion techniques may be applied to the problem (difficult to attack by more conventional means) of determining the stereochemical structures of molecular ions has been described in this paper. Examples have been given of early experiments designed to elicit structure information. The techniques are still in their infancy, and it is to be expected that as both the technology and the analysis are refined, the method will make valuable contributions to the determination of molecular ion structures

  12. Electron-impact excitation of molecular ions

    International Nuclear Information System (INIS)

    Neufeld, D.A.; Dalgarno, A.

    1989-01-01

    A simple expression is derived that relates the rate coefficient for dipole-allowed electron-impact excitation of a molecular ion in the Coulomb-Born approximation to the Einstein A coefficient for the corresponding radiative decay. Results are given for several molecular ions of astrophysical interest. A general analytic expression is obtained for the equilibrium rotational level populations in the ground vibrational state of any molecular ion excited by collisions with electrons. The expression depends only upon the electron temperature, the electron density, and the rotational constant of the molecular ion. A similar expression is obtained for neutral polar molecules

  13. Energetic atomic and molecular ions of ionospheric origin observed in distant magnetotail flow-reversal events

    Science.gov (United States)

    Christon, S. P.; Gloeckler, G.; Williams, D. J.; Mukai, T.; Mcentire, R. W.; Jacquey, C.; Angelopoulos, V.; Lui, A. T. Y.; Kokubun, S.; Fairfield, D. H.

    1994-01-01

    Energetic atomic (O(+1) and N(+1)) and molecular (O2(+1), NO(+1), and N2(+1)) ions of ionospheric origin were observed in Earth's magnetotail at X approximately -146 R(sub E) during two plasma sheet sunward/tailward flow-reversal events measured by instruments on the GEOTAIL spacecraft. These events were associated with concurrent ground-measured geomagnetic disturbance intensification at auroral-and mid-latitudes (Kp = 7(-)). Energetic ions in the sunward-component and tailward flows were from both the solar wind and ionosphere. Plasma and energetic ions participated in the flows. During tailward flow, ionospheric origin ion abundance ratios at approximately 200-900 km/s in the rest frame were N(+1)/O(+1) = approximately 25-30% and ((O2(+1), NO(+1), and N2(+1))/O(+1) = approximately 1-2%. We argue that tailward flow most likely initiated approximately 80-100 R(sub E) tailward of Earth and molecular ions were in the plasma sheet prior to geomagnetic intensification onset.

  14. GASEOUS CO ABUNDANCE-AN EVOLUTIONARY TRACER FOR MOLECULAR CLOUDS

    Energy Technology Data Exchange (ETDEWEB)

    Liu Tie; Wu Yuefang; Zhang Huawei, E-mail: liutiepku@gmail.com, E-mail: ywu@pku.edu.cn [Department of Astronomy, Peking University, Beijing 100871 (China)

    2013-09-20

    Planck cold clumps are among the most promising objects to investigate the initial conditions of the evolution of molecular clouds. In this work, by combing the dust emission data from the survey of the Planck satellite with the molecular data of {sup 12}CO/{sup 13}CO/C{sup 18}O (1-0) lines from observations with the Purple Mountain Observatory 13.7 m telescope, we investigate the CO abundance, CO depletion, and CO-to-H{sub 2} conversion factor of 674 clumps in the early cold cores sample. The median and mean values of the CO abundance are 0.89 Multiplication-Sign 10{sup -4} and 1.28 Multiplication-Sign 10{sup -4}, respectively. The mean and median of CO depletion factor are 1.7 and 0.9, respectively. The median value of X{sub CO-to-H{sub 2}} for the whole sample is 2.8 Multiplication-Sign 10{sup 20} cm{sup -2} K{sup -1} km{sup -1} s. The CO abundance, CO depletion factor, and CO-to-H{sub 2} conversion factor are strongly (anti-)correlated to other physical parameters (e.g., dust temperature, dust emissivity spectral index, column density, volume density, and luminosity-to-mass ratio). To conclude, the gaseous CO abundance can be used as an evolutionary tracer for molecular clouds.

  15. High energy radiation fluences in the ISS-USLab: Ion discrimination and particle abundances

    International Nuclear Information System (INIS)

    Zaconte, Veronica; Casolino, Marco; Di Fino, Luca; La Tessa, Chiara; Larosa, Marianna; Narici, Livio; Picozza, Piergiorgio

    2010-01-01

    The ALTEA (Anomalous Long Term Effects on Astronauts) detector was used to characterize the radiation environment inside the USLab of the International Space Station (ISS), where it measured the abundances of ions from Be to Fe. We compare the ALTEA results with Alteino results obtained in the PIRS module of the Russian segment of the ISS, and normalize to the high energy Si abundances given by Simpson. These are the first particle spectral measurements, which include ions up to Fe, performed in the USLab. The small differences observed between those made inside the USLab and the Simpson abundances can be attributed to the transport through the spacecraft hull. However, the low abundance of Fe cannot be attributed to only this process.

  16. Laser induced fluorescence of trapped molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Grieman, F.J.

    1979-10-01

    An experimental apparatus for obtaining the optical spectra of molecular ions is described. The experimental technique includes the use of three dimensional ion trapping, laser induced fluorescence, and gated photon counting methods. The ions, which are produced by electron impact, are confined in a radio-frequency quadrupole ion trap of cylindrical design. Because the quadrupole ion trap allows mass selection of the molecular ion desired for study, the analysis of the spectra obtained is greatly simplified. The ion trap also confines the ions to a region easily probed by a laser beam. 18 references.

  17. Laser induced fluorescence of trapped molecular ions

    International Nuclear Information System (INIS)

    Grieman, F.J.

    1979-10-01

    An experimental apparatus for obtaining the optical spectra of molecular ions is described. The experimental technique includes the use of three dimensional ion trapping, laser induced fluorescence, and gated photon counting methods. The ions, which are produced by electron impact, are confined in a radio-frequency quadrupole ion trap of cylindrical design. Because the quadrupole ion trap allows mass selection of the molecular ion desired for study, the analysis of the spectra obtained is greatly simplified. The ion trap also confines the ions to a region easily probed by a laser beam. 18 references

  18. Production and sympathetic cooling of complex molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chaobo

    2008-06-24

    This thesis reports on experimental and theoretical studies of the sympathetic cooling of complex molecular ions demonstrating that this general method for cooling atomic and molecular ions is reliable and efficient. For this purpose, complex molecular ions and barium ions have been confined simultaneously in a linear Paul trap. The complex molecular ions are generated in an electrospray ionization system and transferred to the trap via a 2 m long octopole ion guide. These molecular ions are pre-cooled by room temperature helium buffer gas so that they can be captured by the trap. The atomic barium ions are loaded from a barium evaporator oven and are laser-cooled by a 493 nm cooling laser and a 650 nm repumping laser. Due to the mutual Coulomb interaction among these charged particles, the kinetic energy of the complex molecular ions can be reduced significantly. In our experiments we have demonstrated the sympathetic cooling of various molecules (CO{sub 2}, Alexa Fluor 350, glycyrrhetinic acid, cytochrome c) covering a wide mass range from a few tens to 13000 amu. In every case the molecular ions could be cooled down to millikelvin temperatures. Photo-chemical reactions of the {sup 138}Ba{sup +} ions in the ({sup 2}P{sub 1/2}) excited state with gases such as O{sub 2}, CO{sub 2}, or N{sub 2}O, could be observed. If the initial {sup 138}Ba{sup +} ion ensemble is cold, the produced {sup 138}BaO{sup +} ions are cold as well, with a similar temperature as the laser-cooled barium ions (a few tens of millikelvin). The back-reaction of {sup 138}BaO{sup +} ions with neutral CO to {sup 138}Ba{sup +} is possible and was observed in our experiments as well. A powerful molecular dynamics (MD) simulation program has been developed. With this program dynamic properties of ion ensembles, such as sympathetic interactions or heating effects, have been investigated and experimental results have been analyzed to obtain, for example, ion numbers and temperatures. Additionally, the

  19. Production and sympathetic cooling of complex molecular ions

    International Nuclear Information System (INIS)

    Zhang, Chaobo

    2008-01-01

    This thesis reports on experimental and theoretical studies of the sympathetic cooling of complex molecular ions demonstrating that this general method for cooling atomic and molecular ions is reliable and efficient. For this purpose, complex molecular ions and barium ions have been confined simultaneously in a linear Paul trap. The complex molecular ions are generated in an electrospray ionization system and transferred to the trap via a 2 m long octopole ion guide. These molecular ions are pre-cooled by room temperature helium buffer gas so that they can be captured by the trap. The atomic barium ions are loaded from a barium evaporator oven and are laser-cooled by a 493 nm cooling laser and a 650 nm repumping laser. Due to the mutual Coulomb interaction among these charged particles, the kinetic energy of the complex molecular ions can be reduced significantly. In our experiments we have demonstrated the sympathetic cooling of various molecules (CO 2 , Alexa Fluor 350, glycyrrhetinic acid, cytochrome c) covering a wide mass range from a few tens to 13000 amu. In every case the molecular ions could be cooled down to millikelvin temperatures. Photo-chemical reactions of the 138 Ba + ions in the ( 2 P 1/2 ) excited state with gases such as O 2 , CO 2 , or N 2 O, could be observed. If the initial 138 Ba + ion ensemble is cold, the produced 138 BaO + ions are cold as well, with a similar temperature as the laser-cooled barium ions (a few tens of millikelvin). The back-reaction of 138 BaO + ions with neutral CO to 138 Ba + is possible and was observed in our experiments as well. A powerful molecular dynamics (MD) simulation program has been developed. With this program dynamic properties of ion ensembles, such as sympathetic interactions or heating effects, have been investigated and experimental results have been analyzed to obtain, for example, ion numbers and temperatures. Additionally, the feasibility of nondestructive spectroscopy via an optical dipole excitation

  20. Understanding Molecular Ion-Neutral Atom Collisions for the Production of Ultracold Molecular Ions

    Science.gov (United States)

    2016-06-06

    2012): 0. doi: 10.1103/PhysRevLett.109.223002 Kuang Chen, Scott T. Sullivan, Wade G. Rellergert, Eric R. Hudson. Measurement of the Coulomb Logarithm...or fellowships for further studies in science, mathematics, engineering or technology fields: Student Metrics This section only applies to graduating...clouds of Ba+ ions and Ca atoms. Due to the strong Coulomb interaction, the Ba+ ions quickly cool the molecular ion translation motion, while the

  1. Recharging of a screened ion on the molecular ion

    International Nuclear Information System (INIS)

    Karbovanets, M.I.; Lazur, V.Yu.; Yudin, G.L.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Obninsk. Fiziko-Ehnergeticheskij Inst.)

    1987-01-01

    Charge exchange of a screened ion on a molecular ion is studied in the Oppenheimer-Brinkman-Cramers approximation. To calculate ion exchange probabilities and cross sections summed over the final degenerated electron states method of Green functions analogous to that applied earlier in the direct Coulomb excitation theory and atomic ionization is developed

  2. Molecular ions, Rydberg spectroscopy and dynamics

    International Nuclear Information System (INIS)

    Jungen, Ch.

    2015-01-01

    Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering

  3. Molecular ions, Rydberg spectroscopy and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Jungen, Ch. [Laboratoire Aimé Cotton, Université de Paris-Sud, 91405 Orsay (France)

    2015-01-22

    Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering.

  4. Molecular and negative ion production by a standard electron cyclotron resonance ion source

    Energy Technology Data Exchange (ETDEWEB)

    Racz, R. [Institute of Nuclear Research (ATOMKI), Bem ter 18/c, H-4026 Debrecen (Hungary); University of Debrecen, Egyetem ter 1, H-4010 Debrecen (Hungary); Biri, S.; Juhasz, Z.; Sulik, B. [Institute of Nuclear Research (ATOMKI), Bem ter 18/c, H-4026 Debrecen (Hungary); Palinkas, J. [University of Debrecen, Egyetem ter 1, H-4010 Debrecen (Hungary)

    2012-02-15

    Molecular and negative ion beams, usually produced in special ion sources, play an increasingly important role in fundamental and applied atomic physics. The ATOMKI-ECRIS is a standard ECR ion source, designed to provide highly charged ion (HCI) plasmas and beams. In the present work, H{sup -}, O{sup -}, OH{sup -}, O{sub 2}{sup -}, C{sup -}, C{sub 60}{sup -} negative ions and H{sub 2}{sup +}, H{sub 3}{sup +}, OH{sup +}, H{sub 2}O{sup +}, H{sub 3}O{sup +}, O{sub 2}{sup +} positive molecular ions were generated in this HCI-ECRIS. Without any major modification in the source and without any commonly applied tricks (such as usage of cesium or magnetic filter), negative ion beams of several {mu}A and positive molecular ion beams in the mA range were successfully obtained.

  5. Channeling of molecular ions with relativistic energy

    International Nuclear Information System (INIS)

    Azuma, Toshiyuki; Muranaka, Tomoko; Kondo, Chikara; Hatakeyama, Atsushi; Komaki, Kenichiro; Yamazaki, Yasunori; Takabayashi, Yuichi; Murakami, Takeshi; Takada, Eiichi

    2003-01-01

    When energetic ions are injected into a single crystal parallel to a crystal axis or plane, they proceed in an open space guided by the crystal potential without colliding with atoms in the atomic plane or string, which is called channeling. We aimed to study dynamics of molecular ions, H 2 + , of 160 MeV/u and their fragment ions, H + ions in a Si crystal under the channeling condition. The molecular ions, H 2 + , are soon ionized, i.e. electron-stripped in the crystal, and a pair of bare nuclei, H + ions, travels in the crystal potential with mutual Coulomb repulsion. We developed a 2D position sensitive detector for the angular-distribution measurement of the H + ions transmitted through the crystal, and observed the detailed angular distribution. In addition we measured the case of H + on incidence for comparison. As a result, the channeled component and non-channeling were clearly separated. The incident angular divergence is critical to discuss the effect of Coulomb explosion of molecular H 2 + ions. (author)

  6. Solvent Composition-Dependent Signal-Reduction of Molecular Ions Generated from Aromatic Compounds in (+) Atmospheric Pressure Photo Ionization Mass Spectrometry.

    Science.gov (United States)

    Lee, Seulgidaun; Ahmed, Arif; Kim, Sunghwan

    2018-03-30

    The ionization process is essential for successful mass spectrometry (MS) analysis because of its influence on selectivity and sensitivity. In particular, certain solvents reduce the ionization of the analyte, thereby reducing the overall sensitivity in APPI. Since the sensitivity varies greatly depending on the solvents, a fundamental understanding of the mechanism is required. Standard solutions were analyzed by (+) Atmospheric pressure photo ionization (APPI) QExactive ion trap mass spectrometer (Thermo Scientific). Each solution was infused directly to the APPI source at a flow rate 100 μl/min and the APPI source temperature was 300 °C. Other operating mass spectrometric parameters were maintained under the same conditions. Quantum mechanical calculations were carried out using the Gaussian 09 suite program. Density functional theory was used to calculate the reaction enthalpies (∆H) of reaction between toluene and other solvents. The experimental and theoretical results showed good agreement. The abundances of analyte ions were well correlated with the calculated ∆H values. Therefore, the results strongly support the suggested signal reduction mechanism. In addition, linear correlations between the abundance of toluene and analyte molecular ions were observed, which also supports the suggested mechanism. A solvent composition-dependent signal reduction mechanism was suggested and evaluated for the (+) atmospheric pressure photo ionization (APPI) mass spectrometry analysis of poly-aromatic hydrocarbons (PAHs) generating mainly molecular ions. Overall, the evidence provided in this work suggests that reactions between solvent cluster(s) and toluene molecular ions are responsible for the observed signal reductions. This article is protected by copyright. All rights reserved.

  7. Desorption of Cs+ ions with fast incident atomic and molecular ions

    International Nuclear Information System (INIS)

    Salehpour, M.; Hunt, J.E.; Tou, L.C.; Hedin, A.; Sundqvist, B.

    1988-01-01

    Preliminary results on desorption yield measurements of secondary Cs + ions, desorbed as a result of the impact of C + , O + , CO + , O 2 + , CO 2 + and C 4 H 9 + incident ions, in the energy range of 950 keV--3.5 MeV are presented. Molecular beams are found to give high yields of secondary Cs + as a result of impact of O 2 + compared to O + incident ions, indicate no ''collective'' molecular effects. 23 refs., 1 fig

  8. Dissociative recombination of small molecular ions

    International Nuclear Information System (INIS)

    Mul, P.M.

    1981-01-01

    In this thesis an analysis is given of merged electron-ion beam experiment and work on dissociative recombination of molecular ions and electrons is described. Chapter II covers a brief introduction of the theory of dissociative recombination. In chapter III, a description is given of the merged electron-ion beam experiment and a method is described which allows the determination of the mean angle between the electron and ion trajectories in a merged electron-ion beam experiment. In chapter IV a paper on the three dominant atmospheric diatomic ions NO + , O 2 + and N 2 + is presented and in chapter V the dissociative recombination for N 2 H + and N 2 D + is discussed. In chapter VI two papers on the polyatomic ions of the carbon-containing molecular ions are presented, and in chapter VII a letter with some results of the work presented in more detail in the chapters IV, V and VI is presented. The magnitude and the energy dependence of the cross-section measured by the merged beam technique and by other techniques is compared and discussed. (Auth.)

  9. Microwave quantum logic spectroscopy and control of molecular ions

    DEFF Research Database (Denmark)

    Shi, M.; F. Herskind, P.; Drewsen, M.

    2013-01-01

    the rotational state of a molecular ion and the electronic state of an atomic ion. In this setting, the atomic ion is used for read-out of the molecular ion state, in a manner analogous to quantum logic spectroscopy based on Raman transitions. In addition to high-precision spectroscopy, this setting allows...... for rotational ground state cooling, and can be considered as a candidate for the quantum information processing with polar molecular ions. All elements of our proposal can be realized with currently available technology....

  10. Physics with fast molecular-ion beams

    International Nuclear Information System (INIS)

    Kanter, E.P.

    1980-01-01

    Fast (MeV) molecular-ion beams provide a unique source of energetic projectile nuclei which are correlated in space and time. The recognition of this property has prompted several recent investigations of various aspects of the interactions of these ions with matter. High-resolution measurements on the fragments resulting from these interactions have already yielded a wealth of new information on such diverse topics as plasma oscillations in solids and stereochemical structures of molecular ions as well as a variety of atomic collision phenomena. The general features of several such experiments will be discussed and recent results will be presented

  11. Static secondary ion mass spectrometry for organic and inorganic molecular analysis in solids

    International Nuclear Information System (INIS)

    Ham, Rita van; Vaeck, Luc van; Adriaens, Annemie; Adams, Freddy

    2003-01-01

    The use of mass spectra in secondary ion mass spectrometry (S-SIMS) to characterise the molecular composition of inorganic and organic analytes at the surface of solid samples is investigated. Methodological aspects such as mass resolution, mass accuracy, precision and accuracy of isotope abundance measurements, influence of electron flooding and sample morphology are addressed to assess the possibilities and limitations that the methodology can offer to support the structural assignment of the detected ions. The in-sample and between-sample reproducibility of relative peak intensities under optimised conditions is within 10%, but experimental conditions and local hydration, oxidation or contamination can drastically affect the mass spectra. As a result, the use of fingerprinting for identification becomes compromised. Therefore, the preferred way of interpretation becomes the deductive structural approach, based on the use of the empirical desorption-ionisation model. This approach is shown to allow the molecular composition of inorganic and organic components at the surface of solids to be characterised. Examples of inorganic speciation and identification of organic additives with unknown composition in inorganic salt mixtures are given. The methodology is discussed in terms of foreseen developments with respect to the use of polyatomic primary ions

  12. Adiabatic Cooling for Rovibrational Spectroscopy of Molecular Ions

    DEFF Research Database (Denmark)

    Fisher, Karin

    2017-01-01

    The field of cold molecular ions is a fast growing one, with applications in high resolution spectroscopy and metrology, the search for time variations of fundamental constants, cold chemistry and collisions, and quantum information processing, to name a few. The study of single molecular ions...... is attractive as it enables one to push the limits of spectroscopic accuracy. Non-destructive spectroscopic detection of molecular ions can be achieved by co-trapping with an easier to detect atomic ion. The ion chain has coupled motion, and transitions which change both the internal and motional states...... to the measured heating rates, almost perfectly fitting existing heating rate theory. Further, the same model successfully predicted the heating rates of the in-phase mode of a two-ion crystal, indicating that we can use it to predict the heating rates in experiments on molecule-atom chains. Adiabatic cooling...

  13. Seasonal abundance and molecular identification of West Nile virus ...

    African Journals Online (AJOL)

    Seasonal abundance and molecular identification of West Nile virus vectors, Culex pipens and Culex ... Background: West Nile virus (WNV) infection, is an arbovirus infection with high morbidity and mortality, the vector respon- sible for both human ... Major diseases transmitted are known as Arboviral dis- eases because ...

  14. Atomic and molecular physics with ion storage rings

    International Nuclear Information System (INIS)

    Larsson, M.

    1995-01-01

    Advances in ion-source, accelerator and beam-cooling technology have made it possible to produce high-quality beams of atomic ions in arbitrary charged states as well as molecular and cluster ions are internally cold. Ion beams of low emittance and narrow momentum spread are obtained in a new generation of ion storage-cooler rings dedicated to atomic and molecular physics. The long storage times (∼ 5 s ≤ τ ≤ days) allow the study of very slow processes occurring in charged (positive and negative) atoms, molecules and clusters. Interactions of ions with electrons and/or photons can be studied by merging the stored ion beam with electron and laser beams. The physics of storage rings spans particles having a charge-to-mass ratio ranging from 60 + and C 70 + ) to 0.4 - 1.0 (H + , D + , He 2+ , ..., U 92+ ) and collision processes ranging from <1 meV to ∼ 70 GeV. It incorporates, in addition to atomic and molecular physics, tests of fundamental physics theories and atomic physics bordering on nuclear and chemical physics. This exciting development concerning ion storage rings has taken place within the last five to six years. (author)

  15. Impact of energetic cosmic-ray ions on astrophysical ice grains

    International Nuclear Information System (INIS)

    Mainitz, Martin; Anders, Christian; Urbassek, Herbert M.

    2017-01-01

    Highlights: • We use the REAX potential to model dissociations and reactions. • An ice grain consisting of a mixture of small molecules is considered. • The passage of a cosmic-ray ion initiates an ion track. • The track induces a shock wave and disintegrates the grain. • Abundant fragments and reaction products are detected. - Abstract: Using molecular-dynamics simulation with REAX potentials, we study the consequences of cosmic-ray ion impact on ice grains. The grains are composed of a mixture of H_2O, CO_2, NH_3, and CH_3OH molecules. Due to the high energy deposition of the cosmic-ray ion, 5 keV/nm, a strong pressure wave runs through the grain, while the interior of the ion track gasifies. Abundant molecular dissociations occur; reactions of the fragments form a variety of novel molecular product species.

  16. An ion cooling and state characterization apparatus for studies of molecular ion dissociative interactions

    International Nuclear Information System (INIS)

    Deng, Shihu; Vane, C R; Bannister, M E; Havener, C C; Meyer, F W; Krause, H F; Hettich, R L; Goeringer, D E; Van Berkel, G J

    2009-01-01

    An experimental capability is being developed at the Oak Ridge National Laboratory Multi-Charged Ion Research Facility (ORNL MIRF) to enable stored cooling and state characterization of molecular ions of essentially any mass. Ions selected from a variety of available sources are injected from the side into a 1.5 meter long electrostatic mirror trap, where excited internal states are cooled by radiative cooling. An electron beam target located near the middle of the ion-trap region, coupled with neutral fragment imaging detector systems at each end of the trap, permits state-specific studies of electron-molecular ion dissociation.

  17. Molecular Abundances in the Circumstellar Envelope of Oxygen-Rich Supergiant VY Canis Majoris

    Science.gov (United States)

    Edwards, Jessica L.; Ziurys, Lucy

    2014-06-01

    A complete set of molecular abundances have been established for the Oxygen-rich circumstellar envelope (CSE) surrounding the supergiant star VY Canis Majoris (VY CMa). These data were obtained from The Arizona Radio Observatory (ARO) 1-mm spectral line survey of this object using the ARO Sub-millimeter Telescope (SMT), as well as complimentary transitions taken with the ARO 12-meter. The non-LTE radiative transfer code ESCAPADE has been used to obtain the molecular abundances and distributions in VY CMa, including modeling of the various asymmetric outflow geometries in this source. For example, SO and SO2 were determined to arise from five distinct outflows, four of which are asymmetric with respect to the central star. Abundances of these two sulfur-bearing molecules range from 3 x 10-8 - 2.5 x 10-7 for the various outflows. Similar results will be presented for molecules like CS, SiS, HCN, and SiO, as well as more exotic species like NS, PO, AlO, and AlOH. The molecular abundances between the various outflows will be compared and implications for supergiant chemistry will be discussed.

  18. Comparison of single-ion molecular dynamics in common solvents

    Science.gov (United States)

    Muralidharan, A.; Pratt, L. R.; Chaudhari, M. I.; Rempe, S. B.

    2018-06-01

    Laying a basis for molecularly specific theory for the mobilities of ions in solutions of practical interest, we report a broad survey of velocity autocorrelation functions (VACFs) of Li+ and PF6- ions in water, ethylene carbonate, propylene carbonate, and acetonitrile solutions. We extract the memory function, γ(t), which characterizes the random forces governing the mobilities of ions. We provide comparisons controlling for the effects of electrolyte concentration and ion-pairing, van der Waals attractive interactions, and solvent molecular characteristics. For the heavier ion (PF6-), velocity relaxations are all similar: negative tail relaxations for the VACF and a clear second relaxation for γ (t ), observed previously also for other molecular ions and with n-pentanol as the solvent. For the light Li+ ion, short time-scale oscillatory behavior masks simple, longer time-scale relaxation of γ (t ). But the corresponding analysis of the solventberg Li+(H2O)4 does conform to the standard picture set by all the PF6- results.

  19. Multifactorial Understanding of Ion Abundance in Tandem Mass Spectrometry Experiments.

    Science.gov (United States)

    Fazal, Zeeshan; Southey, Bruce R; Sweedler, Jonathan V; Rodriguez-Zas, Sandra L

    2013-01-29

    In a bottom-up shotgun approach, the proteins of a mixture are enzymatically digested, separated, and analyzed via tandem mass spectrometry. The mass spectra relating fragment ion intensities (abundance) to the mass-to-charge are used to deduce the amino acid sequence and identify the peptides and proteins. The variables that influence intensity were characterized using a multi-factorial mixed-effects model, a ten-fold cross-validation, and stepwise feature selection on 6,352,528 fragment ions from 61,543 peptide ions. Intensity was higher in fragment ions that did not have neutral mass loss relative to any mass loss or that had a +1 charge state. Peptide ions classified for proton mobility as non-mobile had lowest intensity of all mobility levels. Higher basic residue (arginine, lysine or histidine) counts in the peptide ion and low counts in the fragment ion were associated with lower fragment ion intensities. Higher counts of proline in peptide and fragment ions were associated with lower intensities. These results are consistent with the mobile proton theory. Opposite trends between peptide and fragment ion counts and intensity may be due to the different impact of factor under consideration at different stages of the MS/MS experiment or to the different distribution of observations across peptide and fragment ion levels. Presence of basic residues at all three positions next to the fragmentation site was associated with lower fragment ion intensity. The presence of proline proximal to the fragmentation site enhanced fragmentation and had the opposite trend when located distant from the site. A positive association between fragment ion intensity and presence of sulfur residues (cysteine and methionine) on the vicinity of the fragmentation site was identified. These results highlight the multi-factorial nature of fragment ion intensity and could improve the algorithms for peptide identification and the simulation in tandem mass spectrometry experiments.

  20. Impact of energetic cosmic-ray ions on astrophysical ice grains

    Energy Technology Data Exchange (ETDEWEB)

    Mainitz, Martin; Anders, Christian; Urbassek, Herbert M., E-mail: urbassek@rhrk.uni-kl.de

    2017-02-15

    Highlights: • We use the REAX potential to model dissociations and reactions. • An ice grain consisting of a mixture of small molecules is considered. • The passage of a cosmic-ray ion initiates an ion track. • The track induces a shock wave and disintegrates the grain. • Abundant fragments and reaction products are detected. - Abstract: Using molecular-dynamics simulation with REAX potentials, we study the consequences of cosmic-ray ion impact on ice grains. The grains are composed of a mixture of H{sub 2}O, CO{sub 2}, NH{sub 3}, and CH{sub 3}OH molecules. Due to the high energy deposition of the cosmic-ray ion, 5 keV/nm, a strong pressure wave runs through the grain, while the interior of the ion track gasifies. Abundant molecular dissociations occur; reactions of the fragments form a variety of novel molecular product species.

  1. Mean excitation energies for molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, Phillip W.K.; Sauer, Stephan P.A. [Department of Chemistry, University of Copenhagen, Copenhagen (Denmark); Oddershede, Jens [Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Odense (Denmark); Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, FL (United States); Sabin, John R., E-mail: sabin@qtp.ufl.edu [Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Odense (Denmark); Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, FL (United States)

    2017-03-01

    The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.

  2. Understanding Molecular-Ion Neutral Atom Collisions for the Production of Ultracold Molecular Ions

    Science.gov (United States)

    2014-02-03

    SECURITY CLASSIFICATION OF: This project was superseded and replaced by another ARO-funded project of the same name, which is still continuing. The goal...cooled atoms," IOTA -COST Workshop on molecular ions, Arosa, Switzerland. 5. E.R. Hudson, "Sympathetic cooling of molecules with laser cooled

  3. Hydrocarbons and fuels analyses with the supersonic gas chromatography mass spectrometry--the novel concept of isomer abundance analysis.

    Science.gov (United States)

    Fialkov, Alexander B; Gordin, Alexander; Amirav, Aviv

    2008-06-27

    Hydrocarbon analysis with standard GC-MS is confronted by the limited range of volatile compounds amenable for analysis and by the similarity of electron ionization mass spectra for many compounds which show weak or no molecular ions for heavy hydrocarbons. The use of GC-MS with supersonic molecular beams (Supersonic GC-MS) significantly extends the range of heavy hydrocarbons that can be analyzed, and provides trustworthy enhanced molecular ion to all hydrocarbons. In addition, unique isomer mass spectral features are obtained in the ionization of vibrationally cold hydrocarbons. The availability of molecular ions for all hydrocarbons results in the ability to obtain unique chromatographic isomer distribution patterns that can serve as a new method for fuel characterization and identification. Examples of the applicability and use of this novel isomer abundance analysis (IAA) method to diesel fuel, kerosene and oil analyses are shown. It is suggested that in similarity to the "three ions method" for identification purposes, three isomer abundance patterns can serve for fuel characterization. The applications of the Supersonic GC-MS for engine motor oil analysis and transformer oil analysis are also demonstrated and discussed, including the capability to achieve fast 1-2s sampling without separation for oil and fuel fingerprinting. The relatively fast analysis of biodiesel is described, demonstrating the provision of molecular ions to heavy triglycerides. Isomer abundance analysis with the Supersonic GC-MS could find broad range of applications including petrochemicals and fuel analysis, arson analysis, environmental oil/fuel spill analysis, fuel adulteration analysis and motor oil analysis.

  4. Recent work with fast molecular-ion beams at Argonne National Laboratory

    International Nuclear Information System (INIS)

    Cooney, P.J.; Gemmell, D.S.; Groeneveld, K.O.; Kanter, E.P.; Pietsch, W.J.; Vager, Z.; Zabransky, B.J.

    1979-01-01

    Research in these areas during 1979 is summarized: (a) studies of molecular-ion dissociation in gaseous targets, (b) developing an understanding of the origins of central peaks and of the two phenomena of the transmission of fast molecular ions through thin foil targets and of the production of neutral fragments from collision-induced dissociation of fast molecular projectiles, (c) studies exploring the extent to which high-resolution measurements on dissociation fragments can be used to determine the stereochemical structures of the molecular ions in the incident beam, (d) extensive modifications to the beam-line and apparatus at the 4-MV Dynamitron so as to permit a wide variety of coincidence measurements on fragments from collision-induced molecular-ion dissociation

  5. Amorphous molecular junctions produced by ion irradiation on carbon nanotubes

    International Nuclear Information System (INIS)

    Wang Zhenxia; Yu Liping; Zhang Wei; Ding Yinfeng; Li Yulan; Han Jiaguang; Zhu Zhiyuan; Xu Hongjie; He Guowei; Chen Yi; Hu Gang

    2004-01-01

    Experiments and molecular dynamics have demonstrated that electron irradiation could create molecular junctions between crossed single-wall carbon nanotubes. Recently molecular dynamics computation predicted that ion irradiation could also join single-walled carbon nanotubes. Employing carbon ion irradiation on multi-walled carbon nanotubes, we find that these nanotubes evolve into amorphous carbon nanowires, more importantly, during the process of which various molecular junctions of amorphous nanowires are formed by welding from crossed carbon nanotubes. It demonstrates that ion-beam irradiation could be an effective way not only for the welding of nanotubes but also for the formation of nanowire junctions

  6. Geometric and electronic structures of molecular ions from high energy collisions

    International Nuclear Information System (INIS)

    Groeneveld, K.O.

    1983-01-01

    This chapter examines the characteristics of heavy ion collision and of beam foil spectroscopy. It discusses the kinematic consequences of the high energies and presents results from ''Coulomb explosion'' and structure determination of molecular ions. It demonstrates that studies of molecular ions with accelerators can provide electronic and geometric structure information of molecules or molecular ions and points out that the understanding of the microscopic processes at such high energies is incomplete and needs further experimental and theoretical efforts

  7. Origin of CH+ in diffuse molecular clouds. Warm H2 and ion-neutral drift

    Science.gov (United States)

    Valdivia, Valeska; Godard, Benjamin; Hennebelle, Patrick; Gerin, Maryvonne; Lesaffre, Pierre; Le Bourlot, Jacques

    2017-04-01

    Context. Molecular clouds are known to be magnetised and to display a turbulent and complex structure where warm and cold phases are interwoven. The turbulent motions within molecular clouds transport molecules, and the presence of magnetic fields induces a relative velocity between neutrals and ions known as the ion-neutral drift (vd). These effects all together can influence the chemical evolution of the clouds. Aims: This paper assesses the roles of two physical phenomena which have previously been invoked to boost the production of CH+ under realistic physical conditions: the presence of warm H2 and the increased formation rate due to the ion-neutral drift. Methods: We performed ideal magnetohydrodynamical (MHD) simulations that include the heating and cooling of the multiphase interstellar medium (ISM), and where we treat dynamically the formation of the H2 molecule. In a post-processing step we compute the abundances of species at chemical equilibrium using a solver that we developed. The solver uses the physical conditions of the gas as input parameters, and can also prescribe the H2 fraction if needed. We validate our approach by showing that the H2 molecule generally has a much longer chemical evolution timescale compared to the other species. Results: We show that CH+ is efficiently formed at the edge of clumps, in regions where the H2 fraction is low (0.3-30%) but nevertheless higher than its equilibrium value, and where the gas temperature is high (≳ 300 K). We show that warm and out of equilibrium H2 increases the integrated column densities of CH+ by one order of magnitude up to values still 3-10 times lower than those observed in the diffuse ISM. We balance the Lorentz force with the ion-neutral drag to estimate the ion-drift velocities from our ideal MHD simulations. We find that the ion-neutral drift velocity distribution peaks around 0.04 km s-1, and that high drift velocities are too rare to have a significant statistical impact on the

  8. HERSCHEL OBSERVATIONS REVEAL ANOMALOUS MOLECULAR ABUNDANCES TOWARD THE GALACTIC CENTER

    Energy Technology Data Exchange (ETDEWEB)

    Sonnentrucker, P. [Space Telescope Science Institute, Baltimore, MD 21218 (United States); Neufeld, D. A.; Indriolo, N. [Physics and Astronomy Department, Johns Hopkins University, Baltimore, MD 21218 (United States); Gerin, M.; De Luca, M. [LERMA-LRA, UMR 8112 du CNRS, Observatoire de Paris, Ecole Normale Superieure, UPMC and UCP, 24 rue Lhomond, F-75231, Paris Cedex 05 (France); Lis, D. C. [Astronomy Department, California Institute of Technology, Pasadena, CA 91125 (United States); Goicoechea, J. R., E-mail: sonnentr@stsci.edu [Centro de Astrobiologia, CSIC/INTA, E-28850, Madrid (Spain)

    2013-01-20

    We report the Herschel detections of hydrogen fluoride (HF) and para-water (p-H{sub 2}O) in gas intercepting the sight lines to two well-studied molecular clouds in the vicinity of the Sgr A complex: G-0.02-0.07 (the {sup +}50 km s{sup -1} cloud{sup )} and G-0.13-0.08 (the {sup +}20 km s{sup -1} cloud{sup )}. Toward both sight lines, HF and water absorption components are detected over a wide range of velocities covering {approx}250 km s{sup -1}. For all velocity components with V{sub LSR} > -85 km s{sup -1}, we find that the HF and water abundances are consistent with those measured toward other sight lines probing the Galactic disk gas. The velocity components with V{sub LSR} {<=} -85 km s{sup -1}, which are known to trace gas residing within {approx}200 pc of the Galactic center, however, exhibit water vapor abundances with respect to HF at least a factor three higher than those found in the Galactic disk gas. Comparison with CH data indicates that our observations are consistent with a picture where HF and a fraction of the H{sub 2}O absorption arise in diffuse molecular clouds showing Galactic disk-like abundances while the bulk of the water absorption arises in warmer (T {>=} 400 K) diffuse molecular gas for V{sub LSR} {<=} -85 km s{sup -1}. This diffuse Interstellar Medium (ISM) phase has also been recently revealed through observations of CO, HF, H{sup +}{sub 3}, and H{sub 3}O{sup +} absorption toward other sight lines probing the Galactic center inner region.

  9. Quantum logic for the control and manipulation of molecular ions using a frequency comb

    International Nuclear Information System (INIS)

    Ding, S; Matsukevich, D N

    2012-01-01

    We propose a scheme for the preparation, manipulation and detection of quantum states of single molecular ions. In this scheme, molecular and atomic ions are confined in radio-frequency Paul trap and share common modes of motion. A frequency comb laser field is used to drive stimulated Raman transitions that couple internal states of the molecular ion with the motion of ions. State transfer from the molecular ion to the atomic ion via the common mode of motion results in efficient state detection for the molecule. The coupling of molecular states to the motion and the subsequent sideband cooling of the ions provide a way to prepare the molecular ion in a well-defined state. (paper)

  10. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-01

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  11. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions.

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-20

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  12. Electronic structure of molecular Rydberg states of some small molecules and molecular ion

    International Nuclear Information System (INIS)

    Sun Biao; Li Jiaming

    1993-01-01

    Based on an independent-particle-approximation (i.e. the multiple scattering self-consistent-field theory), the electronic structures of Rydberg states of the small diatomic molecules H 2 , He 2 and the He 2 + molecular ion were studied. The principal quantum number of the first state of the Rydberg series is determined from a convention of the limit of the molecular electronic configuration. The dynamics of the excited molecules and molecular ion has been elucidated. The theoretical results are in fair agreement with the existing experimental measurements, thus they can serve as a reliable basis for future refined treatment such as the configuration interaction calculation

  13. Molecular Abundances in the Disk of AN Active Galactic Nucleus

    Science.gov (United States)

    Harada, N.; Thompson, T. A.; Herbst, E.

    2011-06-01

    There are galactic nuclei that emit high luminosities L˜1044-46 erg S-1 including luminosity produced by X-rays from high mass accretion onto the central black holes. These nuclei are called active galactic nuclei (AGNs), and they are accompanied by molecular disks. Observations show high abundances of CN and HCN in the disks; the molecules are proposed to be probes of X-ray dominated regions (XDRs) created by the X-rays from AGNs. We have constructed a spatially-dependent chemical-abundance model of the molecular disk in NGC 1068, a typical AGN-dominated galaxy. Recently, new observations of CN and HCN have been made at much higher spatial resolution, and there are also detections of polyatomic molecules such as HC3N, c-C3H2, and C2H. We discuss how these observations and our simulations can help us to better understand the physical conditions, the disk structure, and conditions for star formation within molecular disks, which are still uncertain. We also include a comparison with other types of galaxies such as (ultra-) luminous infrared galaxies. Usero et al.Astronomy and Astrophysics. 419 (897), 2004. Initial results were presented at the International Symposium on Molecular Spectroscopy 2010, RF05 Garcia-Burillo et al. Astronomy and Astrophysics. 519 (2), 2010. Garcia-Burillo et al. Journal of Physics Conference Series, 131 (12031), 2008. Costagliola et al. ArXiv e-print arXiv:1101.2122, 2011. Nakajima et al. Astrophysical Journal Letters 728 (L38), 2008.

  14. Electron-vibrational transitions under molecular ions collisions with slow electrons

    International Nuclear Information System (INIS)

    Andreev, E.A.

    1993-01-01

    A concept of a multichannel quantum defect is considered and basic theoretic ratios of inelastic collisional processes with the participation of molecular positive ions and slow electrons playing an important role both in atmospheric and laboratory plasma, are presented. The problem of scattering channel number limitation with the provision of S-matrix unique character is considered. Different models of electron rotation-vibrational connection under collision of two-atom molecular ions with slow electrons are analysed. Taking N 2 + as an example, a high efficiency of transitions between different electron states of a molecular ion is shown. 73 refs., 9 figs., 1 tab

  15. Non-destructive state detection for quantum logic spectroscopy of molecular ions.

    Science.gov (United States)

    Wolf, Fabian; Wan, Yong; Heip, Jan C; Gebert, Florian; Shi, Chunyan; Schmidt, Piet O

    2016-02-25

    Precision laser spectroscopy of cold and trapped molecular ions is a powerful tool in fundamental physics--used, for example, in determining fundamental constants, testing for their possible variation in the laboratory, and searching for a possible electric dipole moment of the electron. However, the absence of cycling transitions in molecules poses a challenge for direct laser cooling of the ions, and for controlling and detecting their quantum states. Previously used state-detection techniques based on photodissociation or chemical reactions are destructive and therefore inefficient, restricting the achievable resolution in laser spectroscopy. Here, we experimentally demonstrate non-destructive detection of the quantum state of a single trapped molecular ion through its strong Coulomb coupling to a well controlled, co-trapped atomic ion. An algorithm based on a state-dependent optical dipole force changes the internal state of the atom according to the internal state of the molecule. We show that individual quantum states in the molecular ion can be distinguished by the strength of their coupling to the optical dipole force. We also observe quantum jumps (induced by black-body radiation) between rotational states of a single molecular ion. Using the detuning dependence of the state-detection signal, we implement a variant of quantum logic spectroscopy of a molecular resonance. Our state-detection technique is relevant to a wide range of molecular ions, and could be applied to state-controlled quantum chemistry and to spectroscopic investigations of molecules that serve as probes for interstellar clouds.

  16. Use of molecular ion beams from a tandem accelerator

    International Nuclear Information System (INIS)

    Faibis, A.; Goldring, G.; Hass, M.; Kaim, R.; Plesser, I.; Vager, Z.

    1981-01-01

    A large variety of positive molecular ion beams can be produced by gaseous charge exchange in the terminal of a tandem accelerator. After acceleration the molecules are usually dissociated by passage through a thin foil. Measurements of the break-up products provide a way to study both the structure of incident ions and the effects of electronic potentials on the internuclear interaction inside the foil. Beam intensities of a few picoamperes are quite adequate for these measurements, and the relatively high energy obtained by use of a tandem accelerator has the advantage of minimizing multiple scattering effects in the foil. The main difficulty in using the molecular beams lies in the large magnetic rigidity of singly-charged heavy molecular ions

  17. Deposition of molecular probes in heavy ion tracks

    CERN Document Server

    Esser, M

    1999-01-01

    By using polarized fluorescence techniques the physical properties of heavy ion tracks such as the dielectric number, molecular alignment and track radius can be traced by molecular fluorescence probes. Foils of poly(ethylene terephthalate) (PET) were used as a matrix for the ion tracks wherein fluorescence probes such as aminostyryl-derivatives can be incorporated using a suitable solvent, e.g. N,N'-dimethylformamide (DMF) as transport medium. The high sensitivity of fluorescence methods allowed the comparison of the probe properties in ion tracks with the virgin material. From the fluorescence Stokes shift the dielectric constants could be calculated, describing the dielectric surroundings of the molecular probes. The lower dielectric constant in the tracks gives clear evidence that there is no higher accommodation of the highly polar solvent DMF in the tracks compared with the virgin material. Otherwise the dielectric constant in the tracks should be higher than in the virgin material. The orientation of t...

  18. Low pressure gas detectors for molecular-ion break up studies

    International Nuclear Information System (INIS)

    Breskin, A.; Chechik, R.; Zwang, N.

    1981-01-01

    Two detector systems for Molecular ions like OH + and CH 2 + and like H 2 + and H 3 + were developed and are described. The first detector is installed in a magnetic spectrometer. Both systems are made of various types of gas detectors operating at low pressures. In the study of the Coulomb explosion of molecular ions like OH + , CH 2 + or H 3 + these detectors provide the position and time coordinates of all the fragments of the molecular ion, in coincidence, in order to determine their energy and angular distribution. In the case of molecules containing atoms other than hydrogen, information on the electronic charge state is obtained. (H.K.)

  19. Physics with colder molecular ions: The Heidelberg Cryogenic Storage Ring CSR

    International Nuclear Information System (INIS)

    Zajfman, D; Wolf, A; Schwalm, D; Orlov, D A; Grieser, M; Hahn, R von; Welsch, C P; Lopez-Urrutia, J R Crespo; Schroeter, C D; Urbain, X; Ullrich, J

    2005-01-01

    A novel cryogenic electrostatic storage ring is planned to be built at the Max-Planck Institute for Nuclear Physics in Heidelberg. The machine is expected to operate at low temperatures (∼2K) and to store beams with kinetic energies between 20 to 300 keV. An electron target based on cooled photocathode technology will serve as a major tool for the study of reactions between molecular ions and electrons. Moreover, atomic beams can be merged and crossed with the stored ion beams allowing for atom molecular-ion collision studies at very low up to high relative energies. The proposed experimental program, centered around the physics of cold molecular ions, is shortly outlined

  20. Periodic orbits of the hydrogen molecular ion and their quantization

    International Nuclear Information System (INIS)

    Duan, Y.; Yuan, J.; Bao, C.

    1995-01-01

    In a classical study of the hydrogen molecular ion beyond the Born-Oppenheimer approximation (BOA), we have found that segments of trajectories resemble that of the Born-Oppenheimer approximation periodic orbits. The importance of this fact to the classical understanding of chemical bonding leads us to a systematic study of the periodic orbits of the planar hydrogen molecular ion within the BOA. Besides introducing a classification scheme for periodic orbits, we discuss the convergence properties of families of periodic orbits and their bifurcation patterns according to their types. Semiclassical calculations of the density of states based on these periodic orbits yield results in agreement with the exact quantum eigenvalues of the hydrogen molecular ion system

  1. Collision induced fragmentation of fast molecular ions in solids and gases

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1979-01-01

    A brief review is given of recent high resolution measurements on fragments arising from the collision-induced dissociation of fast (MeV) molecular ions. For solid targets, strong wake effects are observed. For gaseous targets, excited electronic states of the projectile ions play an important role. Measurements of this type provide useful information on the charge states of fast ions traversing matter. The experimental techniques show promise as a unique method for determining the geometrical structures of the molecular-ion projectiles. 41 references

  2. The Effect of an Inert Solid Reservoir on Molecular Abundances in Dense Interstellar Clouds

    Directory of Open Access Journals (Sweden)

    Kalvāns Juris

    2012-12-01

    Full Text Available The question, what is the role of freeze-out of chemical species in determining the molecular abundances in the interstellar gas is a matter of debate. We investigate a theoretical case of a dense interstellar molecular cloud core by time-dependent modeling of chemical kinetics, where grain surface reactions deliberately are not included. That means, the gas-phase and solid-phase abundances are influenced only by gas reactions, accretion on grains and desorption. We compare the results to a reference model where no accretion occurs, and only gas-phase reactions are included. We can trace that the purely physical processes of molecule accretion and desorption have major chemical consequences on the gas-phase chemistry. The main effect of introduction of the gas-grain interaction is long-term molecule abundance changes that come nowhere near an equilibrium during the typical lifetime of a prestellar core.

  3. Metal ion sequestration: An exciting dimension for molecularly ...

    African Journals Online (AJOL)

    The use of a tight binding macrocyclic ligand to complex a metal ion so that this serves as receptee on the Molecularly Imprinted Polymer (MIP) receptor as described here affords a sequestration route for a targeted metal ion, with potential for environmental remediation and restoration applications. Ethylene glycol ...

  4. Guiding of slow neon and molecular hydrogen ions through nanocapillaries in PET

    International Nuclear Information System (INIS)

    Stolterfoht, N.; Hellhammer, R.; Sobocinski, P.; Pesic, Z.D.; Bundesmann, J.; Sulik, B.; Shah, M.B.; Dunn, K.; Pedregosa, J.; McCullough, R.W.

    2005-01-01

    The transmission profiles of atomic 3keV Ne 7+ ions and molecular 1keV H 2 + and H 3 + ions passing through nanocapillaries were studied. Capillaries with a diameter of 100nm and a length of 10μm in insulating PET polymers were used. The high aspect ratio of 100 is achieved by the method of etching ion tracks produced by high-energy xenon impact. The angular distributions of the transmitted projectiles show that the majority of ions are transported in their initial charge state along the capillary axis even when the capillaries are tilted with respect to the incident beam direction. This result indicates ion-guiding, which is produced by charge-up effects influencing the ion trajectories in a self-supporting manner. The guiding effects are found to be different for highly charged neon and singly charged molecular hydrogen. Negligible fragmentation of the molecular ions was observed

  5. Thorium molecular negative ion production in a cesium sputter source at BARC-TIFR pelletron accelerator ion source test set up

    International Nuclear Information System (INIS)

    Gupta, A.K.; Mehrotra, N.; Kale, R.M.; Alamelu, D.; Aggarwal, S.K.

    2005-01-01

    Ion source test set up at Pelletron Accelerator facility has been utilized extensively for the production and characterization of negative ions, with particular emphasis being place at the species of experimental users interest. The attention have been focussed towards the formation of rare earth negative ions, due to their importance in the ongoing accelerator mass spectroscopy program and isotopic abundance measurements using secondary negative ion mass spectrometry

  6. Mean excitation energies for molecular ions

    DEFF Research Database (Denmark)

    Jensen, Phillip W.K.; Sauer, Stephan P.A.; Oddershede, Jens

    2017-01-01

    The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase...

  7. Determination of molecular-ion structures through the use of accelerated beams

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1987-01-01

    In this talk we report on recent research on molecular-ion structures using fast molecular-ion beams provided by Argonne's 5-MV Dynamitron accelerator. The method has become known as the ''Coulomb-explosion'' technique. When molecular-ion projectiles travelling at velocities of a few percent of the velocity of light strike a foil, the electrons that bind the molecular projectiles are almost always totally stripped off within the first few Angstroms of penetration into the solid target. This leaves a cluster of bare (or nearly bare) nuclei which separate rapidly as a result of their mutual Coulomb repulsion. This violent dissociation process in which the initial electrostatic potential energy is converted into kinetic energy of relative motion in the center-of-mass, has been termed a ''Coulomb explosion.'' 4 refs., 2 figs

  8. Atomic Oxygen Abundance in Molecular Clouds: Absorption Toward Sagittarius B2

    Science.gov (United States)

    Lis, D. C.; Keene, Jocelyn; Phillips, T. G.; Schilke, P.; Werner, M. W.; Zmuidzinas, J.

    2001-01-01

    We have obtained high-resolution (approximately 35 km/s) spectra toward the molecular cloud Sgr B2 at 63 micrometers, the wavelength of the ground-state fine-structure line of atomic oxygen (O(I)), using the ISO-LWS instrument. Four separate velocity components are seen in the deconvolved spectrum, in absorption against the dust continuum emission of Sgr B2. Three of these components, corresponding to foreground clouds, are used to study the O(I) content of the cool molecular gas along the line of sight. In principle, the atomic oxygen that produces a particular velocity component could exist in any, or all, of three physically distinct regions: inside a dense molecular cloud, in the UV illuminated surface layer (PDR) of a cloud, and in an atomic (H(I)) gas halo. For each of the three foreground clouds, we estimate, and subtract from the observed O(I) column density, the oxygen content of the H(I) halo gas, by scaling from a published high-resolution 21 cm spectrum. We find that the remaining O(I) column density is correlated with the observed (13)CO column density. From the slope of this correlation, an average [O(I)]/[(13)CO] ratio of 270 +/- 120 (3-sigma) is derived, which corresponds to [O(I)]/[(13)CO] = 9 for a CO to (13)CO abundance ratio of 30. Assuming a (13)CO abundance of 1x10(exp -6) with respect to H nuclei, we derive an atomic oxygen abundance of 2.7x10(exp -4) in the dense gas phase, corresponding to a 15% oxygen depletion compared to the diffuse ISM in our Galactic neighborhood. The presence of multiple, spectrally resolved velocity components in the Sgr B2 absorption spectrum allows, for the first time, a direct determination of the PDR contribution to the O(I) column density. The PDR regions should contain O(I) but not (13)CO, and would thus be expected to produce an offset in the O(I)-(13)CO correlation. Our data do not show such an offset, suggesting that within our beam O(I) is spatially coexistent with the molecular gas, as traced by (13)CO

  9. Resonant Ion Pair Formation in Electron Collisions with Ground State Molecular Ions

    International Nuclear Information System (INIS)

    Zong, W.; Dunn, G.H.; Djuric, N.; Greene, C.H.; Neau, A.; Zong, W.; Larsson, M.; Al-Khalili, A.; Neau, A.; Derkatch, A.M.; Vikor, L.; Shi, W.; Rosen, S.; Le Padellec, A.; Danared, H.; Ugglas, M. af

    1999-01-01

    Resonant ion pair formation from collisions of electrons with ground state diatomic molecular ions has been observed and absolute cross sections measured. The cross section for HD + is characterized by an abrupt threshold at 1.9thinspthinspeV and 14 resolved peaks in the range of energies 0≤E≤14 eV . The dominant mechanism responsible for the structures appears to be resonant capture and stabilization, modified by two-channel quantum interference. Data on HF + show structure correlated with photoionization of HF and with dissociative recombination of electrons with this ion. copyright 1999 The American Physical Society

  10. Modeling ion sensing in molecular electronics

    International Nuclear Information System (INIS)

    Chen, Caroline J.; Smeu, Manuel; Ratner, Mark A.

    2014-01-01

    We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H + ), alkali metal cations (M + ), calcium ions (Ca 2+ ), and hydronium ions (H 3 O + ) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C 9 H 7 NS 2 ), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M + + QDT species containing monovalent cations, where M + = H + , Li + , Na + , or K + . Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from −0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry

  11. Molecular effects in ion-electron emission from clean metal surfaces

    International Nuclear Information System (INIS)

    Baragiola, R.A.; Alonso, E.V.; Auciello, O.; Ferron, J.; Lantschner, G.; Oliva Florio, A.

    1978-01-01

    The authors have measured electron emission yields from clean Al, Cu and Ag under 2-50 keV H + , D + , H 2 + impact. It is found that molecular ion yields are lower than twice the yield of atomic ions. No isotope effects are observed for equal-velocity ions. (Auth.)

  12. SEASONAL ABUNDANCE OF ORGANIC MOLECULAR MARKERS IN URBAN PARTICULATE MATTER FROM PHILADELPHIA, PA

    Science.gov (United States)

    Organic molecular markers were measured in airborne particulate matter (PM10) from the City of Philadelphia North Broad Street air quality monitoring site to identify the seasonal abundances of key tracer compounds together with their dominant sources. Daily PM10...

  13. Ion-molecular equilibria and activity determination in the RbF-ZrF4 system

    International Nuclear Information System (INIS)

    Skokan, E.V.; Nikitin, M.I.; Sorokin, I.D.; Korenev, Yu.M.; Sidorov, L.N.

    1983-01-01

    Activity of zirconium tetrofluoride in 100-33.3 mol % ZrF 4 concentration range was determined during isothermal evaporation of samples of different initial composition of RbF-ZrF 4 system, using ion-molecular equilibrium method. It became possible, using the exchange ion-molecular reactions to determine ZrF 4 activity approximately 10 -10 in the region of state diagram of RbF-ZrF 4 system, adjoining to rubidium fluoride. The comparative analysis of results, obtained by the methods of isothermal evaporation, ion-molecular equilibria is given; the advantages and restrictions of ion-molecular equilibrium method are presented

  14. Ion-molecular reactions initiated by β-decay of tritium in tritiated compounds

    International Nuclear Information System (INIS)

    Akulov, G.P.

    1976-01-01

    Ion-molecular reactions initiated by β-decay of tritium and tritiated hydrocarbons have been systematized. The review describes the theoretical and experimental foundation of the radiochemical method of this important type of chemical interactions investigation. The reactions of the molecular ions of HeT + with methane, ethane, propane, butane and also with cycloalkanes from C 3 to C 6 are discussed. The reactions under consideration have been united into two groups: reactions involving HeT + ions and those involving carbonic ions. From the experimental results available, the conclusions have been drawn about the reactivity of these intermediate formations, about the mechanism of their interaction with organic substances, and also about the perspectives of using the radiochemical method in studies of ion-molecular reactions. The experimental results published before May 1974 are examined. The bibliography includes 162 references

  15. Infrared spectra of small molecular ions trapped in solid neon

    Energy Technology Data Exchange (ETDEWEB)

    Jacox, Marilyn E. [Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States)

    2015-01-22

    The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm{sup !1}. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C{sub 2}H{sub 4} and BF{sub 3} will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H{sub 2} is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O{sub 4}{sup +}, NH{sub 4}{sup +}, HOCO{sup +}, and HCO{sub 2}{sup !}.

  16. Preparation and coherent manipulation of pure quantum states of a single molecular ion

    Science.gov (United States)

    Chou, Chin-Wen; Kurz, Christoph; Hume, David B.; Plessow, Philipp N.; Leibrandt, David R.; Leibfried, Dietrich

    2017-05-01

    Laser cooling and trapping of atoms and atomic ions has led to advances including the observation of exotic phases of matter, the development of precision sensors and state-of-the-art atomic clocks. The same level of control in molecules could also lead to important developments such as controlled chemical reactions and sensitive probes of fundamental theories, but the vibrational and rotational degrees of freedom in molecules pose a challenge for controlling their quantum mechanical states. Here we use quantum-logic spectroscopy, which maps quantum information between two ion species, to prepare and non-destructively detect quantum mechanical states in molecular ions. We develop a general technique for optical pumping and preparation of the molecule into a pure initial state. This enables us to observe high-resolution spectra in a single ion (CaH+) and coherent phenomena such as Rabi flopping and Ramsey fringes. The protocol requires a single, far-off-resonant laser that is not specific to the molecule, so many other molecular ions, including polyatomic species, could be treated using the same methods in the same apparatus by changing the molecular source. Combined with the long interrogation times afforded by ion traps, a broad range of molecular ions could be studied with unprecedented control and precision. Our technique thus represents a critical step towards applications such as precision molecular spectroscopy, stringent tests of fundamental physics, quantum computing and precision control of molecular dynamics.

  17. Dissociative recombination of molecular ions H2+

    International Nuclear Information System (INIS)

    Abarenov, A.V.; Marchenko, V.S.

    1989-01-01

    The total cross sections of dissociation and dissociative recombination of slow electrons and molecular ions H 2 + have been calculated in terms of the quasiclassical and dipole approximations. In the calculations allowance was made for the quantum nature of vibrational motion of heavy particles and presence of autoionization of divergence states of the H 2 (Σ u , nl) molecules. It is shown that the H 2 + ion dissociation cross sections are dominant in increase of the electron energy in the ε >or approx. 2-3 eV region for H 2 + (v) ion distribution over the vibrational levels characteristic for the beam experiments. 15 refs.; 5 figs

  18. Ejection dynamics of hydrogen molecular ions from methanol in intense laser fields

    International Nuclear Information System (INIS)

    Okino, T; Furukawa, Y; Liu, P; Ichikawa, T; Itakura, R; Hoshina, K; Yamanouchi, K; Nakano, H

    2006-01-01

    The ejection of hydrogen molecular ions from two-body Coulomb explosion processes of methanol (CH 3 OH, CD 3 OH and CH 3 OD) in an intense laser field (800 nm, 60 fs, 0.2 PW cm -2 ) is investigated by a coincidence momentum imaging method. From the coincidence momentum maps, the ejection processes of hydrogen molecular ions, CH 3 OH 2+ → H m + + CH (3-m) OH + (m = 2, 3), CD 3 OH 2+ → D m + + CH (3-m) OH + (m = 2, 3) and CH 3 OD 2+ → H m + + CH (3-m) OD + (m = 2, 3), are identified. Based on the results obtained with isotopically substituted methanol, the isotope effect on the ejection process of hydrogen molecular ions is discussed. Furthermore, the ejection of H/D exchanged hydrogen molecular ions (HD + , HD 2 + and H 2 D + ) is identified, and the timescales for the H/D exchanging processes are estimated from the extent of anisotropy in the ejection directions

  19. Improving the Molecular Ion Signal Intensity for In Situ Liquid SIMS Analysis.

    Science.gov (United States)

    Zhou, Yufan; Yao, Juan; Ding, Yuanzhao; Yu, Jiachao; Hua, Xin; Evans, James E; Yu, Xiaofei; Lao, David B; Heldebrant, David J; Nune, Satish K; Cao, Bin; Bowden, Mark E; Yu, Xiao-Ying; Wang, Xue-Lin; Zhu, Zihua

    2016-12-01

    In situ liquid secondary ion mass spectrometry (SIMS) enabled by system for analysis at the liquid vacuum interface (SALVI) has proven to be a promising new tool to provide molecular information at solid-liquid and liquid-vacuum interfaces. However, the initial data showed that useful signals in positive ion spectra are too weak to be meaningful in most cases. In addition, it is difficult to obtain strong negative molecular ion signals when m/z>200. These two drawbacks have been the biggest obstacle towards practical use of this new analytical approach. In this study, we report that strong and reliable positive and negative molecular signals are achievable after optimizing the SIMS experimental conditions. Four model systems, including a 1,8-diazabicycloundec-7-ene (DBU)-base switchable ionic liquid, a live Shewanella oneidensis biofilm, a hydrated mammalian epithelia cell, and an electrolyte popularly used in Li ion batteries were studied. A signal enhancement of about two orders of magnitude was obtained in comparison with non-optimized conditions. Therefore, molecular ion signal intensity has become very acceptable for use of in situ liquid SIMS to study solid-liquid and liquid-vacuum interfaces. Graphical Abstract ᅟ.

  20. The molecular dynamics simulation of ion-induced ripple growth

    International Nuclear Information System (INIS)

    Suele, P.; Heinig, K.-H.

    2009-01-01

    The wavelength-dependence of ion-sputtering induced growth of repetitive nanostructures, such as ripples has been studied by molecular dynamics (MD) simulations in Si. The early stage of the ion erosion driven development of ripples has been simulated on prepatterned Si stripes with a wavy surface. The time evolution of the height function and amplitude of the sinusoidal surface profile has been followed by simulated ion-sputtering. According to Bradley-Harper (BH) theory, we expect correlation between the wavelength of ripples and the stability of them. However, we find that in the small ripple wavelength (λ) regime BH theory fails to reproduce the results obtained by molecular dynamics. We find that at short wavelengths (λ 35 nm is stabilized in accordance with the available experimental results. According to the simulations, few hundreds of ion impacts in λ long and few nanometers wide Si ripples are sufficient for reaching saturation in surface growth for for λ>35 nm ripples. In another words, ripples in the long wavelength limit seems to be stable against ion-sputtering. A qualitative comparison of our simulation results with recent experimental data on nanopatterning under irradiation is attempted.

  1. Review of stopping power and Coulomb explosion for molecular ion in plasmas

    Directory of Open Access Journals (Sweden)

    Guiqiu Wang

    2018-03-01

    Full Text Available We summarize our theoretical studies for stopping power of energetic heavy ion, diatomic molecular ions and small clusters penetrating through plasmas. As a relevant research field for the heavy ion inertial confinement fusion (HICF, we lay the emphasis on the dynamic polarization and correlation effects of the constituent ion within the molecular ion and cluster for stopping power in order to disclose the role of the vicinage effect on the Coulomb explosion and energy deposition of molecules and clusters in plasma. On the other hand, as a promising scheme for ICF, both a strong laser field and an intense ion beam are used to irradiate a plasma target. So the influence of a strong laser field on stopping power is significant. We discussed a large range of laser and plasma parameters on the coulomb explosion and stopping power for correlated-ion cluster and C60 cluster. Furthermore, in order to indicate the effects of different cluster types and sizes on the stopping power, a comparison is made for hydrogen and carbon clusters. In addition, the deflection of molecular axis for diatomic molecules during the Coulomb explosion is also given for the cases both in the presence of a laser field and laser free. Finally, a future experimental scheme is put forward to measure molecular ion stopping power in plasmas in Xi'an Jiaotong University of China. Keywords: Molecules, Stopping power, Coulomb explosion, Vicinage effect, Laser, PACS Codes: 34.50.Bw, 52.40.Mj, 61.85.+p, 34.50.Dy

  2. He2+ molecular ion and the He- atomic ion in strong magnetic fields

    Science.gov (United States)

    Vieyra, J. C. Lopez; Turbiner, A. V.

    2017-08-01

    We study the question of existence, i.e., stability with respect to dissociation of the spin-quartet permutation- and reflection-symmetric 4(-3) +g (Sz=-3 /2 ,M =-3 ) state of the (α α e e e ) Coulomb system: the He2 + molecular ion, placed in a magnetic field 0 ≤B ≤10 000 a.u. We assume that the α particles are infinitely massive (Born-Oppenheimer approximation of zero order) and adopt the parallel configuration, when the molecular axis and the magnetic field direction coincide, as the optimal configuration. The study of the stability is performed variationally with a physically adequate trial function. To achieve this goal, we explore several helium-containing compounds in strong magnetic fields, in particular; we study the spin-quartet ground state of the He- ion and the ground (spin-triplet) state of the helium atom, both for a magnetic field in 100 ≤B ≤10 000 a.u. The main result is that the He2 + molecular ion in the state 4(-3) +g is stable towards all possible decay modes for magnetic fields B ≳120 a .u . and with the magnetic field increase the ion becomes more tightly bound and compact with a cigar-type form of electronic cloud. At B =1000 a .u . , the dissociation energy of He2 + into He-+α is ˜702 eV and the dissociation energy for the decay channel to He +α +e is ˜729 eV , and both energies are in the energy window for one of the observed absorption features of the isolated neutron star 1E1207.4-5209.

  3. Molecular ions in the laboratory and in space

    Energy Technology Data Exchange (ETDEWEB)

    McCarthy, Michael C. [Atomic and Molecular Physics Division, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts, 02138 (United States)

    2015-01-22

    Molecular ions play a central role in the gas-phase chemistry of the interstellar medium; they also provide information on the physical conditions in astronomical sources (e.g., fractional ionization), and in some cases can be used to infer the abundance of nonpolar molecules such as N{sub 2} and CO{sub 2} which can not be observed in the radio band. During the past four years, the rotational spectra of six carbon-chain anions (C{sub 2}H{sup −}, C{sub 4}H{sup −}, C{sub 6}H{sup −}, C{sub 8}H{sup −}, CN{sup −}, C{sub 3}N{sup −}), NCO{sup −} and seven protonated species (HSCO{sup +}, HSCS{sup +}, cis- and trans-HOSO{sup +}, H{sub 2}NCO{sup +}, HNCOH{sup +}, and HNNO{sup +}) have been detected in our laboratory. On the basis of dedicated astronomical searches, all of the carbon-chain anions except C{sub 2}H{sup −} have now been identified in space. In addition to highlighting recent work on carbon-chain anions and protonated HSO{sub 2}{sup +}, efforts to better understand the distribution of anions in space using C{sub 6}H{sup −} as a tracer for negative charge are described.

  4. Collision-Induced Dissociation of Deprotonated Peptides. Relative Abundance of Side-Chain Neutral Losses, Residue-Specific Product Ions, and Comparison with Protonated Peptides.

    Science.gov (United States)

    Liang, Yuxue; Neta, Pedatsur; Yang, Xiaoyu; Stein, Stephen E

    2018-03-01

    High-accuracy MS/MS spectra of deprotonated ions of 390 dipeptides and 137 peptides with three to six residues are studied. Many amino acid residues undergo neutral losses from their side chains. The most abundant is the loss of acetaldehyde from threonine. The abundance of losses from the side chains of other amino acids is estimated relative to that of threonine. While some amino acids lose the whole side chain, others lose only part of it, and some exhibit two or more different losses. Side-chain neutral losses are less abundant in the spectra of protonated peptides, being significant mainly for methionine and arginine. In addition to the neutral losses, many amino acid residues in deprotonated peptides produce specific negative ions after peptide bond cleavage. An expanded list of fragment ions from protonated peptides is also presented and compared with those of deprotonated peptides. Fragment ions are mostly different for these two cases. These lists of fragments are used to annotate peptide mass spectral libraries and to aid in the confirmation of specific amino acids in peptides. Graphical Abstract ᅟ.

  5. A molecular-gap device for specific determination of mercury ions

    Science.gov (United States)

    Guo, Zheng; Liu, Zhong-Gang; Yao, Xian-Zhi; Zhang, Kai-Sheng; Chen, Xing; Liu, Jin-Huai; Huang, Xing-Jiu

    2013-11-01

    Specific determination/monitoring of trace mercury ions (Hg2+) in environmental water is of significant importance for drinking safety. Complementarily to conventional inductively coupled plasma mass spectrometry and atomic emission/absorption spectroscopy, several methods, i.e., electrochemical, fluorescent, colorimetric, and surface enhanced Raman scattering approaches, have been developed recently. Despite great success, many inevitably encounter the interferences from other metal ions besides the complicated procedures and sophisticated equipments. Here we present a molecular-gap device for specific determination of trace Hg2+ in both standardized solutions and environmental samples based on conductivity-modulated glutathione dimer. Through a self-assembling technique, a thin film of glutathione monolayer capped Au nanoparticles is introduced into 2.5 μm-gap-electrodes, forming numerous double molecular layer gaps. Notably, the fabricated molecular-gap device shows a specific response toward Hg2+ with a low detection limit actually measured down to 1 nM. Theoretical calculations demonstrate that the specific sensing mechanism greatly depends on the electron transport ability of glutathione dimer bridged by heavy metal ions, which is determined by its frontier molecular orbital, not the binding energy.

  6. Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid chromatography–mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yufeng; Wang, Xiaoan; Wo, Siukwan [School of Pharmacy, Faculty of Medicine, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China); Ho, Hingman; Han, Quanbin [School of Chinese Medicine, Hong Kong Baptist University, 7 Baptist University Road, Kowloon Tong, Hong Kong (China); Fan, Xiaohui [College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058 (China); Zuo, Zhong, E-mail: joanzuo@cuhk.edu.hk [School of Pharmacy, Faculty of Medicine, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China)

    2015-01-01

    Highlights: • Novel stepwise component detection algorithm (SCDA) for LC–MS datasets. • New isotopic distribution and adduct-ion models for mass spectra. • Automatic component classification based on adduct-ion and isotopic distributions. - Abstract: Resolving components and determining their pseudo-molecular ions (PMIs) are crucial steps in identifying complex herbal mixtures by liquid chromatography–mass spectrometry. To tackle such labor-intensive steps, we present here a novel algorithm for simultaneous detection of components and their PMIs. Our method consists of three steps: (1) obtaining a simplified dataset containing only mono-isotopic masses by removal of background noise and isotopic cluster ions based on the isotopic distribution model derived from all the reported natural compounds in dictionary of natural products; (2) stepwise resolving and removing all features of the highest abundant component from current simplified dataset and calculating PMI of each component according to an adduct-ion model, in which all non-fragment ions in a mass spectrum are considered as PMI plus one or several neutral species; (3) visual classification of detected components by principal component analysis (PCA) to exclude possible non-natural compounds (such as pharmaceutical excipients). This algorithm has been successfully applied to a standard mixture and three herbal extract/preparations. It indicated that our algorithm could detect components’ features as a whole and report their PMI with an accuracy of more than 98%. Furthermore, components originated from excipients/contaminants could be easily separated from those natural components in the bi-plots of PCA.

  7. Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid chromatography–mass spectrometry

    International Nuclear Information System (INIS)

    Zhang, Yufeng; Wang, Xiaoan; Wo, Siukwan; Ho, Hingman; Han, Quanbin; Fan, Xiaohui; Zuo, Zhong

    2015-01-01

    Highlights: • Novel stepwise component detection algorithm (SCDA) for LC–MS datasets. • New isotopic distribution and adduct-ion models for mass spectra. • Automatic component classification based on adduct-ion and isotopic distributions. - Abstract: Resolving components and determining their pseudo-molecular ions (PMIs) are crucial steps in identifying complex herbal mixtures by liquid chromatography–mass spectrometry. To tackle such labor-intensive steps, we present here a novel algorithm for simultaneous detection of components and their PMIs. Our method consists of three steps: (1) obtaining a simplified dataset containing only mono-isotopic masses by removal of background noise and isotopic cluster ions based on the isotopic distribution model derived from all the reported natural compounds in dictionary of natural products; (2) stepwise resolving and removing all features of the highest abundant component from current simplified dataset and calculating PMI of each component according to an adduct-ion model, in which all non-fragment ions in a mass spectrum are considered as PMI plus one or several neutral species; (3) visual classification of detected components by principal component analysis (PCA) to exclude possible non-natural compounds (such as pharmaceutical excipients). This algorithm has been successfully applied to a standard mixture and three herbal extract/preparations. It indicated that our algorithm could detect components’ features as a whole and report their PMI with an accuracy of more than 98%. Furthermore, components originated from excipients/contaminants could be easily separated from those natural components in the bi-plots of PCA

  8. Coulomb-explosion technique for determining geometrical structures of molecular ions

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1981-01-01

    Traditional experimental techniques (e.g. studies on photon absorption or emission) for determining the sterochemical structures of neutral molecules are extremeley difficult to apply to molecular ions because of problems in obtaining a sufficient spatial density of the ions to be studied. Recent high-resolution measurements on the energy and angle distributions of the fragments produced when fast (MeV) molecular-ion beams from an electrostatic accelerator dissociate (Coulomb explode) in thin foils and in gases, offer promising possibilities for deducing the sterochemical structures of the molecular ions constituting the incident beams. Bond lengths have been determined in this way for several diatomic projectiles (H 2+ , HeH + , CH + , NH + , OH + , N 2+ , O 2+ , etc.) with an accuracy of approx. 0.01 A. H 3+ has been demonstrated (for the first time) to be equilateral triangular and the interproton distance measured. Measurements on single fragments from CO 2+ , N 2 O + , C 3 H 3+ , and CH/sub n/ + have revealed the gross structures of the projectiles. An apparatus has recently been constructed at Argonne to permit precise measurements on fragments in coincidence. The apparatus has been tested on a known structure (OH 2+ ). The O-H bond length was found to be 1.0 +- 0.04 A and the H-O-H bond angle was measured as 110 --- 2 0 . These values are in excellent agreement with those found in optical experiments (0.999 A and 110.5 0 ). This Coulomb explosion technique can be expected to be refined in accuracy and to be extended to a wide range of molecular ions whose structures are inaccessible by other means

  9. Presolar SiC Abundances in Primitive Meteorites by NanoSIMS Raster Ion Imaging of Insoluble Organic Matter

    Science.gov (United States)

    Davidson, J.; Busemann, H.; Alexander, C. M. O'd.; Nittler, L. R.; Schrader, D. L.; Orthous-Daunay, F. R.; Quirico, E.; Franchi, I. A.; Grady, M. M.

    2009-03-01

    We present results obtained with NanoSIMS raster ion imaging to determine the abundance of presolar SiC in the insoluble organic matter (IOM) extracted from a number of different classes of chondrites (both carbonaceous and ordinary).

  10. Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions

    DEFF Research Database (Denmark)

    Drewsen, Michael

    2011-01-01

    an excellent alternative to atomic qubits in the realization of a practical ion trap based quantum computer due to favourable internal state decoherence rates. In chemistry, state prepared molecular targets are an ideal starting point for uni-molecular reactions, including coherent control...... of photofragmentation through the application of various laser sources [5,6]. In cold bi-molecular reactions, where the effect of even tiny potential barriers becomes significant, experiments with state prepared molecules can yield important information on the details of the potential curves of the molecular complexes...... by sympathetic cooling with Doppler laser cooled Mg+ ions. Giving the time for the molecules to equilibrate internally to the room temperature blackbody radiation, the vibrational degree of freedom will freeze out, leaving only the rotational degree of freedom to be cooled. We report here on the implementation...

  11. Synthetic Ion Channels and DNA Logic Gates as Components of Molecular Robots.

    Science.gov (United States)

    Kawano, Ryuji

    2018-02-19

    A molecular robot is a next-generation biochemical machine that imitates the actions of microorganisms. It is made of biomaterials such as DNA, proteins, and lipids. Three prerequisites have been proposed for the construction of such a robot: sensors, intelligence, and actuators. This Minireview focuses on recent research on synthetic ion channels and DNA computing technologies, which are viewed as potential candidate components of molecular robots. Synthetic ion channels, which are embedded in artificial cell membranes (lipid bilayers), sense ambient ions or chemicals and import them. These artificial sensors are useful components for molecular robots with bodies consisting of a lipid bilayer because they enable the interface between the inside and outside of the molecular robot to function as gates. After the signal molecules arrive inside the molecular robot, they can operate DNA logic gates, which perform computations. These functions will be integrated into the intelligence and sensor sections of molecular robots. Soon, these molecular machines will be able to be assembled to operate as a mass microrobot and play an active role in environmental monitoring and in vivo diagnosis or therapy. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Molecular dynamics simulations of ion range profiles for heavy ions in light targets

    Energy Technology Data Exchange (ETDEWEB)

    Lan, C. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Xue, J.M. [State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Zhang, Y., E-mail: Zhangy1@ornl.gov [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Morris, J.R. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Zhu, Z. [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Gao, Y.; Wang, Y.G.; Yan, S. [State Key Laboratory of Nuclear Physics and Technology, Peking University, 100871 (China); Weber, W.J. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

    2012-09-01

    The determination of stopping powers for slow heavy ions in targets containing light elements is important to accurately describe ion-solid interactions, evaluate ion irradiation effects and predict ion ranges for device fabrication and nuclear applications. Recently, discrepancies of up to 40% between the experimental results and SRIM (Stopping and Range of Ions in Matter) predictions of ion ranges for heavy ions with medium and low energies (<{approx}25 keV/nucleon) in light elemental targets have been reported. The longer experimental ion ranges indicate that the stopping powers used in the SRIM code are overestimated. Here, a molecular dynamics simulation scheme is developed to calculate the ion ranges of heavy ions in light elemental targets. Electronic stopping powers generated from both a reciprocity approach and the SRIM code are used to investigate the influence of electronic stopping on ion range profiles. The ion range profiles for Au and Pb ions in SiC and Er ions in Si, with energies between 20 and 5250 keV, are simulated. The simulation results show that the depth profiles of implanted ions are deeper and in better agreement with the experiments when using the electronic stopping power values derived from the reciprocity approach. These results indicate that the origin of the discrepancy in ion ranges between experimental results and SRIM predictions in the low energy region may be an overestimation of the electronic stopping powers used in SRIM.

  13. Investigation of the silicon ion density during molecular beam epitaxy growth

    CERN Document Server

    Eifler, G; Ashurov, K; Morozov, S

    2002-01-01

    Ions impinging on a surface during molecular beam epitaxy influence the growth and the properties of the growing layer, for example, suppression of dopant segregation and the generation of crystal defects. The silicon electron gun in the molecular beam epitaxy (MBE) equipment is used as a source for silicon ions. To use the effect of ion bombardment the mechanism of generation and distribution of ions was investigated. A monitoring system was developed and attached at the substrate position in the MBE growth chamber to measure the ion and electron densities towards the substrate. A negative voltage was applied to the substrate to modify the ion energy and density. Furthermore the current caused by charge carriers impinging on the substrate was measured and compared with the results of the monitoring system. The electron and ion densities were measured by varying the emission current of the e-gun achieving silicon growth rates between 0.07 and 0.45 nm/s and by changing the voltage applied to the substrate betw...

  14. Physics with fast molecular-ion beams. Proceedings of workshop held at Argonne National Laboratory, August 20-21, 1979

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1979-01-01

    The Workshop on Physics with Fast Molecular-Ion Beams was held in the Physics Division, Argonne National Laboratory on August 20 and 21, 1979. The meeting brought together representatives from several groups studying the interactions of fast (MeV) molecular-ion beams with matter. By keeping the Workshop program sharply focussed on current work related to the interactions of fast molecular ions, it was made possible for the participants to engage in vigorous and detailed discussions concerning such specialized topics as molecular-ion dissociation and transmission, wake effects, ionic charge states, cluster stopping powers, beam-foil spectroscopy, electron-emissions studies with molecular-ion beams, and molecular-ion structure determinations

  15. Micro structure processing on plastics by accelerated hydrogen molecular ions

    Science.gov (United States)

    Hayashi, H.; Hayakawa, S.; Nishikawa, H.

    2017-08-01

    A proton has 1836 times the mass of an electron and is the lightest nucleus to be used for accelerator in material modification. We can setup accelerator with the lowest acceleration voltage. It is preferable characteristics of Proton Beam Writer (PBW) for industrial applications. On the contrary ;proton; has the lowest charge among all nuclei and the potential impact to material is lowest. The object of this research is to improve productivity of the PBW for industry application focusing on hydrogen molecular ions. These ions are generated in the same ion source by ionizing hydrogen molecule. There is no specific ion source requested and it is suitable for industrial use. We demonstrated three dimensional (3D) multilevel micro structures on polyester base FPC (Flexible Printed Circuits) using proton, H2+ and H3+. The reactivity of hydrogen molecular ions is much higher than that of proton and coincident with the level of expectation. We can apply this result to make micro devices of 3D multilevel structures on FPC.

  16. Atomic and molecular processes with lithium in peripheral plasmas

    International Nuclear Information System (INIS)

    Murakami, I.; Kato, D.; Hirooka, Y.; Sawada, K.

    2010-01-01

    Atomic and molecular processes for Li chemistry are examined for low temperature plasma such as peripheral plasmas in fusion research laboratory devices. Particle abundances of Li, Li ions, LiH and LiH ion are calculated by solving rate equations in which all reactions of the Li chemistry are considered for low temperature plasma.

  17. Collisions of antiprotons with hydrogen molecular ions

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2009-01-01

    Time-dependent close-coupling calculations of the ionization and excitation cross section for antiproton collisions with molecular hydrogen ions are performed in an impact energy range from 0.5 keV to 10 MeV. The Born-Oppenheimer and Franck-Condon approximations as well as the impact parameter...

  18. Biomimetic supercontainers for size-selective electrochemical sensing of molecular ions

    Science.gov (United States)

    Netzer, Nathan L.; Must, Indrek; Qiao, Yupu; Zhang, Shi-Li; Wang, Zhenqiang; Zhang, Zhen

    2017-04-01

    New ionophores are essential for advancing the art of selective ion sensing. Metal-organic supercontainers (MOSCs), a new family of biomimetic coordination capsules designed using sulfonylcalix[4]arenes as container precursors, are known for their tunable molecular recognition capabilities towards an array of guests. Herein, we demonstrate the use of MOSCs as a new class of size-selective ionophores dedicated to electrochemical sensing of molecular ions. Specifically, a MOSC molecule with its cavities matching the size of methylene blue (MB+), a versatile organic molecule used for bio-recognition, was incorporated into a polymeric mixed-matrix membrane and used as an ion-selective electrode. This MOSC-incorporated electrode showed a near-Nernstian potentiometric response to MB+ in the nano- to micro-molar range. The exceptional size-selectivity was also evident through contrast studies. To demonstrate the practical utility of our approach, a simulated wastewater experiment was conducted using water from the Fyris River (Sweden). It not only showed a near-Nernstian response to MB+ but also revealed a possible method for potentiometric titration of the redox indicator. Our study thus represents a new paradigm for the rational design of ionophores that can rapidly and precisely monitor molecular ions relevant to environmental, biomedical, and other related areas.

  19. Electron and molecular ion collisions relevant to divertor plasma

    International Nuclear Information System (INIS)

    Takagi, H.

    2005-01-01

    We introduce the concept of the multi-channel quantum defect theory (MQDT) and show the outline of the MQDT newly extended to include the dissociative states. We investigate some molecular processes relevant to the divertor plasma by using the MQDT: the dissociative recombination, dissociative excitation, and rotation-vibrational transition in the hydrogen molecular ion and electron collisions. (author)

  20. Molecular beam studies of ion-molecule reactions

    International Nuclear Information System (INIS)

    Gentry, W.R.

    1978-01-01

    A review is presented in which an attempt is made to highlight some of the areas in which molecular beam techniques contribute to the understanding of ion--molecule reaction dynamics. Included are reactant kinetic energy range and resolution, internal state selection and analysis, and new chemical systems and phenomena. 35 references

  1. Ion-beam-induced aggregation in polystyrene: The influence of the molecular parameters

    International Nuclear Information System (INIS)

    Puglisi, O.; Licciardello, A.; Calcagno, L.; Foti, G.

    1988-01-01

    The formation of an insoluble gel under ion-beam bombardment is governed by ion-beam parameters and target parameters. Here reported is a study of the influence of the target molecular parameters on the sol--gel transition of ion-bombarded polystyrene with particular emphasis for the number-average molecular weight M-bar/sub n/. It is shown that the main parameter is the number of macromolcules of the film so that by adopting a ''corrected'' fluence F/n (ions per macromolecule), the different curves of the various polymers collapse in only one universal curve. The importance of the ''corrected'' fluence is shown also at molecular level and the MWD of the various polymers is similar at equal F/n values. An experimental model is outlined which explains the sol--gel transition on the basis of transition from an isolated-track regime to an overlap regime where the formation of insoluble giant macromolecules occurs

  2. Investigation of the silicon ion density during molecular beam epitaxy growth

    Science.gov (United States)

    Eifler, G.; Kasper, E.; Ashurov, Kh.; Morozov, S.

    2002-05-01

    Ions impinging on a surface during molecular beam epitaxy influence the growth and the properties of the growing layer, for example, suppression of dopant segregation and the generation of crystal defects. The silicon electron gun in the molecular beam epitaxy (MBE) equipment is used as a source for silicon ions. To use the effect of ion bombardment the mechanism of generation and distribution of ions was investigated. A monitoring system was developed and attached at the substrate position in the MBE growth chamber to measure the ion and electron densities towards the substrate. A negative voltage was applied to the substrate to modify the ion energy and density. Furthermore the current caused by charge carriers impinging on the substrate was measured and compared with the results of the monitoring system. The electron and ion densities were measured by varying the emission current of the e-gun achieving silicon growth rates between 0.07 and 0.45 nm/s and by changing the voltage applied to the substrate between 0 to -1000 V. The dependencies of ion and electron densities were shown and discussed within the framework of a simple model. The charged carrier densities measured with the monitoring system enable to separate the ion part of the substrate current and show its correlation to the generation rate. Comparing the ion density on the whole substrate and in the center gives a hint to the ion beam focusing effect. The maximum ion and electron current densities obtained were 0.40 and 0.61 μA/cm2, respectively.

  3. Molecular dynamics studies of the ion beam induced crystallization in silicon

    International Nuclear Information System (INIS)

    Marques, L.A.; Caturla, M.J.; Huang, H.

    1995-01-01

    We have studied the ion bombardment induced amorphous-to-crystal transition in silicon using molecular dynamics techniques. The growth of small crystal seeds embedded in the amorphous phase has been monitored for several temperatures in order to get information on the effect of the thermal temperature increase introduced by the incoming ion. The role of ion-induced defects on the growth has been also studied

  4. Ion channels: molecular targets of neuroactive insecticides.

    Science.gov (United States)

    Raymond-Delpech, Valérie; Matsuda, Kazuhiko; Sattelle, Benedict M; Rauh, James J; Sattelle, David B

    2005-11-01

    Many of the insecticides in current use act on molecular targets in the insect nervous system. Recently, our understanding of these targets has improved as a result of the complete sequencing of an insect genome, i.e., Drosophila melanogaster. Here we examine the recent work, drawing on genetics, genomics and physiology, which has provided evidence that specific receptors and ion channels are targeted by distinct chemical classes of insect control agents. The examples discussed include, sodium channels (pyrethroids, p,p'-dichlorodiphenyl-trichloroethane (DDT), dihydropyrazoles and oxadiazines); nicotinic acetylcholine receptors (cartap, spinosad, imidacloprid and related nitromethylenes/nitroguanidines); gamma-aminobutyric acid (GABA) receptors (cyclodienes, gamma-BHC and fipronil) and L-glutamate receptors (avermectins). Finally, we have examined the molecular basis of resistance to these molecules, which in some cases involves mutations in the molecular target, and we also consider the future impact of molecular genetic technologies in our understanding of the actions of neuroactive insecticides.

  5. Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions

    DEFF Research Database (Denmark)

    Drewsen, Michael

    2011-01-01

    [7,8,9]. Furthermore, in order to learn more about the chemistry in interstellar clouds, astrochemists can benefit greatly from direct measurements on cold reactions in laboratories [9]. Working with MgH+ molecular ions in a linear Paul trap, we routinely cool their translational degree of freedom...... by sympathetic cooling with Doppler laser cooled Mg+ ions. Giving the time for the molecules to equilibrate internally to the room temperature blackbody radiation, the vibrational degree of freedom will freeze out, leaving only the rotational degree of freedom to be cooled. We report here on the implementation...... results imply that, through this technique, cold molecular-ion experiments can now be carried out at cryogenic temperatures in room-temperature set-ups. References [1] Koelemeij, J. C. J., Roth, B., Wicht, A., Ernsting, I. and Schiller, S., Phys. Rev. Lett. 98, 173002 (2007). [2] Hudson, J. J., Sauer, B...

  6. Transmission of fast molecular ions through thin foils

    International Nuclear Information System (INIS)

    Pietsch, W.J.; Gemmell, D.S.; Cooney, P.J.; Kanter, E.P.; Kurath, D.; Ratkowski, A.J.; Vager, Z.; Zabransky, B.J.

    1979-01-01

    New results on the transmission of fast molecular ions through thin foils are presented and a mechanism for the transmission process is proposed. The main feature of the postulated mechanism is that a finite fraction of the incident molecular beam does not undergo a strong Coulomb explosion while traversing the foil. Because the emerging fragments are at large internuclear separations, there is an enhanced probability for the formation of bound, long-range, excited electronic states following electron capture at the rear surface of the target

  7. MOLECULAR CLOUD CHEMISTRY AND THE IMPORTANCE OF DIELECTRONIC RECOMBINATION

    International Nuclear Information System (INIS)

    Bryans, P.; Kreckel, H.; Savin, D. W.; Roueff, E.; Wakelam, V.

    2009-01-01

    Dielectronic recombination (DR) of singly charged ions is a reaction pathway that is commonly neglected in chemical models of molecular clouds. In this study we include state-of-the-art DR data for He + , C + , N + , O + , Na + , and Mg + in chemical models used to simulate dense molecular clouds, protostars, and diffuse molecular clouds. We also update the radiative recombination (RR) rate coefficients for H + , He + , C + , N + , O + , Na + , and Mg + to the current state-of-the-art values. The new RR data have little effect on the models. However, the inclusion of DR results in significant differences in gas-grain models of dense, cold molecular clouds for the evolution of a number of surface and gas-phase species. We find differences of a factor of 2 in the abundance for 74 of the 655 species at times of 10 4 -10 6 yr in this model when we include DR. Of these 74 species, 16 have at least a factor of 10 difference in abundance. We find the largest differences for species formed on the surface of dust grains. These differences are due primarily to the addition of C + DR, which increases the neutral C abundance, thereby enhancing the accretion of C onto dust. These results may be important for the warm-up phase of molecular clouds when surface species are desorbed into the gas phase. We also note that no reliable state-of-the-art RR or DR data exist for Si + , P + , S + , Cl + , and Fe + . Modern calculations for these ions are needed to better constrain molecular cloud models.

  8. The rotational temperature of polar molecular ions in Coulomb crystals

    International Nuclear Information System (INIS)

    Bertelsen, Anders; Joergensen, Solvejg; Drewsen, Michael

    2006-01-01

    With MgH + ions as a test case, we investigate to what extent the rotational motion of smaller polar molecular ions sympathetically cooled into Coulomb crystals in linear Paul traps couples to the translational motions of the ion ensemble. By comparing the results obtained from rotational resonance-enhanced multiphoton photo-dissociation experiments with data from theoretical simulations, we conclude that the effective rotational temperature exceeds the translational temperature (<100 mK) by more than two orders of magnitude, indicating a very weak coupling. (letter to the editor)

  9. Trapped ion simulation of molecular spectrum

    Science.gov (United States)

    Shen, Yangchao; Lu, Yao; Zhang, Kuan; Zhang, Shuaining; Huh, Joonsuk; Kim, Kihwan

    2016-05-01

    Boson sampling had been suggested as a classically intractable and quantum mechanically manageable problem via computational complexity theory arguments. Recently, Huh and co-workers proposed theoretically a modified version of boson sampling, which is designed to simulate a molecular problem, as a practical application. Here, we report the experimental implementation of the theoretical proposal with a trapped ion system. As a first demonstration, we perform the quantum simulation of molecular vibronic profile of SO2, which incorporates squeezing, rotation and coherent displacements operations, and the collective projection measurement on phonon modes. This work was supported by the National Basic Research Program of China 11CBA00300, 2011CBA00301, National Natural Science Foundation of China 11374178, 11574002. Basic Science Research Program of Korea NRF-2015R1A6A3A04059773.

  10. Study of the interaction of potassium ion channel protein with micelle by molecular dynamics simulation

    Science.gov (United States)

    Shantappa, Anil; Talukdar, Keka

    2018-04-01

    Ion channels are proteins forming pore inside the body of all living organisms. This potassium ion channel known as KcsA channel and it is found in the each cell and nervous system. Flow of various ions is regulated by the function of the ion channels. The nerve ion channel protein with protein data bank entry 1BL8, which is basically an ion channel protein in Streptomyces Lividans and which is taken up to form micelle-protein system and the system is analyzed by using molecular dynamics simulation. Firstly, ion channel pore is engineered by CHARMM potential and then Micelle-protein system is subjected to molecular dynamics simulation. For some specific micelle concentration, the protein unfolding is observed.

  11. Molecular Mechanisms of Ion-Specific Effects on Proteins

    Czech Academy of Sciences Publication Activity Database

    Rembert, K. B.; Paterová, Jana; Heyda, Jan; Hilty, Ch.; Jungwirth, Pavel; Cremer, P. S.

    2012-01-01

    Roč. 134, č. 24 (2012), s. 10039-10046 ISSN 0002-7863 R&D Projects: GA ČR GA203/08/0114 Institutional research plan: CEZ:AV0Z40550506 Keywords : ions * proteins * molecular dynamics * NMR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 10.677, year: 2012

  12. Chemical effects induced by ion implantation in molecular solids

    International Nuclear Information System (INIS)

    Foti, G.; Calcagno, L.; Puglisi, O.

    1983-01-01

    Ion implantation in molecular solids as ice, frozen noble gases, benzene and polymers produces a large amount of new molecules compared to the starting materials. Mass and energy analysis of ejected molecules together with the erosion yield, are discussed for several ion-target combinations at low temperature. The observed phenomena are analyzed in terms of deposited ennergy in electronic and nuclear collisions, for incoming beams, as helium or argon, in the range 10-2000 keV. (orig.)

  13. Molecular analysis of carbon ion-induced mutations in Arabidopsis thaliana

    International Nuclear Information System (INIS)

    Shikazono, Naoya; Tanaka, Atsushi; Watanabe, Hiroshi; Tano, Shigemitsu; Yokota, Yukihiko

    1998-01-01

    In order to elucidate the characteristics of the mutations induced by ion particles at the molecular level in plants, mutated loci in carbon ion-induced mutants of Arabidopsis were investigated by PCR and Southern blot analyses. In the present study, two lines of gl1 mutant and two lines of tt4 mutant were isolated after carbon ion-irradiation. Out of four mutants, one had a deletion, other two contained rearrangements, and one had a point-like mutation. From the present result, it was suggested that ion particles induced different kinds of alterations of the DNA and therefore they could produce various types of mutant alleles in plants. (author)

  14. Electron collisions and internal excitation in stored molecular ion beams

    International Nuclear Information System (INIS)

    Buhr, H.

    2006-01-01

    In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He + 2 . The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He + 2 , which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD + is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

  15. Electron collisions and internal excitation in stored molecular ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Buhr, H.

    2006-07-26

    In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He{sup +}{sub 2}. The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He{sup +}{sub 2}, which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD{sup +} is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

  16. The abundance and emission of H2O and O-2 in clumpy molecular clouds

    NARCIS (Netherlands)

    Spaans, M; van Dishoeck, EF

    2001-01-01

    Recent observations with the Submillimeter Wave Astronomy Satellite (SWAS) indicate abundances of gaseous H2O and O-2 in dense molecular clouds that are significantly lower than those found in standard homogeneous chemistry models. We present here results for the thermal and chemical balance of

  17. A controllable molecular sieve for Na+ and K+ ions.

    Science.gov (United States)

    Gong, Xiaojing; Li, Jichen; Xu, Ke; Wang, Jianfeng; Yang, Hui

    2010-02-17

    The selective rate of specific ion transport across nanoporous material is critical to biological and nanofluidic systems. Molecular sieves for ions can be achieved by steric and electrical effects. However, the radii of Na(+) and K(+) are quite similar; they both carry a positive charge, making them difficult to separate. Biological ionic channels contain precisely arranged arrays of amino acids that can efficiently recognize and guide the passage of K(+) or Na(+) across the cell membrane. However, the design of inorganic channels with novel recognition mechanisms that control the ionic selectivity remains a challenge. We present here a design for a controllable ion-selective nanopore (molecular sieve) based on a single-walled carbon nanotube with specially arranged carbonyl oxygen atoms modified inside the nanopore, which was inspired by the structure of potassium channels in membrane spanning proteins (e.g., KcsA). Our molecular dynamics simulations show that the remarkable selectivity is attributed to the hydration structure of Na(+) or K(+) confined in the nanochannels, which can be precisely tuned by different patterns of the carbonyl oxygen atoms. The results also suggest that a confined environment plays a dominant role in the selectivity process. These studies provide a better understanding of the mechanism of ionic selectivity in the KcsA channel and possible technical applications in nanotechnology and biotechnology, including serving as a laboratory-in-nanotube for special chemical interactions and as a high-efficiency nanodevice for purification or desalination of sea and brackish water.

  18. Inelastic surface collisions and the desorption of massive molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Macfarlane, R D [Texas A and M Univ., College Station (USA). Dept. of Chemistry

    1983-01-01

    The interaction of high energy ions in the region of electronic stopping (1 MeV u/sup -1/) stimulates the desorption of massive molecular ions of biomolecules such as insulin. The experimental details of the measurements are given with some examples of application for analytical mass spectrometry. Studies on the role of the incident ion (accelerator beam experiments) are reviewed as well as the contribution of the matrix to the desorption-ionization process. How the electronic relaxation process couples to desorption-ionization is a central question in understanding the overall mechanism of the process.

  19. Solvation of ions in the gas-phase: a molecular dynamics simulation

    Science.gov (United States)

    Cabarcos, Orlando M.; Lisy, James M.

    1996-07-01

    Molecular dynamics simulations have been performed on the collision between a cesium ion and a cluster of twenty methanol molecules. This process, generating a solvated ion, was studied over a range (1 to 25 eV) of eight collision energies. Preliminary analysis of this gas phase solvation has included the distribution of final ion cluster sizes, fragmentation patterns, solvation timescales and energetics. Two distinct patterns have emerged: a ballistic penetration of the neutral cluster at the higher collision energies and an evaporative evolution of the cluster ion at lower collision energies.

  20. Measurement of the density profile of pure and seeded molecular beams by femtosecond ion imaging

    NARCIS (Netherlands)

    Meng, C.; Janssen, M.H.M.

    2015-01-01

    Here, we report on femtosecond ion imaging experiments to measure the density profile of a pulsed supersonic molecular beam. Ion images are measured for both a molecular beam and bulk gas under identical experimental conditions via femtosecond multiphoton ionization of Xe atoms. We report the

  1. Ion Mobility Mass Spectrometry Direct Isotope Abundance Analysis

    International Nuclear Information System (INIS)

    Manard, Manuel J.; Weeks, Stephan; Kyle, Kevin

    2010-01-01

    The nuclear forensics community is currently engaged in the analysis of illicit nuclear or radioactive material for the purposes of non-proliferations and attribution. One technique commonly employed for gathering nuclear forensics information is isotope analysis. At present, the state-of-the-art methodology for obtaining isotopic distributions is thermal ionization mass spectrometry (TIMS). Although TIMS is highly accurate at determining isotope distributions, the technique requires an elementally pure sample to perform the measurement. The required radiochemical separations give rise to sample preparation times that can be in excess of one to two weeks. Clearly, the nuclear forensics community is in need of instrumentation and methods that can expedite their decision making process in the event of a radiological release or nuclear detonation. Accordingly, we are developing instrumentation that couples a high resolution IM drift cell to the front end of a MS. The IM cell provides a means of separating ions based upon their collision cross-section and mass-to-charge ratio (m/z). Two analytes with the same m/z, but with different collision cross-sections (shapes) would exit the cell at different times, essentially enabling the cell to function in a similar manner to a gas chromatography (GC) column. Thus, molecular and atomic isobaric interferences can be effectively removed from the ion beam. The mobility selected chemical species could then be introduced to a MS for high-resolution mass analysis to generate isotopic distributions of the target analytes. The outcome would be an IM/MS system capable of accurately measuring isotopic distributions while concurrently eliminating isobaric interferences and laboratory radiochemical sample preparation. The overall objective of this project is developing instrumentation and methods to produce near real-time isotope distributions with a modular mass spectrometric system that performs the required gas-phase chemistry and

  2. Structural characterization of phospholipids by matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry.

    Science.gov (United States)

    Marto, J A; White, F M; Seldomridge, S; Marshall, A G

    1995-11-01

    Matrix-assisted laser desorption/ionization (MALDI) Fourier transform ion cyclotron resonance mass spectrometry provides for structural analysis of the principal biological phospholipids: glycerophosphatidylcholine, -ethanolamine, -serine, and -inositol. Both positive and negative molecular or quasimolecular ions are generated in high abundance. Isolated molecular ions may be collisionally activated in the source side of a dual trap mass analyzer, yielding fragments serving to identify the polar head group (positive ion mode) and fatty acid side chains (negative ion mode). Azimuthal quadrupolar excitation following collisionally activated dissociation refocuses productions close to the solenoid axis; subsequent transfer of product ions to the analyzer ion trap allows for high-resolution mass analysis. Cyro-cooling of the sample probe with liquid nitrogen greatly reduces matrix adduction encountered in the negative ion mode.

  3. Experimental investigation of the formation of negative hydrogen ions in collisions between positive ions and atomic or molecular targets

    International Nuclear Information System (INIS)

    Lattouf, Elie

    2013-01-01

    The formation of the negative hydrogen ion (H - ) in collisions between a positive ion and a neutral atomic or molecular target is studied experimentally at impact energies of a few keV. The doubly-differential cross sections for H - formation are measured as a function of the kinetic energy and emission angle for the collision systems OH + + Ar and O + + H 2 O at 412 eV/a.m.u. These H - ions can be emitted at high energies (keV) in hard quasi-elastic two-body collisions involving a large momentum transfer to the H center. However, H - anions are preferentially emitted at low energy (eV) due to soft many-body (≥ 2) collisions resulting in a low momentum transfer. The formation of H - ions by electron capture follows excitation or ionization of the molecule. The molecular fragmentation dynamics is modeled to simulate the emission of H - ions. The overall good agreement between the simulation and the experiment leads to the understanding of most of the experimental observations. (author) [fr

  4. Development of a Submillimeter Multipass Spectrometer for the Study of Molecular Ions

    Science.gov (United States)

    Carroll, A.; Rocher, B.; Laas, J. C.; Deprince, B. A.; Hays, B.; Weaver, S. L. Widicus; Lang, S.

    2012-06-01

    We have developed a multipass spectrometer for the submillimeter spectral region that is being used to study molecular ions through gas phase spectroscopy. The optical configuration is based on the design of Perry and coworkers that was implemented in the optical regime. To our knowledge, this is the first implementation of this optical configuration at long wavelengths. The setup involves two nearly concentric spherical mirrors that focus the multiple beam passes into a small area, or ``waist'', in the middle of the sample chamber. A supersonic molecular beam is coupled to the setup so that the molecular beam crosses the optical path at the waist. Initial studies have focused on neutral test molecules to probe the physical properties of the molecular beam under various arrangements of the molecular source relative to the optical path. Current studies focus on coupling a plasma discharge source to the setup to enable the study of molecular ions. Here we present the design of this instrument, compare the spectrometer capabilities to a traditional single pass spectrometer, and discuss the results of initial spectroscopic studies.

  5. Nonlinear effects in defect production by atomic and molecular ion implantation

    International Nuclear Information System (INIS)

    David, C.; Dholakia, Manan; Chandra, Sharat; Nair, K. G. M.; Panigrahi, B. K.; Amirthapandian, S.; Amarendra, G.; Varghese Anto, C.; Santhana Raman, P.; Kennedy, John

    2015-01-01

    This report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al 3 , resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed due to Al 4 implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations

  6. Acceleration of cluster and molecular ions by TIARA 3 MV tandem accelerator

    CERN Document Server

    Saitoh, Y; Tajima, S

    2000-01-01

    We succeeded in accelerating molecular and cluster ions (B sub 2 sub - sub 4 , C sub 2 sub - sub 1 sub 0 , O sub 2 , Al sub 2 sub - sub 4 , Si sub 2 sub - sub 4 , Cu sub 2 sub - sub 3 , Au sub 2 sub - sub 3 , LiF, and AlO) to MeV energies with high-intensity beam currents by means of a 3 MV tandem accelerator in the TIARA facility. These cluster ions were generated by a cesium sputter-type negative ion source. We tested three types of carbon sputter cathodes in which graphite powder was compressed with different pressures. The pressure difference affected the generating ratio of clusters generated to single atom ions extracted from the source and it appeared that the high-density cathode was suitable. We also investigated the optimum gas pressure for charge exchange in the tandem high-voltage terminal. Clusters of larger size tend to require lower pressure than do smaller ones. In addition, we were able to obtain doubly charged AlO molecular ions. (authors)

  7. Experimental Investigation of Impact-Induced Molecular Desorption by 4.2 MeV/u Pb ions

    CERN Document Server

    Chanel, M; Laurent, Jean Michel; Madsen, N; Mahner, E

    2001-01-01

    In preparation for the heavy ion program of the LHC, accumulation and cooling test with lead ion beams have been performed in the LEAR storage ring. These tests have revealed that due to the unexpected, large outgassing of the vacuum system, the dynamic pressure of the ring could not be maintained low enough to reach the required beam intensities. To determine the actions necessary to lower the dynamic pressure rise, an experimental program has been initiated for measuring the molecular desorption yields of stainless steel vacuum chambers by the impact of 4.2 MeV/u lead ions with the charge states +27 and +53. The test chambers were exposed either at grazing or at perpendicular incidence. Different surface treatments are reported in terms of the molecular desorption yields for H2, CH4, CO and CO2. Unpexpected large values of molecular yields per incident ion up to 2x104 molecules/ion have been observed. The implications of these results for the vacuum system of the future ion accumulator ring (LEIR) and possi...

  8. Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

    Science.gov (United States)

    Cernusca, S.; Winter, HP.; Aumayr, F.; Díez Muiño, R.; Juaristi, J. I.

    2003-04-01

    Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to "projectile molecular effects" (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials.

  9. Multiparticle 3D imaging technique to study the structure of molecular ions

    International Nuclear Information System (INIS)

    Koenig, W.; Faibis, A.; Kanter, E.P.; Vager, Z.; Zabransky, B.J.

    1984-01-01

    When energetic molecular ions (E/sub ion/ = 0.1 to 0.5 MeV/amu) pass through thin solid targets a Coulomb explosion ensues due to the rapid (approx. 10 -17 s) stripping of the valence electrons. This process has been successfully used to derive stereochemical information on diatomic and on selected triatomic ions. In order to investigate more complex molecular ions as well as to obtain more accurate and detailed structure information, a large area, multiparticle, position- and time-sensitive detector has been developed to detect all atomic fragments in coincidence. The requirement of multiparticle detection independent of the relative particle positions leads to a rather complex data-readout and -reduction system containing approx. 650 analog-to-digital conversions per event. The system relies heavily on techniques developed for high energy physics experiments during recent years. The single event resolution of the apparatus with respect to bond-lengths and -angles has been studied by Monte Carlo simulations and is typically a few percent

  10. Rotational laser cooling of vibrationally and translationally cold molecular ions

    DEFF Research Database (Denmark)

    Staanum, Peter; Højbjerre, Klaus; Skyt, Peter Sandegaard

    2010-01-01

    Stationary molecules in well-defined internal states are of broad interest for physics and chemistry. In physics, this includes metrology 1, 2, 3 , quantum computing 4, 5 and many-body quantum mechanics 6, 7 , whereas in chemistry, state-prepared molecular targets are of interest for uni......-molecular reactions with coherent light fields 8, 9 , for quantum-state-selected bi-molecular reactions 10, 11, 12 and for astrochemistry 12 . Here, we demonstrate rotational ground-state cooling of vibrationally and translationally cold MgH+ ions, using a laser-cooling scheme based on excitation of a single...

  11. Laser induced fluorescence of trapped molecular ions

    International Nuclear Information System (INIS)

    Winn, J.S.

    1980-10-01

    Laser induced fluoresence (LIF) spectra (laser excitation spectra) are conceptually among the most simple spectra to obtain. One need only confine a gaseous sample in a suitable container, direct a laser along one axis of the container, and monitor the sample's fluorescence at a right angle to the laser beam. As the laser wavelength is changed, the changes in fluorescence intensity map the absorption spectrum of the sample. (More precisely, only absorption to states which have a significant radiative decay component are monitored.) For ion spectroscopy, one could benefit in many ways by such an experiment. Most optical ion spectra have been observed by emission techniques, and, aside from the problems of spectral analysis, discharge emission methods often produce the spectra of many species, some of which may be unknown or uncertain. Implicit in the description of LIF given above is certainty as to the chemical identity of the carrier of the spectrum. This article describes a method by which the simplifying aspects of LIF can be extended to molecular ions

  12. Ion Flux Measurements in Electron Beam Produced Plasmas in Atomic and Molecular Gases

    Science.gov (United States)

    Walton, S. G.; Leonhardt, D.; Blackwell, D. D.; Murphy, D. P.; Fernsler, R. F.; Meger, R. A.

    2001-10-01

    In this presentation, mass- and time-resolved measurements of ion fluxes sampled from pulsed, electron beam-generated plasmas will be discussed. Previous works have shown that energetic electron beams are efficient at producing high-density plasmas (10^10-10^12 cm-3) with low electron temperatures (Te < 1.0 eV) over the volume of the beam. Outside the beam, the plasma density and electron temperature vary due, in part, to ion-neutral and electron-ion interactions. In molecular gases, electron-ion recombination plays a significant role while in atomic gases, ion-neutral interactions are important. These interactions also determine the temporal variations in the electron temperature and plasma density when the electron beam is pulsed. Temporally resolved ion flux and energy distributions at a grounded electrode surface located adjacent to pulsed plasmas in pure Ar, N_2, O_2, and their mixtures are discussed. Measurements are presented as a function of operating pressure, mixture ratio, and electron beam-electrode separation. The differences in the results for atomic and molecular gases will also be discussed and related to their respective gas-phase kinetics.

  13. Thermal characterization of Ag and Ag + N ion implanted ultra-high molecular weight polyethylene (UHMWPE)

    Science.gov (United States)

    Sokullu Urkac, E.; Oztarhan, A.; Tihminlioglu, F.; Kaya, N.; Ila, D.; Muntele, C.; Budak, S.; Oks, E.; Nikolaev, A.; Ezdesir, A.; Tek, Z.

    2007-08-01

    Most of total hip joints are composed of ultra-high molecular weight polyethylene (UHMWPE). However, as ultra-high molecular weight polyethylene is too stable in a body, wear debris may accumulate and cause biological response such as bone absorption and loosening of prosthesis. In this study, ultra-high molecular weight polyethylene samples were Ag and Ag + N hybrid ion implanted by using MEVVA ion implantation technique to improve its surface properties. Samples were implanted with a fluence of 1017 ion/cm2 and extraction voltage of 30 kV. Implanted and unimplanted samples were investigated by thermo-gravimetry analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) analysis, scanning electron microscopy (SEM), optical microscopy (OM) and contact Angle measurement. Thermal characterization results showed that the ion bombardment induced an increase in the % crystallinity, onset and termination degradation temperatures of UHMWPE.

  14. Hydrogen molecular ions for improved determination of fundamental constants

    NARCIS (Netherlands)

    Karr, J.-P.; Hilico, L.; Koelemeij, J.C.J.; Korobov, V.I.

    2016-01-01

    The possible use of high-resolution rovibrational spectroscopy of the hydrogen molecular ions H-2(+) and HD+ for an independent determination of several fundamental constants is analyzed. While these molecules had been proposed for the metrology of nuclear-to-electron mass ratios, we show that they

  15. The transmission of fast molecular ions through thin foils

    International Nuclear Information System (INIS)

    Pietsch, W.J.; Gemmell, D.S.; Cooney, P.J.; Kanter, E.P.; Kurath, D.; Ratkowski, A.J.; Vager, Z.; Zabransky, B.J.

    1980-01-01

    We present new results on the transmission of fast molecular ions through thin foils and propose a mechanism for the transmission process. The main feature of the postulated mechanism is that a finite fraction of the incident molecular beam does not undergo a strong Coulomb explosion while traversing the foil. Because the emerging fragments are at large internuclear separations, there is an enhanced probability for the formation of bound, long-range, excited electronic states following electron capture at the rear surface of the target. (orig.)

  16. Unexpected mobility of OH+ and OD+ molecular ions in cooled helium gas

    International Nuclear Information System (INIS)

    Isawa, R; Yamazoe, J; Tanuma, H; Ohtsuki, K

    2012-01-01

    Mobilities of OH + and OD + ions in cooled helium gas have been measured at gas temperature of 4.3 K. Measured mobilities of both ions as a function of an effective temperature T eff show a minimum around 80 K, and they are approaching to the polarization limits at very low T eff . These findings will be related to the extremely strong anisotropy of the interaction potential between the molecular ion and helium atom.

  17. Theoretical study of the electronic structure of different states of the KRb+ molecular ion

    International Nuclear Information System (INIS)

    Korek, M.; Younis, G.

    2000-01-01

    Full text.The molecular activities in ultra-cold alkali atom trapping stimulate theoretical developments to compute relevant adiabatic potential curves, especially in the framework of the pseudopotential methods. For these methods the molecular ion KRb+ is treated as system with one active electron moving in a field of two ionic cores, where core valence electron interactions are presented by an effective potential. Potential energies have been calculated over a wide range of internuclear distance (5.0-60a o ) for the lowest states of symmetry 2 Σ, 2 Π, 2 Δ and Ω for the molecular ion KRb+. To avoid an over estimation of the dissociation energy the perturbative treatment is replaced by an l-dependent core-polarization potential of the Foucrault et al. For the one valence electron of the two considered atoms, we recalculated the polarization potential cut-off parameters r k l , and r R b l by taking l=0,1,2 and r i 2 =r i 3 . Molecular orbital for the molecular ion KRb+ were derived from Self Consistent Field calculations (SCF), and full valence Configuration Interaction (IC) calculations were performed. Extensive tables of energy values versus internuclear distance are displayed and molecular spectroscopic constants have been derived, for the first time, for the bound states with regular shape

  18. Thermal characterization of Ag and Ag + N ion implanted ultra-high molecular weight polyethylene (UHMWPE)

    Energy Technology Data Exchange (ETDEWEB)

    Sokullu Urkac, E. [Department of Materials Science, Izmir High Technology Institute, Gulbahcekoyu Urla, Izmir (Turkey)]. E-mail: emelsu@gmail.com; Oztarhan, A. [Bioengineering Department, Ege University, Bornova, Izmir 35100 (Turkey); Tihminlioglu, F. [Department of Chemical Engineering, Izmir High Technology Institute, Gulbahcekoyu Urla, Izmir (Turkey); Kaya, N. [Bioengineering Department, Ege University, Bornova, Izmir 35100 (Turkey); Ila, D. [Center for Irradiation of Materials, Alabama A and M University, Normal AL 35762 (United States); Muntele, C. [Center for Irradiation of Materials, Alabama A and M University, Normal AL 35762 (United States); Budak, S. [Center for Irradiation of Materials, Alabama A and M University, Normal AL 35762 (United States); Oks, E. [H C Electronics Institute, Tomsk (Russian Federation); Nikolaev, A. [H C Electronics Institute, Tomsk (Russian Federation); Ezdesir, A. [R and D Department, PETKIM Holding A.S., Aliaga, Izmir 35801 (Turkey); Tek, Z. [Department of Physics, Celal Bayar University, Manisa (Turkey)

    2007-08-15

    Most of total hip joints are composed of ultra-high molecular weight polyethylene (UHMWPE ). However, as ultra-high molecular weight polyethylene is too stable in a body, wear debris may accumulate and cause biological response such as bone absorption and loosening of prosthesis. In this study, ultra-high molecular weight polyethylene samples were Ag and Ag + N hybrid ion implanted by using MEVVA ion implantation technique to improve its surface properties. Samples were implanted with a fluence of 10{sup 17} ion/cm{sup 2} and extraction voltage of 30 kV. Implanted and unimplanted samples were investigated by thermo-gravimetry analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) analysis, scanning electron microscopy (SEM), optical microscopy (OM) and contact Angle measurement. Thermal characterization results showed that the ion bombardment induced an increase in the % crystallinity, onset and termination degradation temperatures of UHMWPE.

  19. Dissociation mechanism of HNIW ions investigated by chemical ionization and electron impact mass spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rongjie; Xiao, Hemiao [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China)

    2006-04-15

    Chemical Ionization (CI) with Collision-Induced Dissociation (CID) spectroscopy and Electron Impacting (EI) with metastable Mass analyzed Ion Kinetic Energy (MIKE) spectroscopy have been applied to study ionic dissociations of Hexanitrohexaazaisowurtzitane (HNIW). Similarities and differences between EI/MIKE and CI/CID mass spectra of HNIW were analyzed. In EI mass spectra, the ions [HNIW-n NO{sub 2}]{sup +} (n=2-5), such as the ion at m/z 347, were less frequent (1-2% relative abundance), but in CI mass spectra, these ions were very abundant. For some ions of large molar mass from HNIW, their dissociations pathways from parent ions to daughter ions were built according to CID and MIKE spectra. Molecular ions of HNIW with a protonated nitro group at five-member ring seem more stable than at six-member ring. The HNIW ions losing five of six nitro groups are very stable based on CID spectra, which agrees with some research results for thermal decomposition of HNIW in literature. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  20. Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

    International Nuclear Information System (INIS)

    Cernusca, S.; Winter, H.P.; Aumayr, F.; Diez Muino, R.; Juaristi, J.I.

    2003-01-01

    Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy <10 keV) on atomically clean surfaces of carbon-fiber inforced graphite used as first-wall armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to 'projectile molecular effects' (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials

  1. Molecular projectile effects for kinetic electron emission from carbon- and metal-surfaces bombarded by slow hydrogen ions

    CERN Document Server

    Cernusca, S; Aumayr, F; Diez-Muino, R; Juaristi, J I

    2003-01-01

    Total yields for kinetic electron emission (KE) have been determined for impact of hydrogen monomer-, dimer- and trimer-ions (impact energy <10 keV) on atomically clean surfaces of carbon-fiber inforced graphite used as first-wall armour in magnetic fusion devices. The data are compared with KE yields for impact of same projectile ions on atomically clean highly oriented pyrolytic graphite and polycrystalline gold. We discuss KE yields for the different targets if bombarded by equally fast molecular and atomic ions in view to 'projectile molecular effects' (different yields per proton for equally fast atomic and molecular ions), which are expected from calculated electronic projectile energy losses in these target materials.

  2. Recent advances in biological effect and molecular mechanism of arabidopsis thaliana irradiated by ion beams

    International Nuclear Information System (INIS)

    Wu Dali; Hou Suiwen; Li Wenjian

    2008-01-01

    Newly research progresses were summarized in effect of ion beams on seed surface, biological effect, growth, development, gravitropism and so on. Furthermore, mutation molecular mechanism of Arabidopsis thaliana was discussed, for example, alteration of DNA bases, DNA damage, chromosomal recombination, characteristics of mutant transmissibility, etc. Meanwhile, the achievements of transfer- ring extraneous gene to Arabidopsis thaliana by ion beams were reviewed in the paper. At last, the future prospective are also discussed here in mutation molecular mechanism and the potential application of biological effect of heavy ion beams. (authors)

  3. On the theory of a dissociative recombination of electrons and molecular ions

    International Nuclear Information System (INIS)

    Golubkov, G.V.; Drygin, S.V.; Ivanov, G.K.

    1995-01-01

    The present paper deals with a detailed description of molecular recombination of the electron and two-atom molecular ion, as well as with consideration of the this complex quantum-mechanical process. It is shown that this relationship results in a displacement of vibrational resonance levels and deformation of line contour

  4. Secondary electron emission from Au by medium energy atomic and molecular ions

    CERN Document Server

    Itoh, A; Obata, F; Hamamoto, Y; Yogo, A

    2002-01-01

    Number distributions of secondary electrons emitted from a Au metal surface have been measured for atomic and molecular ions of H sup + , He sup + , C sup + , N sup + , O sup + , H sup + sub 2 , H sup + sub 3 , HeH sup + , CO sup + and O sup + sub 2 in the energy range 0.3-2.0 MeV. The emission statistics obtained are described fairly well by a Polya function. The Polya parameter b, determining the distribution shape, is found to decrease monotonously with increasing emission yield gamma, revealing a surprising relationship of b gamma approx 1 over the different projectile species and impact energies. This finding supports certainly the electron cascading model. Also we find a strong negative molecular effect for heavier molecular ions, showing a significant reduction of gamma compared to the estimated values using constituent atomic projectile data.

  5. The molecular mechanism of multi-ion conduction in K{sup +} channels

    Energy Technology Data Exchange (ETDEWEB)

    Gwan, J.F.

    2007-01-19

    Steered molecular dynamics (SMD) simulation method is applied to a fully solvated membrane-channel model for studying the ion permeation process in potassium channels. The channel model is based on the crystallographic structure of a prokaryotic K{sup +} channel- the KcsA channel, which is a representative of most known eukaryotic K{sup +} channels. It has long been proposed that the ion transportation in a conventional K{sup +}-channel follows a multi-ion fashion: permeating ions line in a queue in the channel pore and move in a single file through the channel. The conventional view of multi-ion transportation is that the electrostatic repulsion between ions helps to overcome the attraction between ions and the channel pore. In this study, we proposed two SMD simulation schemes, referred to 'the single-ion SMD' simulations and 'the multi-ion SMD' simulations. Concerted movements of a K-W-K sequence in the selectivity filter were observed in the single-ion SMD simulations. The analysis of the concerted movement reveals the molecular mechanism of the multi-ion transportation. It shows that, rather than the long range electrostatic interaction, the short range polar interaction is a more dominant factor in the multi-ion transportation. The polar groups which play a role in the concerted transportation are the water molecules and the backbone carbonyl groups of the selectivity filter. The polar interaction is sensitive to the relative orientation of the polar groups. By changing the orientation of a polar group, the interaction may switch from attractive to repulsive or vice versa. By this means, the energy barrier between binding sites in the selectivity filter can be switched on and off, and therefore the K{sup +} may be able to move to the neighboring binding site without an external driving force. The concerted transportation in the selectivity filter requires a delicate cooperation between K{sup +}, waters, and the backbone carbonyl groups. To

  6. Simulation of the energy spectra of original versus recombined H2+ molecular ions transmitted through thin foils

    International Nuclear Information System (INIS)

    Barriga-Carrasco, Manuel D.; Garcia-Molina, Rafael

    2004-01-01

    This work presents the results of computer simulations for the energy spectra of original versus recombined H 2 + molecular ions transmitted through thin amorphous carbon foils, for a broad range of incident energies. A detailed description of the projectile motion through the target has been done, including nuclear scattering and Coulomb repulsion as well as electronic self-retarding and wake forces; the two latter are calculated in the dielectric formalism framework. Differences in the energy spectra of recombined and original transmitted H 2 + molecular ions clearly appear in the simulations, in agreement with the available experimental data. Our simulation code also differentiates the contributions due to original and to recombined H 2 + molecular ions when the energy spectra contain both contributions, a feature that could be used for experimental purposes in estimating the ratio between the number of original and recombined H 2 + molecular ions transmitted through thin foils

  7. Atomistic simulation of damage production by atomic and molecular ion irradiation in GaN

    International Nuclear Information System (INIS)

    Ullah, M. W.; Kuronen, A.; Nordlund, K.; Djurabekova, F.; Karaseov, P. A.; Titov, A. I.

    2012-01-01

    We have studied defect production during single atomic and molecular ion irradiation having an energy of 50 eV/amu in GaN by molecular dynamics simulations. Enhanced defect recombination is found in GaN, in accordance with experimental data. Instantaneous damage shows non-linearity with different molecular projectile and increasing molecular mass. Number of instantaneous defects produced by the PF 4 molecule close to target surface is four times higher than that for PF 2 molecule and three times higher than that calculated as a sum of the damage produced by one P and four F ion irradiation (P+4×F). We explain this non-linearity by energy spike due to molecular effects. On the contrary, final damage created by PF 4 and PF 2 shows a linear pattern when the sample cools down. Total numbers of defects produced by Ag and PF 4 having similar atomic masses are comparable. However, defect-depth distributions produced by these species are quite different, also indicating molecular effect.

  8. Getting the ion-protein interactions right in molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Duboué-Dijon, Elise; Mason, Philip E.; Jungwirth, Pavel

    2017-01-01

    Roč. 46, Suppl 1 (2017), S66 ISSN 0175-7571. [IUPAB congress /19./ and EBSA congress /11./. 16.07.2017-20.07.2017, Edinburgh] Institutional support: RVO:61388963 Keywords : ion-protein interaction * molecular dynamics simulations * neutron scattering * insulin Subject RIV: BO - Biophysics

  9. Molecular dynamics simulations to examine structure, energetics, and evaporation/condensation dynamics in small charged clusters of water or methanol containing a single monatomic ion.

    Science.gov (United States)

    Daub, Christopher D; Cann, Natalie M

    2012-11-01

    We study small clusters of water or methanol containing a single Ca(2+), Na(+), or Cl(-) ion with classical molecular dynamics simulations, using models that incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems, (1) for isolated clusters initially prepared at different temperatures and (2) those with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the clusters as a function of size. Our data agree well with the abundant literature on hydrated ion clusters and offer some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the reparameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.

  10. Molecular growth in clusters of polycyclic aromatic hydrocarbons induced by collisions with ions

    International Nuclear Information System (INIS)

    Delaunay, Rudy

    2016-01-01

    This thesis concerns the experimental study of the interaction between low energy ions (keV range) and neutral isolated molecules or clusters of polycyclic aromatic hydrocarbons (PAH) in the gas phase. The use of ionising radiations on these complex molecular systems of astrophysical interest allowed to highlight processes of statistical fragmentation, corresponding to the redistribution of the energy through the degrees of freedom of the target, and non-statistical fragmentation, linked to binary collisions of the ions on the nuclei of the target. A mechanism of intermolecular growth in clusters of PAH is observed. It is associated to the ultrafast (≤ ps) formation of fragments inside the clusters following binary collisions. The presence of a molecular environment around the fragments formed during the interaction may initiate a process of reactivity between the fragments and the molecules of the clusters. More precisely, the study focusses on the importance of the electronic stopping power SE and the nuclear stopping power SN of the projectile ion. It shows that the molecular growth is enhanced when SN is higher than SE. This can be explained by the fact that the deposit of energy is mainly due to the interaction with the nuclei of the target. The process of growth has been observed for all the molecules of PAH studied during this thesis and also for nitrogenated analogues of the molecule of anthracene. This demonstrates that molecular growth may be efficiently induced by collisions of low energy ions with clusters of PAH. (author) [fr

  11. Sorption of Molecular Oxygen by Metal-Ion Exchanger Nanocomposites

    Science.gov (United States)

    Krysanov, V. A.; Plotnikova, N. V.; Kravchenko, T. A.

    2018-03-01

    Kinetic features are studied of the chemisorption and reduction of molecular oxygen from water by metal-ion exchanger nanocomposites that differ in the nature of the dispersed metal and state of oxidation. In the Pd equilibrium sorption coefficient for oxygen dissolved in water ranges from 20 to 50, depending on the nature and oxidation state of the metal component.

  12. Observation of visible emission from the molecular helium ion in the afterglow of a dense helium Z-pinch plasma

    International Nuclear Information System (INIS)

    Tucker, J.E.; Brake, M.L.; Gilgenbach, R.M.

    1986-01-01

    The authors present the results of axial and radial time resolved visible emission spectroscopy from the afterglow of a dense helium Z-pinch. These results show that the visible emissions in the pinch afterglow are dominated by line emissions from molecular helium and He II. Axial spectroscopy measurements show the occurrence of several absorption bands which cannot be identified as molecular or atomic helium nor impurities from the discharge chamber materials. The authors believe that these absorption bands are attributable to the molecular helium ion which is present in the discharge. The molecular ion has been observed by others in low pressure and temperature helium discharges directly by means of mass spectrometry and indirectly by the presence of helium atoms in the 2/sup 3/S state, (the He 2/sup 3/S state is believed to result from molecular helium ion recombination). However, the molecular helium ion has not previously been observed spectroscopically

  13. Molecular desorption of stainless steel vacuum chambers irradiated with 4.2 MeV/u lead ions

    CERN Document Server

    Mahner, E; Laurent, Jean Michel; Madsen, N

    2003-01-01

    In preparation for the heavy ion program of the Large Hadron Collider (LHC) at CERN, accumulation and cooling tests with lead ion beams have been performed in the Low Energy Antiproton Ring (LEAR). These tests have revealed that due to the unexpected large outgassing of the vacuum system, the dynamic pressure of the ring could not be maintained low enough to reach the required beam intensities. To determine the actions necessary to lower the dynamic pressure rise, an experimental program has been initiated for measuring the molecular desorption yields of stainless steel vacuum chambers by the impact of 4.2 MeV/u lead ions with the charge states +27 and +53. The test chambers were exposed either at grazing or at perpendicular incidence. Different surface treatments (glow-discharges, non-evaporable getter coating) are reported in terms of the molecular desorption yields for H2, CH4, CO, Ar and CO2. Unexpected large values of molecular yields per incident ion up to 2 104 molecules/ion have been observed. The red...

  14. Photodissociation spectroscopy of the dysprosium monochloride molecular ion

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, Alexander, E-mail: alexander.dunning@gmail.com; Schowalter, Steven J.; Puri, Prateek; Hudson, Eric R. [Department of Physics and Astronomy, University of California, Los Angeles, California 90095 (United States); Petrov, Alexander; Kotochigova, Svetlana [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2015-09-28

    We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl{sup +}. The photodissociation cross section for the photon energy range 35 500 cm{sup −1} to 47 500 cm{sup −1} is measured using an integrated ion trap and time-of-flight mass spectrometer; we observe a broad, asymmetric profile that is peaked near 43 000 cm{sup −1}. The theoretical cross section is determined from electronic potentials and transition dipole moments calculated using the relativistic configuration-interaction valence-bond and coupled-cluster methods. The electronic structure of DyCl{sup +} is extremely complex due to the presence of multiple open electronic shells, including the 4f{sup 10} configuration. The molecule has nine attractive potentials with ionically bonded electrons and 99 repulsive potentials dissociating to a ground state Dy{sup +} ion and Cl atom. We explain the lack of symmetry in the cross section as due to multiple contributions from one-electron-dominated transitions between the vibrational ground state and several resolved repulsive excited states.

  15. Characterization of low molecular weight dissolved natural organic matter along the treatment trait of a waterworks using Fourier transform ion cyclotron resonance mass spectrometry.

    Science.gov (United States)

    Zhang, Haifeng; Zhang, Yahe; Shi, Quan; Ren, Shuoyi; Yu, Jianwei; Ji, Feng; Luo, Wenbin; Yang, Min

    2012-10-15

    Dissolved natural organic matter (DOM), particularly the low molecular weight DOM, can affect the performance of water treatment processes and serve as a main precursor of disinfection by-products (DBPs) during chlorination. In this study, electrospray ionization coupled to Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) was used to characterize the low molecular weight DOM along the treatment trait of a conventional drinking water treatment plant. The ESI FT-ICR MS data showed that various C, H, O-only class species were the major components in the source water. According to the van Krevelen diagram analysis, lignin- and tannin-like compounds were the most abundant components. Within an isobaric group, the DOM molecules with a high degree of oxidation (high O/C value) were preferentially removed during coagulation, while those with low degree of oxidation were found to be more reactive toward chlorine. In addition, 357 one-chlorine containing products and 199 two-chlorine containing products formed during chlorination were detected in the chlorination effluent sample at a high confidence level. The chlorinated products can be arranged into series, suggesting that they were originated from C, H, O-only precursor compounds, which were in series related by the replacement of CH(4) against oxygen. For the first time, this study explored the behavior of low molecular weight DOM along a drinking water treatment trait on the molecular level, and revealed the presence of abundant unknown chlorinated products, which are probably rich in carboxylic and phenolic groups, in drinking water. Copyright © 2012 Elsevier Ltd. All rights reserved.

  16. Spatial and energy distributions of the fragments resulting from the dissociation of swift molecular ions in solids

    International Nuclear Information System (INIS)

    Heredia-Avalos, Santiago; Garcia-Molina, Rafael; Abril, Isabel

    2002-01-01

    We have simulated the spatial evolution and energy loss of the fragments that result when swift molecular ions dissociate inside solid targets. In our calculations we have considered that these fragments undergo the following interactions: Coulomb repulsion (among like charged particles), stopping and wake forces (due to electronic excitations induced in the target), and nuclear scattering (with the target nuclei). We study the case of silicon targets irradiated with boron molecular or atomic ions; our results show that the main differences in the energy and spatial distributions of molecular fragments or atomic ions appear at shallow regions, and these tend to disappear at deeper depths

  17. Model of the dissociative recombination of molecular ions based on the statistical 'phase-space theory'

    International Nuclear Information System (INIS)

    Foltin, M.; Lukac, P.; Morva, I.; Foltin, V.

    2004-01-01

    In the paper the statistical 'phase-space theory' extended for chemical reactions and for dissociative recombination of polyatomic ions is applied to the indirect and direct dissociative recombination of diatomic ions with electrons. Numerical calculations are made for molecular neon ion. The good agreement is obtained with experimental results (Authors)

  18. Molecular size distribution of Np(V)-humate

    International Nuclear Information System (INIS)

    Sakamoto, Yoshiaki; Nagao, Seiya; Tanaka, Tadao

    1996-10-01

    Molecular size distributions of humic acid and Np(V)-humate were studied as a function of pH and an ionic strength by an ultrafiltration method. Small particle (10,000-30,000 daltons) of humic acid increased slightly with increases in solution pH. The ion strength dependence of the molecular size distribution was clearly observed for humic acid. The abundance ratio of humic acid in the range from 10,000 to 30,000 daltons increased with the ionic strength from 0.015 M to 0.105 M, in place of the decreasing of that in range from 30,000 to 100,000 daltons. Most of neptunium(V) in the 200 mg/l of the humic acid solution was fractionated into 10,000-30,000 daltons. The abundance ratio of neptunium(V) in the 10,000-30,000 daltons was not clearly dependent on pH and the ionic strength of the solution, in spite of the changing in the molecular size distribution of humic acid by the ionic strength. These results imply that the molecular size distribution of Np(V)-humate does not simply obey by that of the humic acid. Stability constant of Np(V)-humate was measured as a function of the molecular size of the humic acid. The stability constant of Np(V)-humate in the range from 10,000 to 30,000 daltons was highest value comparing with the constants in the molecular size ranges of 100,000 daltons-0.45μm, 30,000-100,000, 5,000-10,000 daltons and under 5,000 daltons. These results may indicate that the Np(V) complexation with humic acid is dominated by the interaction of neptunyl ion with the humic acid in the specific molecular size range. (author)

  19. The exotic molecular ion H43+ in a strong magnetic field

    International Nuclear Information System (INIS)

    Olivares P, H.

    2006-01-01

    Using the variational method, a detailed study of the lowest m = 0, -1 electronic states of the exotic molecular ion H3+ 4 in a strong magnetic field, in the linear symmetric configuration parallel to the direction of the magnetic field is carried out. A extended study of the 1σg ground state (J.C. Lopez and A.Turbiner, Phys. Rev A 62, 022510, 2000) was performed obtaining that the potential energy curve displays a sufficiently deep minimum for finite internuclear distances, indicating the possible existence of the molecular ion H 4 3+ , for magnetic fields of strength B > ∼ 3 x 10 13 G. It is demonstrated that the excited state 1π u , can exist for a magnetic field B = 4.414 x 10 13 G corresponding to the limit of applicability of the non-relativistic theory. (Author)

  20. Trapped ultracold molecular ions: candidates for an optical molecular clock for a fundamental physics mission in space

    Science.gov (United States)

    Roth, B.; Koelemeij, J.; Daerr, H.; Ernsting, I.; Jorgensen, S.; Okhapkin, M.; Wicht, A.; Nevsky, A.; Schiller, S.

    2017-11-01

    Narrow ro-vibrational transitions in ultracold molecules are excellent candidates for frequency references in the near-IR to visible spectral domain and interesting systems for fundamental tests of physics, in particular for a satellite test of the gravitational redshift of clocks. We have performed laser spectroscopy of several ro-vibrational overtone transitions υ = 0 → υ = 4 in HD+ ions at around 1.4 μm. 1+1 REMPD was used as a detection method, followed by measurement of the number of remaining molecules. The molecular ions were stored in a linear radiofrequency trap and cooled to millikelvin temperatures, by sympathetic cooling using laser-cooled Be+ ions simultaneously stored in the same trap.

  1. Measurement of the density profile of pure and seeded molecular beams by femtosecond ion imaging

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Congsen [LaserLaB Amsterdam, VU University Amsterdam, de Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Physics, National University of Defense Technology, Changsha 410073 (China); Janssen, Maurice H. M. [LaserLaB Amsterdam, VU University Amsterdam, de Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2015-02-15

    Here, we report on femtosecond ion imaging experiments to measure the density profile of a pulsed supersonic molecular beam. Ion images are measured for both a molecular beam and bulk gas under identical experimental conditions via femtosecond multiphoton ionization of Xe atoms. We report the density profile of the molecular beam, and the measured absolute density is compared with theoretical calculations of the centre line beam density. Subsequently, we discuss reasons accounting for the differences between measurements and calculations and propose that strong skimmer interference is the most probable cause for the differences. Furthermore, we report on experiments measuring the centre line density of seeded supersonic beams. The femtosecond ion images show that seeding the heavy Xe atom at low relative seed fractions (1%-10%) in a light carrier gas like Ne results in strong relative enhancements of up to two orders of magnitude.

  2. Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

    Science.gov (United States)

    Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

    2018-06-01

    We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

  3. Atmospheric-pressure solution-cathode glow discharge: A versatile ion source for atomic and molecular mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Andrew J. [Department of Chemistry, Indiana University, Bloomington, IN, 47405 (United States); Williams, Kelsey L. [Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242 (United States); Hieftje, Gary M. [Department of Chemistry, Indiana University, Bloomington, IN, 47405 (United States); Shelley, Jacob T., E-mail: shellj@rpi.edu [Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242 (United States); Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, NY, 12180 (United States)

    2017-01-15

    An atmospheric-pressure solution-cathode glow discharge (SCGD) has been evaluated as an ion source for atomic, molecular, and ambient desorption/ionization mass spectrometry. The SCGD consists of a direct-current plasma, supported in the ambient air in the absence of gas flows, and sustained upon the surface of a flowing liquid cathode. Analytes introduced in the flowing liquid, as an ambient gas, or as a solid held near the plasma are vaporized and ionized by interactions within or near the discharge. Introduction of acidic solutions containing metal salts produced bare elemental ions as well as H{sub 2}O, OH{sup −} and NO{sub 3}{sup −} adducts. Detection limits for these elemental species ranged from 0.1 to 4 ppb, working curves spanned more than 4 orders of linear dynamic range, and precision varied between 5 and 16% relative standard deviation. Small organic molecules were also efficiently ionized from solution, and both the intact molecular ion and fragments were observed in the resulting SCGD mass spectra. Fragmentation of molecular species was found to be tunable; high discharge currents led to harder ionization, while low discharge currents produced stronger molecular-ion signals. Ambient gases and solids, desorbed by the plasma from a glass probe, were also readily ionized by the SCGD. Indeed, strong analyte signals were obtained from solid samples placed at least 2 cm from the plasma. These findings indicate that the SCGD might be useful also for ambient desorption/ionization mass spectrometry. Combined with earlier results that showed the SCGD is useful for ionization of labile biomolecules, the results here indicate that the SCGD is a highly versatile ion source capable of providing both elemental and molecular mass-spectral information. - Highlights: • Solution-cathode glow discharge used as an ionization source for mass spectrometry. • SCGD-MS can provide atomic as well as intact molecular mass spectra. • Atomic limits of detection range

  4. Using an electrostatic accelerator to determine the stereochemical structures of molecular ions

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1980-01-01

    Recent high-resolution measurements on the energy and angle distributions of the fragments produced when fast (MeV) molecular-ion beams from an electrostatic accelerator dissociate (Coulomb explode) in thin foils and in gases, offer promising possibilities for deducing the stereochemical structures of the molecular ions constituting the incident beams. Bond lengths have been determined in this way for several diatomic projectiles (H 2 + , HeH + , CH + , NH + , OH + , N 2 + , O 2 + , etc.) with an accuracy of approx. 0.01 A. H 3 + has been demonstrated (for the first time) to be equilateral triangular and the interproton distance measured. Measurements on single fragments from CO 2 + , N 2 O + , C 3 H 3 + , and CH/sub n/ + have revealed the gross structures of the projectiles. An apparatus has recently been constructed at Argonne to permit precise measurements on fragments in coincidence. The apparatus has been tested on a known structure (OH 2 + ). The O-H bond length was found to be 1.0 +- 0.04 A and the H-O-H bond angle was measured as 110 +- 2 0 . These values are in excellent agreement with those found in optical experiments (0.999 A and 110.5 0 ). This Coulomb explosion technique can be expected to be refined in accuracy and to be extended to a wide range of molecular ions whose structures are inaccessible by other means

  5. Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces

    Science.gov (United States)

    Perry, Thomas D.; Cygan, Randall T.; Mitchell, Ralph

    2006-07-01

    Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these cation-organic interactions are well suited for predictive molecular modeling and the analysis of conformation and configuration of polysaccharides and their influence on cation binding. In this study, alginic acid was chosen as a model polymer system and representative disaccharide and polysaccharide subunits were developed. Molecular dynamics simulation of the torsion angles of the ether linkage between various monomeric subunits identified local and global energy minima for selected disaccharides. The simulations indicate stable disaccharide configurations and a common global energy minimum for all disaccharide models at Φ = 274 ± 7°, Ψ = 227 ± 5°, where Φ and Ψ are the torsion angles about the ether linkage. The ability of disaccharide subunits to bind calcium ions and to associate with the (101¯4) surface of calcite was also investigated. Molecular models of disaccharide interactions with calcite provide binding energy differences for conformations that are related to the proximity and residence densities of the electron-donating moieties with calcium ions on the calcite surface, which are controlled, in part, by the torsion of the ether linkage between monosaccharide units. Dynamically optimized configurations for polymer alginate models with calcium ions were also derived.

  6. Molecular Dynamics Simulation of the Antiamoebin Ion Channel: Linking Structure and Conductance

    Science.gov (United States)

    Wilson, Michael A.; Wei, Chenyu; Bjelkmar, Paer; Wallace, B. A.; Pohorille, Andrew

    2011-01-01

    Molecular dynamics simulations were carried out in order to ascertain which of the potential multimeric forms of the transmembrane peptaibol channel, antiamoebin, is consistant with its measured conductance. Estimates of the conductance obtained through counting ions that cross the channel and by solving the Nernst-Planck equation yield consistent results, indicating that the motion of ions inside the channel can be satisfactorily described as diffusive.The calculated conductance of octameric channels is markedly higher than the conductance measured in single channel recordings, whereas the tetramer appears to be non-conducting. The conductance of the hexamer was estimated to be 115+/-34 pS and 74+/-20 pS, at 150 mV and 75 mV, respectively, in satisfactory agreement with the value of 90 pS measured at 75 mV. On this basis we propose that the antiamoebin channel consists of six monomers. Its pore is large enough to accommodate K(+) and Cl(-) with their first solvation shells intact. The free energy barrier encountered by K(+) is only 2.2 kcal/mol whereas Cl(-) encounters a substantially higher barrier of nearly 5 kcal/mol. This difference makes the channel selective for cations. Ion crossing events are shown to be uncorrelated and follow Poisson statistics. keywords: ion channels, peptaibols, channel conductance, molecular dynamics

  7. Molecular structure studies by 3D imaging of fast ion beams

    International Nuclear Information System (INIS)

    Kanter, E.P.; Vager, Z.; Both, G.; Cooney, P.J.; Faibis, A.; Koenig, W.; Zabransky, B.J.; Zajfman, D.

    1986-01-01

    The use of the Coulomb-explosion technique combined with a radically new multi-particle detector, extremely thin film targets, and low-excitation ion source has enabled, for the first time, direct measurements of the complete stereochemistry of complex polyatomic molecular ions. We outline the methods used and present results for protonated acetylene (C 2 H 3 + ) and the methane cation (CH 4 + ) as examples. We demonstrate the techniques by which these methods can be generalized to determine directly vibrational motions in polyatomic molecules. 24 refs., 4 figs

  8. Gas chromatography-mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Amirav, Aviv; Gordin, Alexander; Poliak, Marina; Fialkov, Alexander B

    2008-02-01

    Gas chromatography-mass spectrometry (GC-MS) with supersonic molecular beams (SMBs) (also named Supersonic GC-MS) is based on GC and MS interface with SMBs and on the electron ionization (EI) of vibrationally cold analytes in the SMBs (cold EI) in a fly-through ion source. This ion source is inherently inert and further characterized by fast response and vacuum background filtration capability. The same ion source offers three modes of ionization including cold EI, classical EI and cluster chemical ionization (CI). Cold EI, as a main mode, provides enhanced molecular ions combined with an effective library sample identification, which is supplemented and complemented by a powerful isotope abundance analysis method and software. The range of low-volatility and thermally labile compounds amenable for analysis is significantly increased owing to the use of the contact-free, fly-through ion source and the ability to lower sample elution temperatures through the use of high column carrier gas flow rates. Effective, fast GC-MS is enabled particularly owing to the possible use of high column flow rates and improved system selectivity in view of the enhancement of the molecular ion. This fast GC-MS with SMB can be further improved via the added selectivity of MS-MS, which by itself benefits from the enhancement of the molecular ion, the most suitable parent ion for MS-MS. Supersonic GC-MS is characterized by low limits of detection (LOD), and its sensitivity is superior to that of standard GC-MS, particularly for samples that are hard for analysis. The GC separation of the Supersonic GC-MS can be improved with pulsed flow modulation (PFM) GC x GC-MS. Electron ionization LC-MS with SMB can also be combined with the Supersonic GC-MS, with fast and easy switching between these two modes of operation. (c) 2008 John Wiley & Sons, Ltd.

  9. Calculated Cross Sections for the Electron Impact Ionization of Molecular Ions

    Science.gov (United States)

    Deutsch, H.; Becker, K.; Defrance, P.; Onthong, U.; Parajuli, R.; Probst, M.; Matt-Leubner, S.; Maerk, T.

    2002-10-01

    We report the results of the application of the semi- classical Deutsch-Märk (DM) formalism to the calculation of the absolute electron-impact ionization cross section of the molecular ions H2+, N2+, O2+, CD+, CO+, CO2+, H3O+, and CH4+ for which experimental data have been reported . Where available, we also compare our calculated cross sections with calculated cross sections using the BEB method of Kim and co-workers. The level of agreement between the experimentally determined and calculated cross section is satisfactory in some cases. In all cases, the calculated cross sections exceed the measured cross sections which is not surprising in view of the experimental complications in measuring ionization cross sections of molecular ions due to the presence of competing channels such as ionization dissociative ionization, and dissociative excitation. Work supported in part by FWF, OEAW, and NASA.

  10. Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering

    Czech Academy of Sciences Publication Activity Database

    Kohagen, Miriam; Pluhařová, E.; Mason, Philip E.; Jungwirth, Pavel

    2015-01-01

    Roč. 6, č. 9 (2015), s. 1563-1567 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ion pairing * molecular dynamics * neutron scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 8.539, year: 2015 http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00060

  11. Mobility and molecular ions of dimethyl methyl phosphonate, methyl salicylate and acetone

    Science.gov (United States)

    Nowak, D. M.

    1983-06-01

    The mobilities of positive and negative reactant ions are reported for (H2O)nH(+); (H2O)2O2 and (H2O)2CO3(-) ion clusters. The formation of positive DMMP monomer and dimer is reported, and equilbria molecular reactions are reported. Acetone is reported as forming a dimer at 81 ppb with a reduced mobility (K sub o) of 1.82, Methyl salicylate is shown to form a protonated and hydrated positive monomer. Mixtures of DMMP and methyl salicylate with acetone showed a substantial change in DMMP ion clustering and little or no change in the methyl salicylate mobility spectra. Negative ions were not observed for DMMP, methyl salicylate, acetone and the mixtures under the conditions reported.

  12. TEA: A CODE CALCULATING THERMOCHEMICAL EQUILIBRIUM ABUNDANCES

    Energy Technology Data Exchange (ETDEWEB)

    Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver, E-mail: jasmina@physics.ucf.edu [Planetary Sciences Group, Department of Physics, University of Central Florida, Orlando, FL 32816-2385 (United States)

    2016-07-01

    We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature–pressure pairs. We tested the code against the method of Burrows and Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows and Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

  13. TEA: A CODE CALCULATING THERMOCHEMICAL EQUILIBRIUM ABUNDANCES

    International Nuclear Information System (INIS)

    Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver

    2016-01-01

    We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature–pressure pairs. We tested the code against the method of Burrows and Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows and Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

  14. Dissociative recombination of the CH+ molecular ion at low energy

    Science.gov (United States)

    Chakrabarti, K.; Mezei, J. Zs; Motapon, O.; Faure, A.; Dulieu, O.; Hassouni, K.; Schneider, I. F.

    2018-05-01

    The reactive collision of the CH+ molecular ion with an electron is studied in the framework of the multichannel quantum defect theory, taking into account the contribution of the core-excited Rydberg states. In addition to the X 1Σ+ ground state of the ion, we also consider the contribution to the dynamics of the a 3Π and A 1Π excited states of CH+. Our results—in the case of the dissociative recombination in good agreement with the storage ring measurements—rely on decisive improvements—complete account of the ionisation channels and accurate evaluation of the reaction matrix—of a previously used model.

  15. External-field shifts in precision spectroscopy of hydrogen molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Bakalov, Dimitar, E-mail: dbakalov@inrne.bas.bg [INRNE, Bulgarian Academy of Sciences (Bulgaria); Korobov, Vladimir [Joint Institute for Nuclear Research (Russian Federation); Schiller, Stephan [Heinrich-Heine-Universitat Dusseldorf, Institut fur Experimentalphysik (Germany)

    2015-08-15

    The Effective Hamiltonian of the hydrogen molecular ions is a convenient tool for the evaluation of the shift of the energy levels of the ro-vibrational states and the frequencies of the transitions between them, due to external electric and magnetic fields. Using the Effective Hamiltonian, composite frequencies of suppressed susceptibility to external fields are constructed.

  16. Molecular dynamics simulation study of the "stay or leave" problem for two magnesium ions in gene transcription.

    Science.gov (United States)

    Wu, Shaogui

    2017-06-01

    Two magnesium ions play important roles in nucleotide addition cycle (NAC) of gene transcription. However, at the end of each NAC, why does one ion stay in the active site while the other ion leaves with product pyrophosphate (PP i )? This problem still remains obscure. In this work, we studied the problem using all-atom molecular dynamics simulation combined with steered molecular dynamics and umbrella sampling simulation methods. Our simulations reveal that although both ions are located in the active site after chemistry, their detailed positions are not symmetrical, leading to their different forces from surrounding groups. One ion makes weaker contacts with PP i than the whole protein. Hence, PP i release is less likely to take it away. The other one forms tighter contacts with PP i relative to the protein. The formed (Mg 2+ -PP i ) 2- complex is found to break the contacts with surrounding protein residues one by one so as to dissociate from the active site. This effectively avoids the coexistence of two ions in the active site after PP i release and guarantees a reasonable Mg 2+ ion number in the active site for the next NAC. The observations from this work can provide valuable information for comprehensively understanding the molecular mechanism of transcription. Proteins 2017; 85:1002-1007. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  17. Functional Annotation of Ion Channel Structures by Molecular Simulation.

    Science.gov (United States)

    Trick, Jemma L; Chelvaniththilan, Sivapalan; Klesse, Gianni; Aryal, Prafulla; Wallace, E Jayne; Tucker, Stephen J; Sansom, Mark S P

    2016-12-06

    Ion channels play key roles in cell membranes, and recent advances are yielding an increasing number of structures. However, their functional relevance is often unclear and better tools are required for their functional annotation. In sub-nanometer pores such as ion channels, hydrophobic gating has been shown to promote dewetting to produce a functionally closed (i.e., non-conductive) state. Using the serotonin receptor (5-HT 3 R) structure as an example, we demonstrate the use of molecular dynamics to aid the functional annotation of channel structures via simulation of the behavior of water within the pore. Three increasingly complex simulation analyses are described: water equilibrium densities; single-ion free-energy profiles; and computational electrophysiology. All three approaches correctly predict the 5-HT 3 R crystal structure to represent a functionally closed (i.e., non-conductive) state. We also illustrate the application of water equilibrium density simulations to annotate different conformational states of a glycine receptor. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  18. Molecular-beam epitaxial growth and ion-beam analysis systems for functional materials research

    International Nuclear Information System (INIS)

    Takeshita, H.; Aoki, Y.; Yamamoto, S.; Naramoto, H.

    1992-01-01

    Experimental systems for molecular beam epitaxial growth and ion beam analysis have been designed and constructed for the research of inorganic functional materials such as thin films and superlattices. (author)

  19. The exotic molecular ion H{sub 4}{sup 3+} in a strong magnetic field; El ion molecular exotico H{sub 4}{sup 3+} en un campo magnetico intenso

    Energy Technology Data Exchange (ETDEWEB)

    Olivares P, H. [ICN-UNAM, A.P. 70-543, 04510 Mexico D.F. (Mexico)]. e-mail: horop@nucleares.unam.mx

    2006-07-01

    Using the variational method, a detailed study of the lowest m = 0, -1 electronic states of the exotic molecular ion H3+{sub 4} in a strong magnetic field, in the linear symmetric configuration parallel to the direction of the magnetic field is carried out. A extended study of the 1{sigma}g ground state (J.C. Lopez and A.Turbiner, Phys. Rev A 62, 022510, 2000) was performed obtaining that the potential energy curve displays a sufficiently deep minimum for finite internuclear distances, indicating the possible existence of the molecular ion H{sub 4}{sup 3+}, for magnetic fields of strength B > {approx} 3 x 10{sup 13} G. It is demonstrated that the excited state 1{pi}{sub u}, can exist for a magnetic field B = 4.414 x 10{sup 13} G corresponding to the limit of applicability of the non-relativistic theory. (Author)

  20. Molecular desorption of stainless steel vacuum chambers irradiated with 4.2  MeV/u lead ions

    Directory of Open Access Journals (Sweden)

    E. Mahner

    2003-01-01

    Full Text Available In preparation for the heavy ion program of the Large Hadron Collider at CERN, accumulation and cooling tests with lead ion beams have been performed in the Low Energy Antiproton Ring. These tests have revealed that due to the unexpected large outgassing of the vacuum system, the dynamic pressure of the ring could not be maintained low enough to reach the required beam intensities. To determine the actions necessary to lower the dynamic pressure rise, an experimental program has been initiated for measuring the molecular desorption yields of stainless steel vacuum chambers by the impact of 4.2  MeV/u lead ions with the charge states +27 and +53. The test chambers were exposed either at grazing or at perpendicular incidence. Different surface treatments (glow discharges, nonevaporable getter coating are reported in terms of the molecular desorption yields for H_{2}, CH_{4}, CO, Ar, and CO_{2}. Unexpected large values of molecular yields per incident ion up to 2×10^{4} molecules/ion have been observed. The reduction of the ion-induced desorption yield due to continuous bombardment with lead ions (beam cleaning has been investigated for five different stainless steel vacuum chambers. The implications of these results for the vacuum system of the future Low Energy Ion Ring and possible remedies to reduce the vacuum degradation are discussed.

  1. Production techniques for rare earth and other heavy negative ions

    International Nuclear Information System (INIS)

    McK Hyder, H.R.; Ashenfelter, J.; McGrath, R.

    1998-01-01

    Current nuclear structure studies demand a wide range of heavy negative ion beams for tandem acceleration. Some of the wanted isotopes have low natural abundances and many have low or negative electron affinities. For these, gas injection or the use of hydrides, oxides, or fluorides is required to achieve usable intensities. The chemical properties of the target materials, and of the additive gases used to form molecular ions, often have detrimental effects on ion source performance and life. These effects include insulator breakdown, ionizer poisoning, and the erosion or deposition of material on critical electrodes. Methods of controlling sputter source conditions are being studied on the Wright Nuclear Structure Laboratory ion source test bench with the object of extending source life, increasing target efficiency, and achieving consistent negative ion outputs. Results are reported for several heavy ions including tellurium, neodymium, and ytterbium. copyright 1998 American Institute of Physics

  2. Molecular depth profiling of trehalose using a C{sub 60} cluster ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Wucher, Andreas [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany)], E-mail: andreas.wucher@uni-due.de; Cheng Juan; Winograd, Nicholas [Department of Chemistry, Pennsylvania State University, University Park, PA 16802 (United States)

    2008-12-15

    Molecular depth profiling of organic overlayers was performed using a mass selected fullerene ion beam in conjunction with time-of-flight (TOF-SIMS) mass spectrometry. The characteristics of depth profiles acquired on a 300-nm trehalose film on Si were studied as a function of the impact kinetic energy and charge state of the C{sub 60} projectile ions. We find that the achieved depth resolution depends only weakly upon energy.

  3. Automated identification and quantification of glycerophospholipid molecular species by multiple precursor ion scanning

    DEFF Research Database (Denmark)

    Ejsing, Christer S.; Duchoslav, Eva; Sampaio, Julio

    2006-01-01

    We report a method for the identification and quantification of glycerophospholipid molecular species that is based on the simultaneous automated acquisition and processing of 41 precursor ion spectra, specific for acyl anions of common fatty acids moieties and several lipid class-specific fragment...... of glycerophospholipids. The automated analysis of total lipid extracts was powered by a robotic nanoflow ion source and produced currently the most detailed description of the glycerophospholipidome....

  4. An energy resolved electron-ion coincidence study near the S 2p thresholds of the SF6 molecule

    International Nuclear Information System (INIS)

    Kivimaeki, A; Ruiz, J Alvarez; Erman, P; Hatherly, P; Garcia, E Melero; Rachlew, E; Rius i Riu, J; Stankiewicz, M

    2003-01-01

    The fragmentation dynamics of the SF 6 molecule following the excitations of S 2p electrons into unoccupied molecular orbitals has been studied using the energy-resolved electron-ion coincidence technique. Fragmentation patterns were found to depend on the particular excitation and on the electronic state of the molecular ion. The spectator resonant Auger decay at the 2p → 6a 1g resonance induces changes in the ion distributions as compared to direct photoionization. Furthermore, coincidence spectra related to the same Auger structure display different ion abundances at the 2t 2g and 4e g shape resonances. Differences were also found in the Auger decay spectra. These findings give further support for the previously suggested many-electron character of the 4e g shape resonance

  5. IBiSA_Tools: A Computational Toolkit for Ion-Binding State Analysis in Molecular Dynamics Trajectories of Ion Channels.

    Directory of Open Access Journals (Sweden)

    Kota Kasahara

    Full Text Available Ion conduction mechanisms of ion channels are a long-standing conundrum. Although the molecular dynamics (MD method has been extensively used to simulate ion conduction dynamics at the atomic level, analysis and interpretation of MD results are not straightforward due to complexity of the dynamics. In our previous reports, we proposed an analytical method called ion-binding state analysis to scrutinize and summarize ion conduction mechanisms by taking advantage of a variety of analytical protocols, e.g., the complex network analysis, sequence alignment, and hierarchical clustering. This approach effectively revealed the ion conduction mechanisms and their dependence on the conditions, i.e., ion concentration and membrane voltage. Here, we present an easy-to-use computational toolkit for ion-binding state analysis, called IBiSA_tools. This toolkit consists of a C++ program and a series of Python and R scripts. From the trajectory file of MD simulations and a structure file, users can generate several images and statistics of ion conduction processes. A complex network named ion-binding state graph is generated in a standard graph format (graph modeling language; GML, which can be visualized by standard network analyzers such as Cytoscape. As a tutorial, a trajectory of a 50 ns MD simulation of the Kv1.2 channel is also distributed with the toolkit. Users can trace the entire process of ion-binding state analysis step by step. The novel method for analysis of ion conduction mechanisms of ion channels can be easily used by means of IBiSA_tools. This software is distributed under an open source license at the following URL: http://www.ritsumei.ac.jp/~ktkshr/ibisa_tools/.

  6. Relative ion yields in mammalian cell components using C60 SIMS

    Science.gov (United States)

    Keskin, Selda; Piwowar, Alan; Hue, Jonathan; Shen, Kan; Winograd, Nicholas

    2013-01-01

    Time of flight secondary ion mass spectrometry has been used to better understand the influence of molecular environment on the relative ion yields of membrane lipid molecules found in high abundance in a model mammalian cell line, RAW264.7. Control lipid mixtures were prepared to simulate lipid–lipid interactions in the inner and outer leaflet of cell membranes. Compared with its pure film, the molecular ion yields of 1,2-dioleoyl-sn-glycero-3-phosphocholine and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine are suppressed when mixed with 2-dipalmitoyl-sn-glycero-3-phosphocholine. In the mixture, proton competition between 1,2-dioleoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 2-dipalmitoyl-sn-glycero-3-phosphocholine led to lower ionization efficiency. The possible mechanism for ion suppression was also investigated with 1H and 13C nuclear magnetic resonance spectroscopy. The formation of a hydroxyl bond in lipid mixtures confirms the mechanism involving proton exchange with the surrounding environment. Similar effects were observed for lipid mixtures mimicking the composition of the inner leaflet of cell membranes. The secondary molecular ion yield of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine was observed to be enhanced in the presence of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine. PMID:25140069

  7. Spectrofluorometric and Molecular Modeling Studies on Binding of Nitrite Ion with Bovine Hemoglobin: Effect of Nitrite Ion on Amino Acid Residues

    Science.gov (United States)

    Madrakian, T.; Bagheri, H.; Afkhami, A.

    2015-05-01

    The interaction between nitrite ion and bovine hemoglobin was investigated by a spectrofluorometric technique. The experimental results indicated that the interaction causes a static quenching of the fluorescence of bovine hemoglobin, that the binding reaction is spontaneous, and that H-bonding interactions play a major role in binding of this ion to bovine hemoglobin. The formation constant for this interaction was calculated. Based on Förster's theory of nonradiative energy transfer, the binding distance between this ion and bovine hemoglobin was determined. Furthermore, the interaction of nitrite ion with tyrosine and tryptophan was investigated with synchronous fluorescence. There was no significant shift of the maximum emission wavelength with interactions of the mentioned ion with bovine hemoglobin, which implies that interaction of nitrite ion with bovine hemoglobin does not affect the microenvironment around the tryptophan and tyrosine residues. Furthermore, the effect of nitrite ion on amino acid residues of bovine hemoglobin was studied by a molecular docking technique.

  8. Molecular carbon nitride ion beams for enhanced corrosion resistance of stainless steel

    Science.gov (United States)

    Markwitz, A.; Kennedy, J.

    2017-10-01

    A novel approach is presented for molecular carbon nitride beams to coat stainless surfaces steel using conventional safe feeder gases and electrically conductive sputter targets for surface engineering with ion implantation technology. GNS Science's Penning type ion sources take advantage of the breaking up of ion species in the plasma to assemble novel combinations of ion species. To test this phenomenon for carbon nitride, mixtures of gases and sputter targets were used to probe for CN+ ions for simultaneous implantation into stainless steel. Results from mass analysed ion beams show that CN+ and a variety of other ion species such as CNH+ can be produced successfully. Preliminary measurements show that the corrosion resistance of stainless steel surfaces increased sharply when implanting CN+ at 30 keV compared to reference samples, which is interesting from an application point of view in which improved corrosion resistance, surface engineering and short processing time of stainless steel is required. The results are also interesting for novel research in carbon-based mesoporous materials for energy storage applications and as electrode materials for electrochemical capacitors, because of their high surface area, electrical conductivity, chemical stability and low cost.

  9. Next Generation Molecular Histology Using Highly Multiplexed Ion Beam Imaging (MIBI) of Breast Cancer Tissue Specimens for Enhanced Clinical Guidance

    Science.gov (United States)

    2016-07-01

    AWARD NUMBER: W81XWH- 14-1-0192 TITLE: Next-Generation Molecular Histology Using Highly Multiplexed Ion Beam Imaging (MIBI) of Breast Cancer...DATES COVERED 4. TITLE AND SUBTITLE Next-Generation Molecular Histology Using Highly Multiplexed Ion Beam Imaging (MIBI) of Breast Cancer Tissue

  10. Ionic fragmentation channels in electron collisions of small molecular ions

    International Nuclear Information System (INIS)

    Hoffmann, Jens

    2009-01-01

    Dissociative Recombination (DR) is one of the most important loss processes of molecular ions in the interstellar medium (IM). Ion storage rings allow to investigate these processes under realistic conditions. At the Heidelberg test storage ring TSR a new detector system was installed within the present work in order to study the DR sub-process of ion pair formation (IPF). The new detector expands the existing electron target setup by the possibility to measure strongly deflected negative ionic fragments. At the TSR such measurements can be performed with a uniquely high energy resolution by independently merging two electron beams with the ion beam. In this work IPF of HD + , H 3 + and HF + has been studied. In the case of HD + the result of the high resolution experiment shows quantum interferences. Analysis of the quantum oscillations leads to a new understanding of the reaction dynamics. For H 3 + it was for the first time possible to distinguish different IPF channels and to detect quantum interferences in the data. Finally the IPF of HF + was investigated in an energy range, where in previous experiments no conclusive results could be obtained. (orig.)

  11. Identification and analysis of low molecular weight dissolved organic carbon in subglacial basal ice ecosystems by ion chromatography

    Science.gov (United States)

    Lawson, E. C.; Wadham, J. L.; Lis, G. P.; Tranter, M.; Pickard, A. E.; Stibal, M.; Dewsbury, P.; Fitzsimons, S.

    2015-08-01

    Glacial runoff is an important source of dissolved organic carbon (DOC) for downstream heterotrophic activity, despite the low overall DOC concentrations. This is because of the abundance of bioavailable, low molecular weight (LMW) DOC species. However, the provenance and character of LMW-DOC is not fully understood. We investigated the abundance and composition of DOC in subglacial environments via a molecular level DOC analysis of basal ice, which forms by water/sediment freeze-on to the glacier sole. Spectrofluorometry and a novel ion chromatographic method, which has been little utilised in glacial science for LMW-DOC determinations, were employed to identify and quantify the major LMW fractions (free amino acids, carbohydrates and carboxylic acids) in basal ice from four glaciers, each with a different basal debris type. Basal ice from Joyce Glacier (Antarctica) was unique in that 98 % of the LMW-DOC was derived from the extremely diverse FAA pool, comprising 14 FAAs. LMW-DOC concentrations in basal ice were dependent on the bioavailability of the overridden organic carbon (OC), which in turn, was influenced by the type of overridden material. Mean LMW-DOC concentrations in basal ice from Russell Glacier (Greenland), Finsterwalderbreen (Svalbard) and Engabreen (Norway) were low (0-417 nM C), attributed to the relatively refractory nature of the OC in the overridden paleosols and bedrock. In contrast, mean LMW-DOC concentrations were an order of magnitude higher (4430 nM C) in basal ice from Joyce Glacier, a reflection of the high bioavailability of the overridden lacustrine material (>17 % of the sediment OC comprised extractable carbohydrates, a proxy for bioavailable OC). We find that the overridden material may act as a direct (via abiotic leaching) and indirect (via microbial cycling) source of DOC to the subglacial environment and provides a range of LMW-DOC compounds that may stimulate microbial activity in wet sediments in current subglacial

  12. The structure of quasi-molecular KX-ray spectra from heavy ion collisions

    International Nuclear Information System (INIS)

    Kaun, K.-N.; Frank, W.; Manfrass, P.

    1976-01-01

    In the experiments with Ge, Nb, Kr and La ions continuum X-ray spectra having a two-component structure have been observed. Both components atr interpreted as quasi-molecular X-radiation caused by transitions to the 2psigma and 1ssigma states in the quasimolecule

  13. Simulation of the molecular recombination yield for swift H2+ ions through thin carbon foils

    International Nuclear Information System (INIS)

    Garcia-Molina, Rafael; Barriga-Carrasco, Manuel D.

    2003-01-01

    We have calculated the recombination yield for swift H 2 + molecular ions at the exit of thin amorphous carbon foils, as a function of the dwell time and incident energy. Our results are based on a detailed simulation of the motion through the target of the H 2 + molecular ion (before dissociation takes place) and its constituent fragments (after dissociation), including the following effects: Coulomb repulsion, nuclear scattering, electron capture and loss, as well as self-retarding and wake forces, which provide the relative distance and velocity of the dissociated fragments at the foil exit. The recombination of an H 2 + ion at the exit of the foil depends on the interproton separation and internal energy of the dissociated fragments, and on their probability to capture an electron. Comparison of our results with the available experimental data shows a good agreement

  14. Three-stage classical molecular dynamics model for simulation of heavy-ion fusion

    Directory of Open Access Journals (Sweden)

    Godre Subodh S.

    2015-01-01

    Full Text Available A three-stage Classical Molecular Dynamics (3S-CMD approach for heavy-ion fusion is developed. In this approach the Classical Rigid-Body Dynamics simulation for heavy-ion collision involving light deformed nucleus is initiated on their Rutherford trajectories at very large initial separation. Collision simulation is then followed by relaxation of the rigid-body constrains for one or both the colliding nuclei at distances close to the barrier when the trajectories of all the nucleons are obtained in a Classical Molecular Dynamics approach. This 3S-CMD approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but also the internal vibrational excitations of one or both the nuclei at distances close to the barrier. The results of the dynamical simulation for 24Mg+208Pb collision show significant modification of the fusion barrier and calculated fusion cross sections due to internal excitations.

  15. Abundances and Excitation of H2, H3+ & CO in Star-Forming Regions

    Science.gov (United States)

    Kulesa, Craig A.

    Although most of the 123 reported interstellar molecules to date have been detected through millimeter-wave emission-line spectroscopy, this technique is inapplicable to non-polar molecules like H2 and H3+, which are central to our understanding of interstellar chemistry. Thus high resolution infrared absorption-line spectroscopy bears an important role in interstellar studies: chemically important non-polar molecules can be observed, and their abundances and excitation conditions can be referred to the same ``pencil beam'' absorbing column. In particular, through a weak quadrupole absorption line spectrum at near-infrared wavelengths, the abundance of cold H2 in dark molecular clouds and star forming regions can now be accurately measured and compared along the same ``pencil beam'' line of sight with the abundance of its most commonly cited surrogate, CO, and its rare isotopomers. Also detected via infrared line absorption is the pivotal molecular ion H3+, whose abundance provides the most direct measurement of the cosmic ray ionization rate in dark molecular clouds, a process that initiates the formation of many other observed molecules there. Our growing sample of H2 and CO detections now includes detailed multi-beam studies of the ρ Ophiuchi molecular cloud and NGC 2024 in Orion. We explore the excitation and degree of ortho- and para-H2 thermalization in dark clouds, variation of the CO abundance over a cloud, and the relation of H2 column density to infrared extinction mapping, far-infrared/submillimeter dust continuum emission, and large scale submillimeter CO, [C I] and HCO+ line emission -- all commonly invoked to indirectly trace H2 during the past 30+ years. For each of the distinct velocity components seen toward some embedded young stellar objects, we are also able to determine the temperature, density, and a CO/H2 abundance ratio, thus unraveling some of the internal structure of a star-forming cloud. H2 and H3+ continue to surprise and delight us

  16. Molecular dispersion energy parameters for alkali and halide ions in aqueous solution

    International Nuclear Information System (INIS)

    Reiser, S.; Deublein, S.; Hasse, H.; Vrabec, J.

    2014-01-01

    Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li + , Na + , K + , Rb + , Cs + , F − , Cl − , Br − , and I − . The employed ion force fields consist of one Lennard-Jones (LJ) site and one concentric point charge with a magnitude of ±1 e. The SPC/E model is used for water. The LJ size parameter of the ion models is taken from Deublein et al. [J. Chem. Phys. 136, 084501 (2012)], while the LJ energy parameter is determined in the present study based on experimental self-diffusion coefficient data of the alkali cations and the halide anions in aqueous solutions as well as the position of the first maximum of the radial distribution function of water around the ions. On the basis of these force field parameters, the electric conductivity, the hydration dynamics of water molecules around the ions, and the enthalpy of hydration is predicted. Considering a wide range of salinity, this study is conducted at temperatures of 293.15 and 298.15 K and a pressure of 1 bar

  17. Dynamic molecular oxygen production in cometary comae

    Science.gov (United States)

    Yao, Yunxi; Giapis, Konstantinos P.

    2017-05-01

    Abundant molecular oxygen was discovered in the coma of comet 67P/Churyumov-Gerasimenko. Its origin was ascribed to primordial gaseous O2 incorporated into the nucleus during the comet's formation. This thesis was put forward after discounting several O2 production mechanisms in comets, including photolysis and radiolysis of water, solar wind-surface interactions and gas-phase collisions. Here we report an original Eley-Rideal reaction mechanism, which permits direct O2 formation in single collisions of energetic water ions with oxidized cometary surface analogues. The reaction proceeds by H2O+ abstracting a surface O-atom, then forming an excited precursor state, which dissociates to produce O2-. Subsequent photo-detachment leads to molecular O2, whose presence in the coma may thus be linked directly to water molecules and their interaction with the solar wind. This abiotic O2 production mechanism is consistent with reported trends in the 67P coma and raises awareness of the role of energetic negative ions in comets.

  18. Precision spectroscopy of molecular hydrogen ions : Towards frequency metrology of particle masses

    NARCIS (Netherlands)

    Roth, B.; Koelemeij, J.; Schiller, S.; Hilico, L.; Karr, Jean Philippe; Korobov, V.I.; Bakalov, D.

    2008-01-01

    We describe the current status of high-precision ab initio calculations of the spectra of molecular hydrogen ions (H2+ and HD+) and of two experiments for vibrational spectroscopy. The perspectives for a comparison between theory and experiment at a level of 1 part in 109 are considered.

  19. A molecular line survey toward the nearby galaxies NGC 1068, NGC 253, and IC 342 at 3 mm with the Nobeyama 45 m radio telescope: Impact of an AGN on 1 kpc scale molecular abundances

    Science.gov (United States)

    Nakajima, Taku; Takano, Shuro; Kohno, Kotaro; Harada, Nanase; Herbst, Eric

    2018-01-01

    It is important to investigate the relationships between the power sources and the chemical compositions of galaxies in order to understand the scenario of galaxy evolution. We carried out an unbiased molecular line survey towards active galactic nucleus (AGN) host galaxy NGC1068, and prototypical starburst galaxies, NGC 253 and IC 342, with the Nobeyama 45 m telescope in the 3 mm band. The advantage of this line survey is that the obtained spectra have the highest angular resolution ever obtained with single-dish telescopes. In particular, the beam size of this telescope is ˜15″-19″, which is able to separate spatially the nuclear molecular emission from that of the starburst ring (d ˜ 30″) in NGC 1068. We successfully detected approximately 23 molecular species in each galaxy, and calculated rotation temperatures and column densities. We estimate the molecular fractional abundances with respect to 13CO and CS molecules and compare them among three galaxies in order to investigate the chemical signatures of an AGN environment. As a result, we found clear trends in the abundances of molecules surrounding the AGN on a 1-kpc scale. HCN, H13CN, CN, 13CN, and HC3N are more abundant, and CH3CCH is deficient in NGC 1068 compared with the starburst galaxies. High abundances of HCN, H13CN, and HC3N suggest that the circumnuclear disk in NGC 1068 is in a high-temperature environment. The reason for the non-detection of CH3CCH is likely to be dissociation by high-energy radiation or less sublimation of a precursor of CH3CCH from grains.

  20. Parametrics for Molecular Deuterium Concentrations in the Source Region of the UW-IEC Device Using an Ion Acoustic Wave Diagnostic

    Science.gov (United States)

    Boris, D. R.; Emmert, G. A.

    2007-11-01

    The ion source region of the UW-Inertial Electrostatic Confinement device is comprised of a filament assisted DC discharge plasma that exists between the wall of the IEC vacuum chamber and the grounded spherical steel grid that makes up the anode of the IEC device. A 0-dimensional rate equation calculation of the molecular deuterium ion species concentration has been applied utilizing varying primary electron energy, and neutral gas pressure. By propagating ion acoustic waves in the source region of the IEC device the concentrations of molecular deuterium ion species have been determined for these varying plasma conditions, and high D3^+ concentrations have been verified. This was done by utilizing the multi-species ion acoustic wave dispersion relation, which relates the phase speed of the multi-species ion acoustic wave, vph, to the sum in quadrature of the concentration weighted ion acoustic sound speeds of the individual ion species.

  1. Generation of Raman lasers from nitrogen molecular ions driven by ultraintense laser fields

    Science.gov (United States)

    Yao, Jinping; Chu, Wei; Liu, Zhaoxiang; Xu, Bo; Chen, Jinming; Cheng, Ya

    2018-03-01

    Atmospheric lasing has aroused much interest in the past few years. The ‘air–laser’ opens promising potential for remote chemical sensing of trace gases with high sensitivity and specificity. At present, several approaches have been successfully implemented for generating highly coherent laser beams in atmospheric condition, including both amplified-spontaneous emission, and narrow-bandwidth stimulated emission in the forward direction in the presence of self-generated or externally injected seed pulses. Here, we report on generation of multiple-wavelength Raman lasers from nitrogen molecular ions ({{{N}}}2+), driven by intense mid-infrared laser fields. Intuitively, the approach appears problematic for the small nonlinear susceptibility of {{{N}}}2+ ions, whereas the efficiency of Raman laser can be significantly promoted in near-resonant condition. More surprisingly, a Raman laser consisting of a supercontinuum spanning from ∼310 to ∼392 nm has been observed resulting from a series near-resonant nonlinear processes including four-wave mixing, stimulated Raman scattering and cross phase modulation. To date, extreme nonlinear optics in molecular ions remains largely unexplored, which provides an alternative means for air–laser-based remote sensing applications.

  2. Iron oxide nanoparticle-micelles (ION-micelles for sensitive (molecular magnetic particle imaging and magnetic resonance imaging.

    Directory of Open Access Journals (Sweden)

    Lucas W E Starmans

    Full Text Available BACKGROUND: Iron oxide nanoparticles (IONs are a promising nanoplatform for contrast-enhanced MRI. Recently, magnetic particle imaging (MPI was introduced as a new imaging modality, which is able to directly visualize magnetic particles and could serve as a more sensitive and quantitative alternative to MRI. However, MPI requires magnetic particles with specific magnetic properties for optimal use. Current commercially available iron oxide formulations perform suboptimal in MPI, which is triggering research into optimized synthesis strategies. Most synthesis procedures aim at size control of iron oxide nanoparticles rather than control over the magnetic properties. In this study, we report on the synthesis, characterization and application of a novel ION platform for sensitive MPI and MRI. METHODS AND RESULTS: IONs were synthesized using a thermal-decomposition method and subsequently phase-transferred by encapsulation into lipidic micelles (ION-Micelles. Next, the material and magnetic properties of the ION-Micelles were analyzed. Most notably, vibrating sample magnetometry measurements showed that the effective magnetic core size of the IONs is 16 nm. In addition, magnetic particle spectrometry (MPS measurements were performed. MPS is essentially zero-dimensional MPI and therefore allows to probe the potential of iron oxide formulations for MPI. ION-Micelles induced up to 200 times higher signal in MPS measurements than commercially available iron oxide formulations (Endorem, Resovist and Sinerem and thus likely allow for significantly more sensitive MPI. In addition, the potential of the ION-Micelle platform for molecular MPI and MRI was showcased by MPS and MRI measurements of fibrin-binding peptide functionalized ION-Micelles (FibPep-ION-Micelles bound to blood clots. CONCLUSIONS: The presented data underlines the potential of the ION-Micelle nanoplatform for sensitive (molecular MPI and warrants further investigation of the FibPep-ION

  3. Irradiation of tungsten with metallic diatomic molecular ions: atomic-resolution observations of depleted zones

    International Nuclear Information System (INIS)

    Pramanik, D.; Seidman, D.N.

    1982-08-01

    Direct evidence, on an atomic scale, is presented for the enhancement of damage production per projectile ion in diatomic metallic molecular ion (dimer) irradiations of tungsten as compared to monatomic metallic ion (monomer) irradiations. Irradiations were performed in situ at less than or equal to 10 K, in a field-ion microscope, employing 20 keV Ag + or W + monomer ions and the results are compared with 40 keV W 2 + or Ag 2 + dimer ion bombardments; the average energy per ion was 20 keV. First, in the near-surface region the depleted zones produced by the W 2 + dimer ions give rise to void-like contrast effects. The W + monomer ions do not produce this void-like damage. The existence of voids was explained employing a nucleation and diffusion-limited growth model which suggests that the growth can occur on a time scale -9 s, if the effective diffusivity of an atom in the fully-developed collision cascade is > 3 x 10 -4 cm 2 s -1 . Second, by counting the number of vacancies in individual depleted zones, produced by the different ions, it was demonstrated that the number of vacancies produced per incoming ion of the dimer is 1.55 times greater than the number of vacancies produced per monomer ion

  4. Molecular desorption of stainless steel vacuum chambers irradiated with 42 MeV/u lead ions

    CERN Document Server

    Mahner, E; Laurent, Jean Michel; Madsen, N

    2003-01-01

    In preparation for the heavy ion program of the Large Hadron Collider at CERN, accumulation and cooling tests with lead ion beams have been performed in the Low Energy Antiproton Ring. These tests have revealed that due to the unexpected large outgassing of the vacuum system, the dynamic pressure of the ring could not be maintained low enough to reach the required beam intensities. To determine the actions necessary to lower the dynamic pressure rise, an experimental program has been initiated for measuring the molecular desorption yields of stainless steel vacuum chambers by the impact of 4.2 MeV/u lead ions with the charge states +27 and +53. The test chambers were exposed either at grazing or at perpendicular incidence. Different surface treatments (glow discharges, nonevaporable getter coating) are reported in terms of the molecular desorption yields for H/sub 2 /, CH/sub 4/, CO, Ar, and CO/sub 2/. (16 refs).

  5. Molecular Ultrasound Imaging of Early Vascular Response in Prostate Tumors Irradiated with Carbon Ions

    Directory of Open Access Journals (Sweden)

    Moritz Palmowski

    2009-09-01

    Full Text Available Individualized treatments with combination of radiotherapy and targeted drugs require knowledge about the behavior of molecular targets after irradiation. Angiogenic marker expression has been studied after conventional radiotherapy, but little is known about marker response to charged particles. For the very first time, we used molecular ultrasound imaging to intraindividually track changes in angiogenic marker expression after carbon ion irradiation in experimental tumors. Expression of intercellular adhesion molecule-1 (ICAM-1 and of αvβ3-integrin in subcutaneous AT-1 prostate cancers in rats treated with carbon ions (16 Gy was studied using molecular ultrasound and immunohistochemistry. For this purpose, cyanoacrylate microbubbles were synthesized and linked to specific ligands. The accumulation of targeted microbubbles in tumors was quantified before and 36 hours after irradiation. In addition, tumor vascularization was analyzed using volumetric Doppler ultrasound. In tumors, the accumulation of targeted microbubbles was significantly higher than in nonspecific ones and could be inhibited competitively. Before irradiation, no difference in binding of αvβ3-integrin-specific or ICAM-1-specific microbubbles was observed in treated and untreated animals. After irradiation, however, treated animals showed a significantly higher binding of αvβ3-integrin-specific microbubbles and an enhanced binding of ICAM-1-specific microbubbles than untreated controls. In both groups, a decrease in vascularization occurred during tumor growth, but no significant difference was observed between irradiated and nonirradiated tumors. In conclusion, carbon ion irradiation upregulates ICAM-1 and αvβ3-integrin expression in tumor neovasculature. Molecular ultrasound can indicate the regulation of these markers and thus may help to identify the optimal drugs and time points in individualized therapy regimens.

  6. Photoionization cross section of atomic and molecular oxygen

    International Nuclear Information System (INIS)

    Pareek, P.N.

    1983-01-01

    Photoionization cross sections of atomic oxygen and dissociative photoionization cross sections of molecular oxygen were measured from their respective thresholds to 120 angstrom by use of a photoionization mass spectrometer in conjunction with a spark light source. The photoionization cross sections O 2 + parent ion and O + fragment ion from neutral O 2 were obtained by a technique that eliminated the serious problem of identifying the true abundances of O + ions. These ions are generally formed with considerable kinetic energy and, because most mass spectrometers discriminate against energetic ions, true O + abundances are difficult to obtain. In the present work the relative cross sections for producing O + ions are obtained and normalized against the total cross sections in a spectral region where dissociative ionization is not possible. The fragmentation cross sections for O + were then obtained by subtraction of O 2 + cross sections from the known total photoionization cross sections. The results are compared with the previously published measurements. The absolute photoionization cross section of atomic oxygen sigma 8 /sub +/ was measured at 304 A. The actual number density of oxygen atoms within the ionization region was obtained by measuring the fraction of 0 2 molecules dissociated. This sigma/sub +/ at 304 angstrom was used to convert the relative photoinization cross sections, measured as a function of wavelength using a calibrated photodiode, to absolute cross sections. The results are compared with previous measurements and calculated cross sections. angstrom Rydberg series converging to the OII 4 P state was observed

  7. Electron-capture cross sections for low-energy highly charged neon and argon ions from molecular and atomic hydrogen

    International Nuclear Information System (INIS)

    Can, C.; Gray, T.J.; Varghese, S.L.; Hall, J.M.; Tunnell, L.N.

    1985-01-01

    Electron-capture cross sections for low-velocity (10 6 --10 7 cm/s) highly charged Ne/sup q/+ (2< or =q< or =7) and Ar/sup q/+ (2< or =q< or =10)= projectiles incident on molecular- and atomic-hydrogen targets have been measured. A recoil-ion source that used the collisions of fast heavy ions (1 MeV/amu) with target gas atoms was utilized to produce slow highly charged ions. Atomic hydrogen was produced by dissociating hydrogen molecules in a high-temperature oven. Measurements and analysis of the data for molecular- and atomic-hydrogen targets are discussed in detail. The measured absolute cross sections are compared with published data and predictions of theoretical models

  8. Classical electron ionization mass spectra in gas chromatography/mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Gordin, Alexander; Fialkov, Alexander B; Amirav, Aviv

    2008-09-01

    A major benefit of gas chromatography/mass spectrometry (GC/MS) with a supersonic molecular beam (SMB) interface and its fly-through ion source is the ability to obtain electron ionization of vibrationally cold molecules (cold EI), which show enhanced molecular ions. However, GC/MS with an SMB also has the flexibility to perform 'classical EI' mode of operation which provides mass spectra to mimic those in commercial 70 eV electron ionization MS libraries. Classical EI in SMB is obtained through simple reduction of the helium make-up gas flow rate, which reduces the SMB cooling efficiency; hence the vibrational temperatures of the molecules are similar to those in traditional EI ion sources. In classical EI-SMB mode, the relative abundance of the molecular ion can be tuned and, as a result, excellent identification probabilities and very good matching factors to the NIST MS library are obtained. Classical EI-SMB with the fly-through dual cage ion source has analyte sensitivity similar to that of the standard EI ion source of a basic GC/MS system. The fly-through EI ion source in combination with the SMB interface can serve for cold EI, classical EI-SMB, and cluster chemical ionization (CCI) modes of operation, all easily exchangeable through a simple and quick change (not involving hardware). Furthermore, the fly-through ion source eliminates sample scattering from the walls of the ion source, and thus it offers full sample inertness, tailing-free operation, and no ion-molecule reaction interferences. It is also robust and enables increased column flow rate capability without affecting the sensitivity.

  9. Calculations on Electron Capture in Low Energy Ion-Molecule Collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stancil, P.C. [Oak Ridge National Lab., TN (United States); Zygelman, B. [W.M. Keck Lab. for Computational Physics, Univ. of Nevada, Las Vegas, NV (United States); Kirby, K. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)

    1997-12-31

    Recent progress on the application of a quantal, molecular-orbital, close-coupling approach to the calculation of electron capture in collisions of multiply charged ions with molecules is discussed. Preliminary results for single electron capture by N{sup 2+} with H{sub 2} are presented. Electron capture by multiply charged ions colliding with H{sub 2} is an important process in laboratory and astrophysical plasmas. It provides a recombination mechanism for multiply charged ions in x-ray ionized astronomical environments which may have sparse electron and atomic hydrogen abundances. In the divertor region of a tokamak fusion device, charge exchange of impurity ions with H{sub 2} plays a role in the ionization balance and the production of radiative energy loss leading to cooling, X-ray and ultraviolet auroral emission from Jupiter is believed to be due to charge exchange of O and S ions with H{sub 2} in the Jovian atmosphere. Solar wind ions interacting with cometary molecules may have produced the x-rays observed from Comet Hyakutake. In order to model and understand the behavior of these environments, it is necessary to obtain total, electronic state-selective (ESS), and vibrational (or rotational) state-selective (VSS) capture cross sections for collision energies as low as 10 meV/amu to as high as 100 keV/amu in some instances. Fortunately, charge transfer with molecular targets has received considerable experimental attention. Numerous measurements have been made with flow tubes, ion traps, and ion beams. Flow tube and ion trap studies generally provide information on rate coefficients for temperatures between 800 K and 20,000 K. In this article, we report on the progress of our group in implementing a quantum-mechanical Molecular Orbital Close Coupling (MOCC) approach to the study of electron capture by multiply charged ions in collisions with molecules. We illustrate this with a preliminary investigation of Single Electron Capture (SEC) by N{sup 2+} with H

  10. Nuclear abundances and evolution of the interstellar medium

    International Nuclear Information System (INIS)

    Wannier, P.G.

    1980-01-01

    Observations of molecular and elemental abundances in the interstellar medium (ISM) are reviewed, with special attention given to isotope ratios. The derivation of molecular isotope abundances for the ISM is discussed, along with H and C fractionation. Millimeter- and centimeter-wave spectra of giant clouds are examined with respect to isotope abundances of C, O, N, Si, S, and D. Evidence for the current enrichment of the ISM by mass loss from evolved stars is considered, together with chemical abundance gradients in H II regions and planetary nebulae. Cosmic-ray observations pertaining to abundances in the ISM are summarized, with emphasis on available results for Ne, Mg, Si, Fe, and Ni. The observations reviewed are shown to support arguments in favor of: (1) the cosmological production of D and He-3 (2) the production of the CNO elements by hydrostatic hydrogen burning (3) the nucleosynthesis of Ne, Mg, Si, S, Fe, and Ni as a result of He burning (4) solar abundances of interstellar S, Fe, and Ni and (5) a direct association between observed inhomogeneities in the ISM and mass loss from evolved stellar objects

  11. Photoelectron spectroscopy via electronic spectroscopy of molecular ions

    International Nuclear Information System (INIS)

    Khan, Z.H.

    1990-01-01

    In this work, a new aspect of the correlation between optical and photoelectron spectra is discussed on the basis of which the first ionization potentials of condensed-ring aromatics can be estimated from certain features in the electronic spectra of their positive ions. Furthermore, it is noticed that the first IP's are very sensitive to molecular size as the latter's inclusion in the regression formulas improves the results considerably. Once the first ionization potential for a molecule is determined, its higher IP's may be computed if the lower-energy electronic bands for its cation are known. This procedure is especially useful for such systems whose uv photoelectron spectra are unknown. (author). 11 refs, 10 figs, 1 tab

  12. Quantum optical emulation of molecular vibronic spectroscopy using a trapped-ion device.

    Science.gov (United States)

    Shen, Yangchao; Lu, Yao; Zhang, Kuan; Zhang, Junhua; Zhang, Shuaining; Huh, Joonsuk; Kim, Kihwan

    2018-01-28

    Molecules are one of the most demanding quantum systems to be simulated by quantum computers due to their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed that a multi-photon network with a Gaussian input state can simulate a molecular spectroscopic process. Here, we present the first quantum device that generates a molecular spectroscopic signal with the phonons in a trapped ion system, using SO 2 as an example. In order to perform reliable Gaussian sampling, we develop the essential experimental technology with phonons, which includes the phase-coherent manipulation of displacement, squeezing, and rotation operations with multiple modes in a single realization. The required quantum optical operations are implemented through Raman laser beams. The molecular spectroscopic signal is reconstructed from the collective projection measurements for the two-phonon-mode. Our experimental demonstration will pave the way to large-scale molecular quantum simulations, which are classically intractable, but would be easily verifiable by real molecular spectroscopy.

  13. Quantum molecular dynamics study on energy transfer to the secondary electron in surface collision process of an ion

    International Nuclear Information System (INIS)

    Shibahara, M; Satake, S; Taniguchi, J

    2008-01-01

    In the present study the quantum molecular dynamics method was applied to an energy transfer problem to an electron during ionic surface collision process in order to elucidate how energy of ionic collision transfers to the emitted electrons. Effects of various physical parameters, such as the collision velocity and interaction strength between the observed electron and the classical particles on the energy transfer to the electron were investigated by the quantum molecular dynamics method when the potassium ion was collided with the surface so as to elucidate the energy path to the electron and the predominant factor of energy transfer to the electron. Effects of potential energy between the ion and the electron and that between the surface molecule and the electron on the electronic energy transfer were shown in the present paper. The energy transfer to the observed secondary electron through the potential energy term between the ion and the electron was much dependent on the ion collision energy although the energy increase to the observed secondary electron was not monotonous through the potential energy between the ion and surface molecules with the change of the ion collision energy

  14. Ultraviolet Survey of CO and H2 in Diffuse Molecular Clouds: The Reflection of Two Photochemistry Regimes in Abundance Relationships

    Science.gov (United States)

    Sheffer, Y.; Rogers, M.; Federman, S. R.; Abel, N. P.; Gredel, R.; Lambert, D. L.; Shaw, G.

    2008-11-01

    We carried out a comprehensive far-UV survey of 12CO and H2 column densities along diffuse molecular Galactic sight lines. This sample includes new measurements of CO from HST spectra along 62 sight lines and new measurements of H2 from FUSE data along 58 sight lines. In addition, high-resolution optical data were obtained at the McDonald and European Southern Observatories, yielding new abundances for CH, CH+, and CN along 42 sight lines to aid in interpreting the CO results. These new sight lines were selected according to detectable amounts of CO in their spectra and provide information on both lower density (production route for CO in higher density gas. Similar logarithmic plots among all five diatomic molecules reveal additional examples of dual slopes in the cases of CO versus CH (break at log N = 14.1, 13.0), CH+ versus H2 (13.1, 20.3), and CH+ versus CO (13.2, 14.1). We employ both analytical and numerical chemical schemes in order to derive details of the molecular environments. In the denser gas, where C2 and CN molecules also reside, reactions involving C+ and OH are the dominant factor leading to CO formation via equilibrium chemistry. In the low-density gas, where equilibrium chemistry studies have failed to reproduce the abundance of CH+, our numerical analysis shows that nonequilibrium chemistry must be employed for correctly predicting the abundances of both CH+ and CO.

  15. Use of positive ion fast atom bombardment mass spectrometry for rapid identification of a bile alcohol glucuronide isolated from cerebrotendinous xanthomatosis patients

    International Nuclear Information System (INIS)

    Dayal, B.; Salen, G.; Tint, G.S.; Shefer, S.; Benz, S.W.

    1990-01-01

    The identification of a major biliary and plasma bile alcohol glucuronide, 5 beta-cholestane-3 alpha, 7 alpha, 12 alpha, 25-tetrol-3-0-beta-D-glucuronide, present in cerebrotendinous xanthomatosis (CTX) patients, was investigated by positive ion fast atom bombardment mass spectrometry (FAB-MS). The spectrum was characterized by abundant ions formed by attachment of a proton, [M + H]+, or of alkali ions, [M + Na]+ and [M + 39K]+, to the glucuronide salt. These ions allowed an unambiguous deduction of the molecular weight of the sample. It is suggested that FAB-MS could be used in the rapid diagnosis of CTX

  16. Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation.

    Science.gov (United States)

    Di Giovanni, James P; Barkley, Robert M; Jones, David N M; Hankin, Joseph A; Murphy, Robert C

    2018-04-23

    Ion mobility measurements of product ions were used to characterize the collisional cross section (CCS) of various complex lipid [M-H] - ions using traveling wave ion mobility mass spectrometry (TWIMS). TWIMS analysis of various product ions derived after collisional activation of mono- and dihydroxy arachidonate metabolites was found to be more complex than the analysis of intact molecular ions and provided some insight into molecular mechanisms involved in product ion formation. The CCS observed for the molecular ion [M-H] - and certain product ions were consistent with a folded ion structure, the latter predicted by the proposed mechanisms of product ion formation. Unexpectedly, product ions from [M-H-H 2 O-CO 2 ] - and [M-H-H 2 O] - displayed complex ion mobility profiles suggesting multiple mechanisms of ion formation. The [M-H-H 2 O] - ion from LTB 4 was studied in more detail using both nitrogen and helium as the drift gas in the ion mobility cell. One population of [M-H-H 2 O] - product ions from LTB 4 was consistent with formation of covalent ring structures, while the ions displaying a higher CCS were consistent with a more open-chain structure. Using molecular dynamics and theoretical CCS calculations, energy minimized structures of those product ions with the open-chain structures were found to have a higher CCS than a folded molecular ion structure. The measurement of product ion mobility can be an additional and unique signature of eicosanoids measured by LC-MS/MS techniques. Graphical Abstract ᅟ.

  17. Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation

    Science.gov (United States)

    Di Giovanni, James P.; Barkley, Robert M.; Jones, David N. M.; Hankin, Joseph A.; Murphy, Robert C.

    2018-04-01

    Ion mobility measurements of product ions were used to characterize the collisional cross section (CCS) of various complex lipid [M-H]- ions using traveling wave ion mobility mass spectrometry (TWIMS). TWIMS analysis of various product ions derived after collisional activation of mono- and dihydroxy arachidonate metabolites was found to be more complex than the analysis of intact molecular ions and provided some insight into molecular mechanisms involved in product ion formation. The CCS observed for the molecular ion [M-H]- and certain product ions were consistent with a folded ion structure, the latter predicted by the proposed mechanisms of product ion formation. Unexpectedly, product ions from [M-H-H2O-CO2]- and [M-H-H2O]- displayed complex ion mobility profiles suggesting multiple mechanisms of ion formation. The [M-H-H2O]- ion from LTB4 was studied in more detail using both nitrogen and helium as the drift gas in the ion mobility cell. One population of [M-H-H2O]- product ions from LTB4 was consistent with formation of covalent ring structures, while the ions displaying a higher CCS were consistent with a more open-chain structure. Using molecular dynamics and theoretical CCS calculations, energy minimized structures of those product ions with the open-chain structures were found to have a higher CCS than a folded molecular ion structure. The measurement of product ion mobility can be an additional and unique signature of eicosanoids measured by LC-MS/MS techniques. [Figure not available: see fulltext.

  18. Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation

    International Nuclear Information System (INIS)

    Beloy, K.; Borschevsky, A.; Hauser, A. W.; Schwerdtfeger, P.; Kozlov, M. G.; Flambaum, V. V.

    2011-01-01

    We identify the molecular ion NH + as a potential candidate for probing variations in the fine-structure constant α and electron-to-proton mass ratio μ. NH + has an anomalously low-lying excited 4 Σ - state, being only a few hundred cm -1 above the ground 2 Π state. Being a light molecule, this proximity is such that rotational levels of the respective states are highly intermixed for low angular momenta. We find that several low-frequency transitions within the collective rotational spectrum experience enhanced sensitivity to α and μ variation. This is attributable to the close proximity of the 2 Π and 4 Σ - states, as well as the ensuing strong spin-orbit coupling between them. Suggestions that NH + may exist in interstellar space and recent predictions that trapped-ion precision spectroscopy will be adaptable to molecular ions make NH + a promising system for future astrophysical and laboratory studies of α and μ variation.

  19. Recording of heavy ion tracks in silicates. Application to the determination of the abundance of ultra-heavy elements in old solar cosmic radiation

    International Nuclear Information System (INIS)

    Duraud, J.-P.

    1978-12-01

    The aim of this thesis is to determine the abundance A(Z) and energy spectrum of the elements of atomic number Z present in cosmic radiation, by means of fossil traces recorded in moon and meteorite minerals. The difficulties due amongst other things to natural annealing are examined in detail in part one, of this paper, the outcome being a thorough study of the processes responsible for the formation, chemical attack and annealing of heavy ion tracks. Part two describes an original approach used here and consisting of a combined analysis as a function of annealing for a given track, of the microscopic structure of the latent track and its attack rate. Part three uses the new rules established beforehand to propose a new method of studying the UH ion (Z>30) to VH ion (20 [fr

  20. Reduction of the Glauber amplitude for electron impact rotational excitation of quadrupolar molecular ions

    International Nuclear Information System (INIS)

    Mathur, K.C.; Gupta, G.P.; Pundir, R.S.

    1981-06-01

    A reduction of the Glauber amplitude for the rotational excitation of pure quadrupolar molecular ions by electron impact is presented in a form suitable for numerical evaluation. The differential cross-section is expressed in terms of one dimensional integrals over impact parameter. (author)

  1. A new state of the H sub 2 sup + molecular ion

    CERN Document Server

    Carbonell, J; Hilico, L; Kilic, S; Lazauskas, R

    2002-01-01

    A new state of the H sub 2 sup + molecular ion with binding energy of 1.09 x 10 sup - sup 9 a.u. below the first dissociation limit is predicted, using highly accurate numerical nonrelativistic quantum calculations. It is the first L=0 excited state, antisymmetric with respect to the exchange of the two protons. It manifests itself as a huge p-H scattering length of a = 750 +-5 Bohr radii.

  2. Molecular spectroscopy by stepwise two-photon ion-pair production at 71 nm

    International Nuclear Information System (INIS)

    Kung, A.H.; Page, R.H.; Larkin, R.J.; Shen, Y.R.; Lee, Y.T.

    1985-06-01

    The Rydberg states of H 2 have been a continuing subject of intensive study by various research groups. However, understanding of the high lying electronic states of this molecule has been inhibited by the lack of spectroscopic data in the region 2 in a molecular beam using the two lowest excited states of H 2 as the intermediate level. This excitation, coupled with the detection of background-free H - ions has enabled us to uncover, for the first time, spectroscopic features that are difficult to observe in positive ion detection. These features have been successfully assigned to new Rydberg series converging to the high vibrations of the H 2 + ground electronic state

  3. Dietary flavonoid fisetin increases abundance of high-molecular-mass hyaluronan conferring resistance to prostate oncogenesis.

    Science.gov (United States)

    Lall, Rahul K; Syed, Deeba N; Khan, Mohammad Imran; Adhami, Vaqar M; Gong, Yuansheng; Lucey, John A; Mukhtar, Hasan

    2016-09-01

    We and others have shown previously that fisetin, a plant flavonoid, has therapeutic potential against many cancer types. Here, we examined the probable mechanism of its action in prostate cancer (PCa) using a global metabolomics approach. HPLC-ESI-MS analysis of tumor xenografts from fisetin-treated animals identified several metabolic targets with hyaluronan (HA) as the most affected. Efficacy of fisetin on HA was then evaluated in vitro and also in vivo in the transgenic TRAMP mouse model of PCa. Size exclusion chromatography-multiangle laser light scattering (SEC-MALS) was performed to analyze the molar mass (Mw) distribution of HA. Fisetin treatment downregulated intracellular and secreted HA levels both in vitro and in vivo Fisetin inhibited HA synthesis and degradation enzymes, which led to cessation of HA synthesis and also repressed the degradation of the available high-molecular-mass (HMM)-HA. SEC-MALS analysis of intact HA fragment size revealed that cells and animals have more abundance of HMM-HA and less of low-molecular-mass (LMM)-HA upon fisetin treatment. Elevated HA levels have been shown to be associated with disease progression in certain cancer types. Biological responses triggered by HA mainly depend on the HA polymer length where HMM-HA represses mitogenic signaling and has anti-inflammatory properties whereas LMM-HA promotes proliferation and inflammation. Similarly, Mw analysis of secreted HA fragment size revealed less HMM-HA is secreted that allowed more HMM-HA to be retained within the cells and tissues. Our findings establish that fisetin is an effective, non-toxic, potent HA synthesis inhibitor, which increases abundance of antiangiogenic HMM-HA and could be used for the management of PCa. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  4. In-situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Venkata Rama Ses; Xu, Wu; Zhao, Rui; Wang, Xuelin; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong M.

    2015-08-19

    Dynamic molecular evolution at solid/liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe/observe the solid/liquid interface under reaction conditions, which in essence appears to be similarly true for all the fields involving solid/liquid phases, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization, We use in-situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid electrode/liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to deplete the salt anion and with low concentration of Li+ ions, which essentially leads to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributes to the overpotential of the cell. This unprecedented molecular level dynamic observation at the solid electrode/liquid electrolyte interface provides vital chemical information that is needed for designing of better battery chemistry for enhanced performance, and ultimately opens new avenues for using liquid SIMS to probe molecular evolution at solid/liquid interface in general.

  5. A four-component Dirac theory of ionization of a hydrogen molecular ion in a super-intense laser field

    International Nuclear Information System (INIS)

    Faisal, F H M

    2009-01-01

    In this communication, a four-component Dirac theory of ionization of a hydrogen molecular ion, H + 2 , in a super-intense laser field is presented. Analytic expressions for the spin-specific as well as the total ionization currents emitted from the ground state of the ion are derived. The results are given for arbitrary intensity, frequency, wavenumber and polarization of the field, and for the up or down spin of the bound and ionized states of the electron. They also apply for the case of inner-shell ionization of analogous heavier diatomic molecular ions. The presence of molecular two-slit interference effect, first found in the non-relativistic case, the spin-flip ionization current, and an asymmetry of the up- and down-spin currents similar to that predicted in the atomic case, is found to hold for the present relativistic molecular ionic case as well. The possibility of controlling the spin of the dominant ionization current in any direction by simply selecting the handedness of a circularly polarized incident laser field is pointed out. Finally, we note that the present results obtained within the strong field 'KFR' ansatz open up the way for an analogous fully relativistic four-component treatment for ionization of polyatomic molecules and clusters in super-intense laser fields. (fast track communication)

  6. The observation of quasi-molecular ions from a tiger snake venom component (Msub(r) 13309) using 252Cf-plasma desorption mass spectrometry

    International Nuclear Information System (INIS)

    Kamensky, I.; Haakansson, P.; Kjellberg, J.; Sundqvist, B.; Fohlman, J.; Peterson, P.A.

    1983-01-01

    A method involving fast heavy-ion bombardment of a solid sample called 252 Cf-plasma desorption mass spectrometry has been used to study a non-enzymatic, non-toxic phospholipase homolog from Australian tiger snake (Notechis scutatus) venom. The protein consists of 119 amino acids in a single polypeptide chain cross-linked by 7 disulfide bridges. The isotopically averaged molecular mass as determined by protein sequence analysis is 13309 atomic mass units (amu). The mass distributions were studied by means of time-of-flight measurements. Quasi-molecular ions associated to the molecule and its dimer were observed. The mass of the quasi-molecular ion corresponding to the molecule was determined to be 13285 +- 25 amu. (Auth.)

  7. Fragmentation of molecular ions in slow electron collisions

    International Nuclear Information System (INIS)

    Novotny, Steffen

    2008-01-01

    The fragmentation of positively charged hydrogen molecular ions by the capture of slow electrons, the so called dissociative recombination (DR), has been investigated in storage ring experiments at the TSR, Heidelberg, where an unique twin-electron-beam arrangement was combined with high resolution fragment imaging detection. Provided with well directed cold electrons the fragmentation kinematics were measured down to meV collision energies where pronounced rovibrational Feshbach resonances appear in the DR cross section. For thermally excited HD + the fragmentation angle and the kinetic energy release were studied at variable precisely controlled electron collision energies on a dense energy grid from 10 to 80 meV. The anisotropy described for the first time by Legendre polynomials higher 2 nd order and the extracted rotational state contributions were found to vary on a likewise narrow energy scale as the rotationally averaged DR rate coefficient. Ro-vibrationally resolved DR experiments were performed on H 2 + produced in distinct internal excitations by a novel ion source. Both the low-energy DR rate as well as the fragmentation dynamics at selected resonances were measured individually in the lowest two vibrational and first three excited rotational states. State-specific DR rates and angular dependences are reported. (orig.)

  8. Fragmentation of molecular ions in slow electron collisions

    Energy Technology Data Exchange (ETDEWEB)

    Novotny, Steffen

    2008-06-25

    The fragmentation of positively charged hydrogen molecular ions by the capture of slow electrons, the so called dissociative recombination (DR), has been investigated in storage ring experiments at the TSR, Heidelberg, where an unique twin-electron-beam arrangement was combined with high resolution fragment imaging detection. Provided with well directed cold electrons the fragmentation kinematics were measured down to meV collision energies where pronounced rovibrational Feshbach resonances appear in the DR cross section. For thermally excited HD{sup +} the fragmentation angle and the kinetic energy release were studied at variable precisely controlled electron collision energies on a dense energy grid from 10 to 80 meV. The anisotropy described for the first time by Legendre polynomials higher 2{sup nd} order and the extracted rotational state contributions were found to vary on a likewise narrow energy scale as the rotationally averaged DR rate coefficient. Ro-vibrationally resolved DR experiments were performed on H{sub 2}{sup +} produced in distinct internal excitations by a novel ion source. Both the low-energy DR rate as well as the fragmentation dynamics at selected resonances were measured individually in the lowest two vibrational and first three excited rotational states. State-specific DR rates and angular dependences are reported. (orig.)

  9. Measuring molecular abundances in comet C/2014 Q2 (Lovejoy) using the APEX telescope

    Science.gov (United States)

    de Val-Borro, M.; Milam, S. N.; Cordiner, M. A.; Charnley, S. B.; Coulson, I. M.; Remijan, A. J.; Villanueva, G. L.

    2018-02-01

    Comet composition provides critical information on the chemical and physical processes that took place during the formation of the Solar system. We report here on millimetre spectroscopic observations of the long-period bright comet C/2014 Q2 (Lovejoy) using the Atacama Pathfinder Experiment (APEX) band 1 receiver between 2015 January UT 16.948 and 18.120, when the comet was at heliocentric distance of 1.30 au and geocentric distance of 0.53 au. Bright comets allow for sensitive observations of gaseous volatiles that sublimate in their coma. These observations allowed us to detect HCN, CH3OH (multiple transitions), H2CO and CO, and to measure precise molecular production rates. Additionally, sensitive upper limits were derived on the complex molecules acetaldehyde (CH3CHO) and formamide (NH2CHO) based on the average of the strongest lines in the targeted spectral range to improve the signal-to-noise ratio. Gas production rates are derived using a non-LTE molecular excitation calculation involving collisions with H2O and radiative pumping that becomes important in the outer coma due to solar radiation. We find a depletion of CO in C/2014 Q2 (Lovejoy) with a production rate relative to water of 2.0 per cent, and relatively low abundances of Q(HCN)/Q(H2O), 0.1 per cent, and Q(H2CO)/Q(H2O), 0.2 per cent. In contrast, the CH3OH relative abundance Q(CH3OH)/Q(H2O), 2.2 per cent, is close to the mean value observed in other comets. The measured production rates are consistent with values derived for this object from other facilities at similar wavelengths taking into account the difference in the fields of view. Based on the observed mixing ratios of organic molecules in four bright comets including C/2014 Q2, we find some support for atom addition reactions on cold dust being the origin of some of the molecules.

  10. Diffusion of inorganic ion aqueous solution into hydrophilic polymer fiber and molecular orientation

    International Nuclear Information System (INIS)

    Kawaguchi, Akio

    2001-01-01

    The adsorption process of iodine to nylon 6 (polyamide-6), as well as deiodination process, has been an issue of controversy in the past half century from the view points related to the conversion of hydrogen bonding (α phase vs. γ phase). In the researches since late '80s, it has been revealed that the adsorption or inclusion of iodine to polyamides causes formations of various kind of structures to be called complexes whether they are crystalline or amorphous, and the formation of complex is reflected on the physical properties (especially on adsorption and ion mobility). Among them, it has been reported about both the doubly-oriented samples and the non-oriented samples that the ion diffusion causes molecular chain orientation during the complex formation. In the present experiment the change of molecular orientation in the early stage of the complex formation is studied by the time-resolved measurement with synchrotron radiation facility at SPring-8. Through-view and edge-view diffraction patterns of doubly oriented nylon 6 and non-oriented one were measured at 0.1 nm wavelength introducing I2-KI aqueous solution. It is observed that the formation of complex (i.e. diffusion of polyiodine) is attained in about 0.3 to 0.4 sec. even in non-oriented sample. From the analysis of the diffraction behavior, it is summarized that the inclusion of iodine into the crystalline phase of nylon 6 is possible from either sides of the molecular directions, namely normal diffusion and parallel diffusion. It is concluded that the diffusion and adsorption of inorganic ions including polyiodine to polyamide causes not only the formation of complexes in the crystalline phase but also give motive force to change structure in the surrounding non-crystalline region. (S. Funahashi)

  11. Tuning Piezo ion channels to detect molecular-scale movements relevant for fine touch

    Science.gov (United States)

    Poole, Kate; Herget, Regina; Lapatsina, Liudmila; Ngo, Ha-Duong; Lewin, Gary R.

    2014-01-01

    In sensory neurons, mechanotransduction is sensitive, fast and requires mechanosensitive ion channels. Here we develop a new method to directly monitor mechanotransduction at defined regions of the cell-substrate interface. We show that molecular-scale (~13 nm) displacements are sufficient to gate mechanosensitive currents in mouse touch receptors. Using neurons from knockout mice, we show that displacement thresholds increase by one order of magnitude in the absence of stomatin-like protein 3 (STOML3). Piezo1 is the founding member of a class of mammalian stretch-activated ion channels, and we show that STOML3, but not other stomatin-domain proteins, brings the activation threshold for Piezo1 and Piezo2 currents down to ~10 nm. Structure–function experiments localize the Piezo modulatory activity of STOML3 to the stomatin domain, and higher-order scaffolds are a prerequisite for function. STOML3 is the first potent modulator of Piezo channels that tunes the sensitivity of mechanically gated channels to detect molecular-scale stimuli relevant for fine touch. PMID:24662763

  12. Substitutional HCN- molecular ions in KCN crystal: a paramagnetic probe in a ferroelastic material

    International Nuclear Information System (INIS)

    Weid, J.P. von der; Carmo, L.C.S. do; Ribeiro, S.C.

    1978-01-01

    The HCN - molecular ion was produced in single crystals of KCN: 10 -2 OH - irradiated by UV light at 77 K. The spin Hamiltonian parameters were measured at 60 K and the temperature dependence of the spectrum was investigated between 60 K and 170 K. This temperature dependence is explained by the rapid motion of the molecule with the increasing temperature and the elastic interaction of the molecule with the surrounding ions. Using the similarity between the paramagnetic HCN - molecule and the CN - ions of the host lattice a qualitative picture of the local phenomena occuring in the ferroelastic phase of KCN could be made and the energy of the elastic interaction between CN - was estimated of the order of 7 meV [pt

  13. Development of PNTDs synthesized from monomers with different molecular length and analysis of molecular damages by heavy ion

    International Nuclear Information System (INIS)

    Kawashima, Hajime; Kodaira, Satoshi; Ihara, Daisuke; Yasuda, Nakahiro; Kusumoto, Tamon; Mori, Yutaka; Yamauchi, Tomoya; Kobayashi, Keiichi; Benton, Eric

    2017-01-01

    Our interests for years lay to investigate the reason why CR-39 polymer has such high sensitivity as plastic nuclear track detector (PNTD) on chemical structural aspects. We developed three PNTDs from three diacrylate compounds as monomers bearing different molecular length as well as different numbers of internal ether bonds. The polymer products obtained were colorless and transparent with 3-D molecular structures as CR-39 and different lattice structures each other. Our purpose of the current study was to investigate structural damages caused in newly prepared PNTDs and CR-39 by irradiation of Nitrogen ion (6 MeV/n, fluence of 5 x 10 11 cm -2 ). The structural damage by irradiation was analyzed by the magnitude of the relative absorbance of specific functional groups such as ester, C=O, ether and C-H bonds by means of FT-IR (ATR) method. The correlation between the relative absorbance and the molecular length of the monomers were discussed. (author)

  14. Molecular Dynamics Simulations of Collisional Cooling and Ordering of Multiply Charged Ions in a Penning Trap

    International Nuclear Information System (INIS)

    Holder, J.P.; Church, D.A.; Gruber, L.; DeWitt, H.E.; Beck, B.R.; Schneider, D.

    2000-01-01

    Molecular dynamics simulations are used to help design new experiments by modeling the cooling of small numbers of trapped multiply charged ions by Coulomb interactions with laser-cooled Be + ions. A Verlet algorithm is used to integrate the equations of motion of two species of point ions interacting in an ideal Penning trap. We use a time step short enough to follow the cyclotron motion of the ions. Axial and radial temperatures for each species are saved periodically. Direct heating and cooling of each species in the simulation can be performed by periodically rescaling velocities. Of interest are Fe 11+ due to a EUV-optical double resonance for imaging and manipulating the ions, and Ca 14+ since a ground state fine structure transition has a convenient wavelength in the tunable laser range

  15. Evolution of L -shell photoabsorption of the molecular-ion series Si Hn + (n =1 ,2 ,3 ): Experimental and theoretical studies

    Science.gov (United States)

    Kennedy, E. T.; Mosnier, J.-P.; van Kampen, P.; Bizau, J.-M.; Cubaynes, D.; Guilbaud, S.; Carniato, S.; Puglisi, A.; Sisourat, N.

    2018-04-01

    We report on complementary laboratory and theoretical investigations of the 2 p photoexcitation cross sections for the molecular-ion series Si Hn + (n =1 ,2 ,3 ) near the L -shell threshold. The experiments used an electron cyclotron resonance (ECR) plasma molecular-ion source coupled with monochromatized synchrotron radiation in a merged-beam configuration. For all three molecular ions, the S i2 + decay channel appeared dominant, suggesting similar electronic and nuclear relaxation patterns involving resonant Auger and dissociation processes, respectively. The total yields of the S i2 + products were recorded and put on absolute cross-section scales by comparison with the spectrum of the S i+ parent atomic ion. Interpretation of the experimental spectra ensued from a comparison with total photoabsorption cross-sectional profiles calculated using ab initio configuration interaction theoretical methods inclusive of vibrational dynamics and contributions from inner-shell excitations in both ground and valence-excited electronic states. The spectra, while broadly similar for all three molecular ions, moved towards lower energies as the number of screening hydrogen atoms increased from one to three. They featured a wide and shallow region below ˜107 eV due to 2 p →σ* transitions to dissociative states, and intense and broadened peaks in the ˜107 -113 -eV region merging into sharp Rydberg series due to 2 p →n δ ,n π transitions converging on the LII ,III limits above ˜113 eV . This overall spectral shape is broadly replicated by theory in each case, but the level of agreement does not extend to individual resonance structures. In addition to the fundamental interest, the work should also prove useful for the understanding and modeling of astronomical and laboratory plasma sources where silicon hydride molecular species play significant roles.

  16. Production of highly ionized recoil ions in heavy ion impact

    International Nuclear Information System (INIS)

    Tawara, H.; Tonuma, T.; Be, S.H.; Shibata, H.; Kase, M.; Kambara, T.; Kumagai, H.; Kohno, I.

    1985-01-01

    The production mechanisms of highly ionized recoil ions in energetic, highly charged heavy ion impact are compared with those in photon and electron impact. In addition to the innershell ionization processes which are important in photon and electron impact, the electron transfer processes are found to play a key role in heavy ion impact. In molecular targets are also observed highly ionized monoatomic ions which are believed to be produced through production of highly ionized molecular ions followed by prompt dissociation. The observed N 6+ ions produced in 1.05MeV/amu Ar 12+ ions on N 2 molecules are produced through, for example, N 2 12+ *→N 6+ +N 6+ process. (author)

  17. Structural characterization of saturated branched chain fatty acid methyl esters by collisional dissociation of molecular ions generated by electron ionization.

    Science.gov (United States)

    Ran-Ressler, Rinat R; Lawrence, Peter; Brenna, J Thomas

    2012-01-01

    Saturated branched chain fatty acids (BCFA) are present as complex mixtures in numerous biological samples. The traditional method for structure elucidation, electron ionization (EI) mass spectrometry, sometimes does not unambiguously enable assignment of branching in isomeric BCFA. Zirrolli and Murphy (Zirrolli , J. A. , and R. A. Murphy. 1993. Low-energy tandem mass spectrometry of the molecular ion derived from fatty acid methyl esters: a novel method for analysis of branched-chain fatty acids. J. Am. Soc. Mass Spectrom. 4: 223-229.) showed that the molecular ions of four BCFA methyl ester (BCFAME) yield highly characteristic fragments upon collisional dissociation using a triple quadrupole instrument. Here, we confirm and extend these results by analysis using a tabletop 3-D ion trap for activated molecular ion EI-MS/MS to 30 BCFAME. iso-BCFAME produces a prominent ion (30-100% of base peak) for [M-43] (M-C₃H₇), corresponding to the terminal isopropyl moiety in the original iso-BCFAME. Anteiso-FAME yield prominent ions (20-100% of base peak) corresponding to losses on both side of the methyl branch, [M-29] and [M-57], and tend to produce more prominent m/z 115 peaks corresponding to a cyclization product around the ester. Dimethyl and tetramethyl FAME, with branches separated by at least one methylene group, yield fragment on both sides of the sites of methyl branches that are more than 6 C away from the carboxyl carbon. EI-MS/MS yields uniquely specific ions that enable highly confident structural identification and quantification of BCFAME.

  18. Ab initio molecular dynamics approach to a quantitative description of ion pairing in water

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Maršálek, Ondřej; Schmidt, B.; Jungwirth, Pavel

    2013-01-01

    Roč. 4, č. 23 (2013), s. 4177-4181 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ion pairing * charge transfer * water * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.687, year: 2013

  19. Characteristics of transitory multi-charged molecular ions produced by an intense femtosecond laser impulse; Etats electroniques des ions moleculaires multicharges transitoires produits par une impulsion laser femtoseconde intense

    Energy Technology Data Exchange (ETDEWEB)

    Quaglia, L

    2001-12-01

    The study of the molecular multi-ionization is narrowly linked to the dynamics of excitation and fragmentation for which the experimental observables rest on the characteristics of the fragmentation products, these characteristics are: intern energy, kinetic energy and charge states. The first chapter sets the problem. The second chapter presents the experimental tools used and developed in this work, the technologies of the detection of ions or of fluorescence are also described. The chapter 3 gathers the theoretical aspects: quantum chemistry and CASSCF (complete active space self consistent field) methods have been used to compute the potential energy curves of multi-charged ions, the two-dimensional hydrodynamic model derived from the Thomas-Fermi model is introduced to tackle the molecular re-orientation. The chapter 4 presents the experimental study of highly excited states by using fluorescence detection methods. The chapter 5 is dedicated to the study of low excited states by measuring kinetic energy spectra and by comparison with potential energy curves of molecular multi-charged ions. The chapter 6 presents experiments with 2 impulses and the results given by the Thomas-Fermi model applied to the re-orientation of the N{sub 2}O molecule. (A.C.)

  20. A new vibrational level of the H2+ molecular ion

    International Nuclear Information System (INIS)

    Carbonell, J.; Lazauskas, R.; Delande, D.; Hilico, L.; Kilic, S.; Hilico, L.; Kilic, S.

    2003-01-01

    A new vibrational level of the molecular ion H 2 + with binding energy of 1.09 x 10 -9 a.u. ∼ 30 neV below the first dissociation limit is predicted, using highly accurate numerical non-relativistic quantum calculations, which go beyond the Born-Oppenheimer approximation. It is the first-excited vibrational level v=1 of the 2pσ u electronic state, antisymmetric with respect to the exchange of the two protons, with orbital angular momentum L=0. It manifests itself as a huge p - H scattering length of a = 750 ± 5 Bohr radii. (authors)

  1. On the production of positive molecular ions in cometary comas

    International Nuclear Information System (INIS)

    Tarafdar, S.P.; Wickramasinghe, N.C.

    1977-01-01

    Positively charged molecular ions, such as H 2 O + , which have been observed in cometary comas, may be efficiently produced by the evaporation of positively charged clathrate grains of radii in the range approximately 10 -6 -10 -3 cm. Such grains may be expelled from nuclei of comets, along with gaseous molecules. Grain charging occurs via interaction with solar ultraviolet photons and/or solar wind protons. Observational data on the total quantities as well as the distributions of H 2 O and H 2 O + in cometary comas are shown to be in accord with detailed model calculations. (Auth.)

  2. Combined quantum-mechanics/molecular-mechanics dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions

    Energy Technology Data Exchange (ETDEWEB)

    Ngaojampa, C.; Nimmanpipug, P. [Computer Simulation and Modeling Laboratory (CSML), Department of Chemistry and Center for Innovation Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Yu, L.D., E-mail: yuld@fnrf.science.cmu.ac.t [Plasma and Beam Physics Research Facility, Department of Physics and Materials Science, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thailand Center of Excellence in Physics, Commission on Higher Education, 328 Si Ayutthaya Road, Bangkok 10400 (Thailand); Anuntalabhochai, S. [Molecular Biology Laboratory, Department of Biology, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Lee, V.S., E-mail: vannajan@gmail.co [Computer Simulation and Modeling Laboratory (CSML), Department of Chemistry and Center for Innovation Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thailand Center of Excellence in Physics, Commission on Higher Education, 328 Si Ayutthaya Road, Bangkok 10400 (Thailand)

    2011-02-15

    In order to promote understanding of the fundamentals of ultra-low-energy ion interaction with DNA, molecular dynamics simulations using combined quantum-mechanics/molecular-mechanics of poly-AT and poly-GC A-DNA double strands irradiated by <200 eV carbon ions were performed to investigate the molecular implications of mutation bias. The simulations were focused on the responses of the DNA backbones and nitrogenous bases to irradiation. Analyses of the root mean square displacements of the backbones and non-hydrogen atoms of base rings of the simulated DNA structure after irradiation revealed a potential preference of DNA double strand separation, dependent on the irradiating energy. The results show that for the backbones, the large difference in the displacement between poly-GC and poly-AT in the initial time period could be the reason for the backbone breakage; for the nitrogenous base pairs, A-T is 30% more sensitive or vulnerable to ion irradiation than G-C, demonstrating a preferential, instead of random, effect of irradiation-induced mutation.

  3. Combined quantum-mechanics/molecular-mechanics dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions

    International Nuclear Information System (INIS)

    Ngaojampa, C.; Nimmanpipug, P.; Yu, L.D.; Anuntalabhochai, S.; Lee, V.S.

    2011-01-01

    In order to promote understanding of the fundamentals of ultra-low-energy ion interaction with DNA, molecular dynamics simulations using combined quantum-mechanics/molecular-mechanics of poly-AT and poly-GC A-DNA double strands irradiated by <200 eV carbon ions were performed to investigate the molecular implications of mutation bias. The simulations were focused on the responses of the DNA backbones and nitrogenous bases to irradiation. Analyses of the root mean square displacements of the backbones and non-hydrogen atoms of base rings of the simulated DNA structure after irradiation revealed a potential preference of DNA double strand separation, dependent on the irradiating energy. The results show that for the backbones, the large difference in the displacement between poly-GC and poly-AT in the initial time period could be the reason for the backbone breakage; for the nitrogenous base pairs, A-T is 30% more sensitive or vulnerable to ion irradiation than G-C, demonstrating a preferential, instead of random, effect of irradiation-induced mutation.

  4. Millimeter observations of CS, HCO{sup +}, and CO toward five planetary nebulae: following molecular abundances with nebular age

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, J. L.; Ziurys, L. M. [Department of Chemistry, The University of Arizona, P.O. Box 210041, Tucson, AZ 85721 (United States); Cox, E. G., E-mail: lziurys@email.arizona.edu [Department of Astronomy and Steward Observatory, Arizona Radio Observatory, The University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States)

    2014-08-20

    Millimeter and sub-millimeter observations of CO, CS, and HCO{sup +} have been conducted toward five planetary nebulae (PNe: K4-47, NGC 6537 (Red Spider), M2-48, NGC 6720 (Ring), and NGC 6853 (Dumbbell)), spanning an age range of 900-10,000 yr, using the Sub-Millimeter Telescope and the 12 m antenna of the Arizona Radio Observatory. The J = 5 → 4, J = 3 → 2, and J = 2 → 1 transitions of CS at 245, 147, and 98 GHz, as well as the J = 3 → 2 and J = 1 → 0 lines of HCO{sup +} at 268 and 89 GHz, were detected toward each source. At least three rotational transitions of CO have also been observed, including the J = 6 → 5 and J = 4 → 3 lines at 691 and 461 GHz. CS had not been definitively identified previously in PNe, and new detections of HCO{sup +} were made in four of the five nebulae. From a radiative transfer analysis of the CO and CS data, kinetic temperatures of T {sub K} ∼ 10-80 K and gas densities of n(H{sub 2}) ∼ 0.1-1 × 10{sup 6} cm{sup –3} were determined for the molecular material in these sources. Column densities for CO, CS, and HCO{sup +} were N {sub tot} ∼ 0.2-5 × 10{sup 16} cm{sup –2}, N {sub tot} ∼ 0.4-9 × 10{sup 12} cm{sup –2}, and N {sub tot} ∼ 0.3-5 × 10{sup 12} cm{sup –2}, respectively, with fractional abundances, relative to H{sub 2}, of f ∼ 0.4-2 × 10{sup –4}, f ∼ 1-4 × 10{sup –8}, and f ∼ 1 × 10{sup –8}, with the exception of M2-48, which had f(HCO{sup +}) ∼ 10{sup –7}. Overall, the molecular abundances do not significantly vary over a duration of 10,000 yr, in contrast to predictions of chemical models. The abundances reflect the remnant asymptotic giant branch shell material, coupled with photochemistry in the early PN phase. These observations also suggest that PNe eject substantial amounts of molecular material into the diffuse interstellar medium.

  5. Studying fundamental physics using quantum enabled technologies with trapped molecular ions

    Science.gov (United States)

    Segal, D. M.; Lorent, V.; Dubessy, R.; Darquié, B.

    2018-03-01

    The text below was written during two visits that Daniel Segal made at Université Paris 13. Danny stayed at Laboratoire de Physique des Lasers the summers of 2008 and 2009 to participate in the exploration of a novel lead in the field of ultra-high resolution spectroscopy. Our idea was to probe trapped molecular ions using Quantum Logic Spectroscopy (QLS) in order to advance our understanding of a variety of fundamental processes in nature. At that time, QLS, a ground-breaking spectroscopic technique, had only been demonstrated with atomic ions. Our ultimate goals were new approaches to the observation of parity violation in chiral molecules and tests of time variations of the fundamental constants. This text is the original research proposal written eight years ago. We have added a series of notes to revisit it in the light of what has been since realized in the field.

  6. Design of a reflex time-of-flight mass spectrometer for the study of the desorption of molecular ions

    International Nuclear Information System (INIS)

    Riggi, F.

    1991-01-01

    A reflex time-of-flight mass spectrometer for the study of the desorption and dissociation of molecular ions has been designed. A general overview of the instrument is reported, together with the different experimental aspects of the technique. These include mechanical and vacuum solutions, secondary ion optics in the electrostatic mirror, electronics, data acquisition and analysis

  7. Different routes, same pathways: Molecular mechanisms under silver ion and nanoparticle exposures in the soil sentinel Eisenia fetida

    International Nuclear Information System (INIS)

    Novo, Marta; Lahive, Elma; Díez-Ortiz, María; Matzke, Marianne; Morgan, Andrew J.; Spurgeon, David J.; Svendsen, Claus; Kille, Peter

    2015-01-01

    Use of nanotechnology products is increasing; with silver (Ag) nanoparticles particularly widely used. A key uncertainty surrounding the risk assessment of AgNPs is whether their effects are driven through the same mechanism of action that underlies the toxic effects of Ag ions. We present the first full transcriptome study of the effects of Ag ions and NPs in an ecotoxicological model soil invertebrate, the earthworm Eisenia fetida. Gene expression analyses indicated similar mechanisms for both silver forms with toxicity being exerted through pathways related to ribosome function, sugar and protein metabolism, molecular stress, disruption of energy production and histones. The main difference seen between Ag ions and NPs was associated with potential toxicokinetic effects related to cellular internalisation and communication, with pathways related to endocytosis and cilia being significantly enriched. These results point to a common final toxicodynamic response, but initial internalisation driven by different exposure routes and toxicokinetic mechanisms. - Highlights: • Molecular effects underlying Ag ions and NPs exposure were studied in Eisenia fetida. • Full transcriptomic study of a genetically characterised lineage. • NPs and ions presented a similar toxicodynamic response. • Internalisation of the two Ag forms by different toxicokinetic mechanisms. - Transcriptomic analyses after exposure of earthworms to silver NPs or ions showed a final common toxicodynamic response, but internalisation by different toxicokinetic mechanisms

  8. Charge transport and magnetoresistance of G4-DNA molecular device modulated by counter ions and dephasing effect

    International Nuclear Information System (INIS)

    Kang, Da-wei; Sun, Meng-le; Zuo, Zheng-wei; Wang, Hui-xian; Lv, Shi-jie; Li, Xin-zhong; Li, Li-ben

    2016-01-01

    The charge transport properties of the G4-DNA molecular device in the presence of counter ions and dephasing effect are investigated based on the Green function method and Landauer–Büttiker theory. The currents through the G4-DNA molecular device depend on the interference patterns at different coupling configurations. There is an effective electrostatic interaction between the counter ions and the G4-DNA molecule which introduces disorder into the on-site energies of G bases. The current through the device can be enhanced by the small disorder which avoids the strong interference of electrons at the same energy in some coupling configurations, however the diagonal disorder can suppress the overall current due to the Anderson localization of charge carriers when the disorder is large. In the presence of dephasing effect the current through the device at all coupling configurations can be enhanced as a result of the phase coherence losing of electron. As for the magnetic field response, the magnetoresistance of the device is always suppressed by the counter ions and dephasing effect. - Highlights: • The counter ions can some times enhance the current through G4-DNA molecule. • The dephasing effect can enhance the current of the device at all four coupling configurations. • The magnetoresistance is always suppressed by the counter ions and dephasing effect.

  9. Nano-memory-element applications of carbon nanocapsule encapsulating potassium ions: molecular dynamics study

    International Nuclear Information System (INIS)

    Kang, Jeong Won; Hwang, Ho Jung

    2004-01-01

    We investigated the internal dynamics of ionic fluidic shuttle memory elements consisting of potassium ions encapsulated in C 640 nanocapsules. The systems proposed were the encapsulated-ion shuttle memory devices such as (13 K + ) at C 640 , (3 K + -C 60 -2 K + ) at C 640 and (5 K + -C 60 ) at C 640 . The energetics and the operating responses of ionic fluidic shuttle memory devices, such as transitions between the two states of the C 640 capsule, were examined by using classical molecular dynamics simulations of the shuttle media in the C 640 capsule under external force fields. The operating force fields for stable operations of the shuttle memory device were investigated.

  10. Disintegration of Ar2+ molecular ions under collisions with electrons in a plasma

    International Nuclear Information System (INIS)

    Ivanov, V.A.

    1992-01-01

    A spectroscopic experiment is carried out for investigation of disintegration of Ar 2 + ions by plasma electrons. For the first time in the wide electron temperature range from the room one up to T e ∼ 2 eV is measured the process rate constant. At temperatures lower 0.4 eV the obtained values agree well with published data on the value and temperature dependence of the coefficient of dissociative recombination of Ar 2 + with electrons. When temperature increasing in the range of T e =0.5-2 eV is found substantial rise of the rate of molecular ions disintegration, conditioned by starting dissociation mechanism under collicions with plasma electrons

  11. FLUORINE ABUNDANCES IN GALACTIC ASYMPTOTIC GIANT BRANCH STARS

    International Nuclear Information System (INIS)

    Abia, C.; Cristallo, S.; DomInguez, I.; Cunha, K.; Hinkle, K.; Smith, V. V.; De Laverny, P.; Recio-Blanco, A.; Eriksson, K.; Wahlin, R.; Gialanella, L.; Imbriani, G.; Straniero, O.

    2010-01-01

    An analysis of the fluorine abundance in Galactic asymptotic giant branch (AGB) carbon stars (24 N-type, 5 SC-type, and 5 J-type) is presented. This study uses the state-of-the-art carbon-rich atmosphere models and improved atomic and molecular line lists in the 2.3 μm region. Significantly lower F abundances are obtained in comparison to previous studies in the literature. This difference is mainly due to molecular blends. In the case of carbon stars of SC-type, differences in the model atmospheres are also relevant. The new F enhancements are now in agreement with the most recent theoretical nucleosynthesis models in low-mass AGB stars, solving the long-standing problem of F in Galactic AGB stars. Nevertheless, some SC-type carbon stars still show larger F abundances than predicted by stellar models. The possibility that these stars are of larger mass is briefly discussed.

  12. Tuning Li2MO3 phase abundance and suppressing migration of transition metal ions to improve the overall performance of Li- and Mn-rich layered oxide cathode

    Science.gov (United States)

    Zhang, Shiming; Tang, Tian; Ma, Zhihua; Gu, Haitao; Du, Wubing; Gao, Mingxia; Liu, Yongfeng; Jian, Dechao; Pan, Hongge

    2018-03-01

    The poor cycling stability of Li- and Mn-rich layered oxide cathodes used in lithium-ion batteries (LIBs) has severely limited their practical application. Unfortunately, current strategies to improve their lifecycle sacrifice initial capacity. In this paper, we firstly report the synergistic improvement of the electrochemical performance of a Li1.2Ni0.13Co0.13Mn0.54O2 (LNCMO) cathode material, including gains for capacity, cycling stability, and rate capability, by the partial substitution of Li+ ions by Mg2+ ions. Electrochemical performance is evaluated by a galvanostatic charge and discharge test and electrochemical impedance spectroscopy (EIS). Structure and morphology are characterized by X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM). Compared with the substitution of transition metal (TM) ions with Mg2+ ions reported previously, the substitution of Li+ ions by Mg2+ ions not only drastically ameliorates the capacity retention and rate performance challenges of LNCMO cathodes but also markedly suppresses their voltage fading, due to the inhibition of the migration of TM ions during cycling, while also increasing the capacity of the cathode due to an increased abundance of the Li2MO3 phase.

  13. Ejection of solvated ions from electrosprayed methanol/water nanodroplets studied by molecular dynamics simulations.

    Science.gov (United States)

    Ahadi, Elias; Konermann, Lars

    2011-06-22

    The ejection of solvated small ions from nanometer-sized droplets plays a central role during electrospray ionization (ESI). Molecular dynamics (MD) simulations can provide insights into the nanodroplet behavior. Earlier MD studies have largely focused on aqueous systems, whereas most practical ESI applications involve the use of organic cosolvents. We conduct simulations on mixed water/methanol droplets that carry excess NH(4)(+) ions. Methanol is found to compromise the H-bonding network, resulting in greatly increased rates of ion ejection and solvent evaporation. Considerable differences in the water and methanol escape rates cause time-dependent changes in droplet composition. Segregation occurs at low methanol concentration, such that layered droplets with a methanol-enriched periphery are formed. This phenomenon will enhance the partitioning of analyte molecules, with possible implications for their ESI efficiencies. Solvated ions are ejected from the tip of surface protrusions. Solvent bridging prior to ion secession is more extensive for methanol/water droplets than for purely aqueous systems. The ejection of solvated NH(4)(+) is visualized as diffusion-mediated escape from a metastable basin. The process involves thermally activated crossing of a ~30 kJ mol(-1) free energy barrier, in close agreement with the predictions of the classical ion evaporation model.

  14. Molecular clouds near supernova remnants

    International Nuclear Information System (INIS)

    Wootten, H.A.

    1978-01-01

    The physical properties of molecular clouds near supernova remnants were investigated. Various properties of the structure and kinematics of these clouds are used to establish their physical association with well-known remmnants. An infrared survey of the most massive clouds revealed embedded objects, probably stars whose formation was induced by the supernova blast wave. In order to understand the relationship between these and other molecular clouds, a control group of clouds was also observed. Excitation models for dense regions of all the clouds are constructed to evaluate molecular abundances in these regions. Those clouds that have embedded stars have lower molecular abundances than the clouds that do not. A cloud near the W28 supernova remnant also has low abundances. Molecular abundances are used to measure an important parameter, the electron density, which is not directly observable. In some clouds extensive deuterium fractionation is observed which confirms electron density measurements in those clouds. Where large deuterium fractionation is observed, the ionization rate in the cloud interior can also be measured. The electron density and ionization rate in the cloud near W28 are higher than in most clouds. The molecular abundances and electron densities are functions of the chemical and dynamical state of evolution of the cloud. Those clouds with lowest abundances are probably the youngest clouds. As low-abundance clouds, some clouds near supernova remnants may have been recently swept from the local interstellar material. Supernova remnants provide sites for star formation in ambient clouds by compressing them, and they sweep new clouds from more diffuse local matter

  15. Evaluation of Data for Collisions of Electrons with Nitrogen Molecule and Nitrogen Molecular Ion. Summary Report of an IAEA Consultants Meeting

    International Nuclear Information System (INIS)

    Chung, Hyun-Kyung; Mason, Nigel J.

    2014-02-01

    A Consultants' Meeting (CM) on Evaluation of Data for Collisions of Electrons with Nitrogen Molecules and Nitrogen Molecular Ions was held at IAEA Headquarters in Vienna, Austria, from 5th to 6th December 2013. The meeting was organized in collaboration between the European eMOL project led by Prof N. J. Mason of the Open University, UK, and the Atomic and Molecular Data Unit of the IAEA. Seven experts from six countries participated in the meeting to evaluate currently available electron scattering data for nitrogen and nitrogen molecular ions and to develop general guidelines for data evaluation as a structured small group activity

  16. Structural characterization of saturated branched chain fatty acid methyl esters by collisional dissociation of molecular ions generated by electron ionization[S

    Science.gov (United States)

    Ran-Ressler, Rinat R.; Lawrence, Peter; Brenna, J. Thomas

    2012-01-01

    Saturated branched chain fatty acids (BCFA) are present as complex mixtures in numerous biological samples. The traditional method for structure elucidation, electron ionization (EI) mass spectrometry, sometimes does not unambiguously enable assignment of branching in isomeric BCFA. Zirrolli and Murphy (Zirrolli , J. A. , and R. A. Murphy. 1993. Low-energy tandem mass spectrometry of the molecular ion derived from fatty acid methyl esters: a novel method for analysis of branched-chain fatty acids. J. Am. Soc. Mass Spectrom. 4: 223–229.) showed that the molecular ions of four BCFA methyl ester (BCFAME) yield highly characteristic fragments upon collisional dissociation using a triple quadrupole instrument. Here, we confirm and extend these results by analysis using a tabletop 3-D ion trap for activated molecular ion EI-MS/MS to 30 BCFAME. iso-BCFAME produces a prominent ion (30-100% of base peak) for [M-43] (M-C3H7), corresponding to the terminal isopropyl moiety in the original iso-BCFAME. Anteiso-FAME yield prominent ions (20-100% of base peak) corresponding to losses on both side of the methyl branch, [M-29] and [M-57], and tend to produce more prominent m/z 115 peaks corresponding to a cyclization product around the ester. Dimethyl and tetramethyl FAME, with branches separated by at least one methylene group, yield fragment on both sides of the sites of methyl branches that are more than 6 C away from the carboxyl carbon. EI-MS/MS yields uniquely specific ions that enable highly confident structural identification and quantification of BCFAME. PMID:22021637

  17. Molecular dynamics and brownian dynamics investigation of ion permeation and anesthetic halothane effects on a proton-gated ion channel.

    Science.gov (United States)

    Cheng, Mary Hongying; Coalson, Rob D; Tang, Pei

    2010-11-24

    Bacterial Gloeobacter violaceus pentameric ligand-gated ion channel (GLIC) is activated to cation permeation upon lowering the solution pH. Its function can be modulated by anesthetic halothane. In the present work, we integrate molecular dynamics (MD) and Brownian dynamics (BD) simulations to elucidate the ion conduction, charge selectivity, and halothane modulation mechanisms in GLIC, based on recently resolved X-ray crystal structures of the open-channel GLIC. MD calculations of the potential of mean force (PMF) for a Na(+) revealed two energy barriers in the extracellular domain (R109 and K38) and at the hydrophobic gate of transmembrane domain (I233), respectively. An energy well for Na(+) was near the intracellular entrance: the depth of this energy well was modulated strongly by the protonation state of E222. The energy barrier for Cl(-) was found to be 3-4 times higher than that for Na(+). Ion permeation characteristics were determined through BD simulations using a hybrid MD/continuum electrostatics approach to evaluate the energy profiles governing the ion movement. The resultant channel conductance and a near-zero permeability ratio (P(Cl)/P(Na)) were comparable to experimental data. On the basis of these calculations, we suggest that a ring of five E222 residues may act as an electrostatic gate. In addition, the hydrophobic gate region may play a role in charge selectivity due to a higher dehydration energy barrier for Cl(-) ions. The effect of halothane on the Na(+) PMF was also evaluated. Halothane was found to perturb salt bridges in GLIC that may be crucial for channel gating and open-channel stability, but had no significant impact on the single ion PMF profiles.

  18. Study on performance of composite polymer films doped with modified molecular sieve for lithium-ion batteries

    International Nuclear Information System (INIS)

    Zhang Yuqing; Zhang Guodong; Du Tingdong; Zhang Lizao

    2010-01-01

    To improve the tensile strength and ionic conductivity of composite polymer films for lithium-ion batteries, molecular sieves of MCM-41 modified with sulfated zirconia (SO 4 2- /ZrO 2 , SZ), denoted as MCM-41/SZ, were doped into a poly(vinylidene fluoride) (PVdF) matrix to fabricate MCM-41/SZ composite polymer films, denoted as MCM-41/SZ films. Examination by transmission electron microscope (TEM) shows that modified molecular sieves have lower aggregation and a more porous structure. Tensile strength tests were carried out to investigate the mechanical performance of MCM-41/SZ films, and then the electrochemical performance of batteries with MCM-41/SZ films as separators was tested. The results show that the tensile strength (σ t ) of MCM-41/SZ film was up to 7.8 MPa; the ionic conductivity of MCM-41/SZ film was close to 10 -3 S cm -1 at room temperature; and the coulombic efficiency of the assembled lithium-ion battery was 92% at the first cycle and reached as high as 99.99% after the 20th cycle. Meanwhile, the charge-discharge voltage plateau of the lithium-ion battery presented a stable state. Therefore, MCM-41/SZ films are a good choice as separators for lithium-ion batteries due to their high tensile strength and ionic conductivity.

  19. Abundances in planetary nebulae : Including ISO results

    NARCIS (Netherlands)

    Pottasch, [No Value; Beintema, DA; Sales, JB; Feibelman, WA; Kwok, S; Dopita, M; Sutherland, R

    2003-01-01

    The far infrared nebular spectrum provides a valuable complement to the observed lines in other spectral regions. There are several reasons for this, the most important being the large increase in the number of ions observed, and the fact that the abundances found from these lines are relatively

  20. Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Baer, M. D.; Schenter, G. K.; Jungwirth, Pavel; Mundy, C. J.

    2016-01-01

    Roč. 120, č. 8 (2016), s. 1749-1758 ISSN 1520-6106 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : molecular dynamics * ion pairing kinetics * lithium fluoride Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.177, year: 2016

  1. Electron loss from multiply protonated lysozyme ions in high energy collisions with molecular oxygen

    DEFF Research Database (Denmark)

    Hvelplund, P; Nielsen, SB; Sørensen, M

    2001-01-01

    We report on the electron loss from multiply protonated lysozyme ions Lys-Hn(n)+ (n = 7 - 17) and the concomitant formation of Lys-Hn(n+1)+. in high-energy collisions with molecular oxygen (laboratory kinetic energy = 50 x n keV). The cross section for electron loss increases with the charge state...... of the precursor from n = 7 to n = 11 and then remains constant when n increases further. The absolute size of the cross section ranges from 100 to 200 A2. The electron loss is modeled as an electron transfer process between lysozyme cations and molecular oxygen....

  2. Molecular dynamic simulation of interaction of low-energy Ar and Xe ions with copper clusters at graphite surface

    International Nuclear Information System (INIS)

    Kornich, G.V.; Lozovskaya, L.I.; Betts, G.; Zaporozhchenko, V.I.; Faupel, F.

    2005-01-01

    One conducted molecular and dynamic simulation of sputtering of isolated clusters consisting of 13, 27 and 195 Cu atoms from the (0001) graphite surface by 200 eV energy Ar and Xe ions. It is shown that the factors of reflection of Ar and Xe ions from copper clusters differ from one another insignificantly, though the energy of the reflected Xe ions is essentially lower than that of Ar ions. The values of the factor of cluster sputtering by Xe ions are higher in contrast to sputtering by Ar ions. One identified two mechanisms of cluster sputtering resulting in the maximum of sputtering intensity at the polar angles near the normal one, and in periodicity of maximums within the azimuth distributions of sputtering intensity with 60 deg period [ru

  3. Detailed calculation of low-energy positron scattering by the hydrogen molecular ion

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Carr, J.M.; Franklin, C.P.

    1996-01-01

    Detailed calculations are made using the Kohn method of positron scattering by the hydrogen molecular ion below the positronium formation threshold at 9.45 eV. Phase shifts from the two-centre Coulomb value are obtained for the lowest partial wave of Σ g + symmetry using a very flexible trial function containing a large number of short-range correlation functions. The convergence of the results with respect to both the linear and non-linear parameters is explored. (author)

  4. Neon Abundances from a Spitzer/IRS Survey of Wolf-Rayet Stars

    NARCIS (Netherlands)

    Ignace, R.; Cassinelli, J.P.; Tracy, G.; Churchwell, E.B.; Lamers, H.J.G.L.M.

    2007-01-01

    We report on neon abundances derived from Spitzer high resolution spectral data of eight Wolf-Rayet (WR) stars using the forbidden line of [Ne III] 15.56 μm. Our targets include four WN stars of subtypes 4-7, and four WC stars of subtypes 4-7. We derive ion fraction abundances γ of Ne2+ for the

  5. Recoil ion spectroscopy with heavy ions

    International Nuclear Information System (INIS)

    Beyer, H.F.; Mann, R.

    1984-01-01

    This chapter examines the production of very high charge state ions in single ion-atom collisions. Topics considered include some aspects of highly ionized atoms, experimental approaches, the production of highly charged target ions (monoatomic targets, recoil energy distribution, molecular fragmentation, outer-shell rearrangement, lifetime measurements, a comparison of projectile-, target-, and plasma-ion stripping), and secondary collision experiments (selective electron capture, potential applications). The heavy-ion beams for the described experiments were provided by accelerators such as tandem Van de Graaff facility and the UNILAC

  6. Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study

    Science.gov (United States)

    Weyman, Alexander; Bier, Markus; Holm, Christian; Smiatek, Jens

    2018-05-01

    We study generic properties of poly(ionic liquid)s (PILs) via coarse-grained molecular dynamics simulations in bulk solution and under confinement. The influence of different side chain lengths on the spatial properties of the PIL systems and on the ionic transport mechanism is investigated in detail. Our results reveal the formation of apolar and polar nanodomains with increasing side chain length in good agreement with previous results for molecular ionic liquids. The ion transport numbers are unaffected by the occurrence of these domains, and the corresponding values highlight the potential role of PILs as single-ion conductors in electrochemical devices. In contrast to bulk behavior, a pronounced formation of ion conductivity channels in confined systems is initiated in close vicinity to the boundaries. We observe higher ion conductivities in these channels for increasing PIL side chain lengths in comparison with bulk values and provide an explanation for this effect. The appearance of these domains points to an improved application of PILs in modern polymer electrolyte batteries.

  7. An energy-filtering device coupled to a quadrupole mass spectrometer for soft-landing molecular ions on surfaces with controlled energy

    Energy Technology Data Exchange (ETDEWEB)

    Bodin, A.; Laloo, R.; Abeilhou, P.; Guiraud, L.; Gauthier, S.; Martrou, D. [Nanosciences Group, CEMES, CNRS UPR 8011 and University Toulouse III - Paul Sabatier, 29 rue Jeanne Marvig, BP94347, F-31055 Toulouse Cedex 4 (France)

    2013-09-15

    We have developed an energy-filtering device coupled to a quadrupole mass spectrometer to deposit ionized molecules on surfaces with controlled energy in ultra high vacuum environment. Extensive numerical simulations as well as direct measurements show that the ion beam flying out of a quadrupole exhibits a high-energy tail decreasing slowly up to several hundred eV. This energy distribution renders impossible any direct soft-landing deposition of molecular ions. To remove this high-energy tail by energy filtering, a 127° electrostatic sector and a specific triplet lenses were designed and added after the last quadrupole of a triple quadrupole mass spectrometer. The results obtained with this energy-filtering device show clearly the elimination of the high-energy tail. The ion beam that impinges on the sample surface satisfies now the soft-landing criterion for molecular ions, opening new research opportunities in the numerous scientific domains involving charges adsorbed on insulating surfaces.

  8. Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

    International Nuclear Information System (INIS)

    Remsungnen, T.

    2002-11-01

    Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

  9. Silicene for Na-ion battery applications

    KAUST Repository

    Zhu, Jiajie; Schwingenschlö gl, Udo

    2016-01-01

    Na-ion batteries are promising candidates to replace Li-ion batteries in large scale applications because of the advantages in natural abundance and cost of Na. Silicene has potential as the anode in Li-ion batteries but so far has not received

  10. Direct determination of recoil ion detection efficiency for coincidence time-of-flight studies of molecular fragmentation

    International Nuclear Information System (INIS)

    Ben-Itzhak, I.; Carnes, K.D.; Ginther, S.G.; Johnson, D.T.; Norris, P.J.; Weaver, O.L.

    1993-01-01

    Molecular fragmentation of diatomic and small polyatomic molecules caused by fast ion impact has been studied. The evaluation of the cross sections of the different fragmentation channels depends strongly on the recoil ion detection efficiency, ε r (single ions proportional to ε r , and ion pairs to ε 2 r , etc.). A method is suggested for the direct determination of this detection efficiency. This method is based on the fact that fast H + + CH 4 collisions produce C 2+ fragments only in coincidence with H + and H + 2 fragments, that is, there is a negligible number of C 2+ singles, if any. The measured yield of C 2+ singles is therefore due to events in which the H + m of the H + m + C 2+ ion pair was not detected and thus is proportional to 1 - ε r . Methane fragmentation caused by 1 MeV proton impact is used to evaluate directly the recoil ion detection efficiency and to demonstrate the method of deriving the cross sections of all breakup channels. (orig.)

  11. Monte Carlo simulations of silicon sputtering by argon ions and an approach for comparison with molecular dynamic results

    Energy Technology Data Exchange (ETDEWEB)

    Feder, Rene; Frost, Frank; Mayr, Stefan G.; Neumann, Horst; Bundesmann, Carsten [Leibniz-Institut fuer Oberflaechenmodifizierung e.V., Leipzig (Germany)

    2012-07-01

    Ion beam sputter processes deliver some intrinsic features influencing the growing film properties. Utilisation of these features needs to know how primary ion properties and geometrical process conditions influence the energy and spatial distribution of the sputtered and scattered particles. Beside complex experiments simulations are helpful to explain the correlation between primary parameters and thin film properties. The paper presents first results of two simulation codes with completely different approaches: Monte Carlo (MC) calculations with help of the well known TRIM.SP code and Molecular Dynamics calculations with an in-house developed code. First results of both simulation principles are compared for Argon ion bombardment on a Silicon target. Furthermore, a special experimental setup is outlined for validation of modelling. The setup allows the variation of ion beam parameters (ion species, ion energy, ion incidence angle on the target) and the measurement of the properties of sputtered and scattered particles.

  12. Simultaneous ion and neutral evaporation in aqueous nanodrops: experiment, theory, and molecular dynamics simulations.

    Science.gov (United States)

    Higashi, Hidenori; Tokumi, Takuya; Hogan, Christopher J; Suda, Hiroshi; Seto, Takafumi; Otani, Yoshio

    2015-06-28

    We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na(+) and 60 Cl(-) ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na(+) and 60 Cl(-) ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed.

  13. Rare earth element abundances in presolar SiC

    Science.gov (United States)

    Ireland, T. R.; Ávila, J. N.; Lugaro, M.; Cristallo, S.; Holden, P.; Lanc, P.; Nittler, L.; Alexander, C. M. O'D.; Gyngard, F.; Amari, S.

    2018-01-01

    Individual isotope abundances of Ba, lanthanides of the rare earth element (REE) group, and Hf have been determined in bulk samples of fine-grained silicon carbide (SiC) from the Murchison CM2 chondrite. The analytical protocol involved secondary ion mass spectrometry with combined high mass resolution and energy filtering to exclude REE oxide isobars and Si-C-O clusters from the peaks of interest. Relative sensitivity factors were determined through analysis of NIST SRM reference glasses (610 and 612) as well as a trace-element enriched SiC ceramic. When normalised to chondrite abundances, the presolar SiC REE pattern shows significant deficits at Eu and Yb, which are the most volatile of the REE. The pattern is very similar to that observed for Group III refractory inclusions. The SiC abundances were also normalised to s-process model predictions for the envelope compositions of low-mass (1.5-3 M⊙) AGB stars with close-to-solar metallicities (Z = 0.014 and 0.02). The overall trace element abundances (excluding Eu and Yb) appear consistent with the predicted s-process patterns. The depletions of Eu and Yb suggest that these elements remained in the gas phase during the condensation of SiC. The lack of depletion in some other moderately refractory elements (like Ba), and the presence of volatile elements (e.g. Xe) indicates that these elements were incorporated into SiC by other mechanisms, most likely ion implantation.

  14. Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

    Science.gov (United States)

    Rillo, Giovanni; Morales, Miguel A.; Ceperley, David M.; Pierleoni, Carlo

    2018-03-01

    We performed simulations for solid molecular hydrogen at high pressures (250 GPa ≤ P ≤ 500 GPa) along two isotherms at T = 200 K (phase III) and at T = 414 K (phase IV). At T = 200 K, we considered likely candidates for phase III, the C2c and Cmca12 structures, while at T = 414 K in phase IV, we studied the Pc48 structure. We employed both Coupled Electron-Ion Monte Carlo (CEIMC) and Path Integral Molecular Dynamics (PIMD). The latter is based on Density Functional Theory (DFT) with the van der Waals approximation (vdW-DF). The comparison between the two methods allows us to address the question of the accuracy of the exchange-correlation approximation of DFT for thermal and quantum protons without recurring to perturbation theories. In general, we find that atomic and molecular fluctuations in PIMD are larger than in CEIMC which suggests that the potential energy surface from vdW-DF is less structured than the one from quantum Monte Carlo. We find qualitatively different behaviors for systems prepared in the C2c structure for increasing pressure. Within PIMD, the C2c structure is dynamically partially stable for P ≤ 250 GPa only: it retains the symmetry of the molecular centers but not the molecular orientation; at intermediate pressures, it develops layered structures like Pbcn or Ibam and transforms to the metallic Cmca-4 structure at P ≥ 450 GPa. Instead, within CEIMC, the C2c structure is found to be dynamically stable at least up to 450 GPa; at increasing pressure, the molecular bond length increases and the nuclear correlation decreases. For the other two structures, the two methods are in qualitative agreement although quantitative differences remain. We discuss various structural properties and the electrical conductivity. We find that these structures become conducting around 350 GPa but the metallic Drude-like behavior is reached only at around 500 GPa, consistent with recent experimental claims.

  15. Identification and imaging of modern paints using Secondary Ion Mass Spectrometry with MeV ions

    DEFF Research Database (Denmark)

    Bogdanović Radović, Iva; Siketić, Zdravko; Jembrih-Simbürger, Dubravka

    2017-01-01

    Secondary Ion Mass Spectrometry using MeV ion excitation was applied to analyse modern paint materials containing synthetic organic pigments and binders. It was demonstrated that synthetic organic pigments and binder components with molecular masses in the m/z range from 1 to 1200 could be identi......Secondary Ion Mass Spectrometry using MeV ion excitation was applied to analyse modern paint materials containing synthetic organic pigments and binders. It was demonstrated that synthetic organic pigments and binder components with molecular masses in the m/z range from 1 to 1200 could...... be identified in different paint samples with a high efficiency and in a single measurement. Different ways of mounting of mostly insulating paint samples were tested prior to the analysis in order to achieve the highest possible yield of pigment main molecular ions. As Time-of-Flight mass spectrometer for Me......V Secondary Ion Mass Spectrometry is attached to the heavy ion microprobe, molecular imaging on cross-sections of small paint fragments was performed using focused ions. Due to the fact that molecules are extracted from the uppermost layer of the sample and to avoid surface contamination, the paint samples...

  16. A theoretical approach to sputtering due to molecular ion bombardment, 1

    International Nuclear Information System (INIS)

    Karashima, Shosuke; Ootoshi, Tsukuru; Kamiyama, Masahide; Kim, Pil-Hyon; Namba, Susumu.

    1981-01-01

    A shock wave model is proposed to explain theoretically the non-linear effects in sputtering phenomena by molecular ion bombardments. In this theory the sputtering processes are separated into two parts; one is due to linear effects and another is due to non-linear effects. The treatment of the linear parts is based on the statistical model by Schwarz and Helms concerning a broad range of atomic collision cascades. The non-linear parts are treated by the model of shock wave due to overlapping cascades, and useful equations to calculate the sputtering yields and the dynamical quantities in the system are derived. (author)

  17. Electron, ion and atomic beams interaction with solid high-molecular dielectrics

    Energy Technology Data Exchange (ETDEWEB)

    Milyavskij, V V; Skvortsov, V A [Russian Academy of Sciences, Moscow (Russian Federation). High Energy Density Research Center

    1997-12-31

    A mathematical model was constructed and numerical investigation performed of the interaction between intense electron, ion and atomic beams and solid high-molecular dielectrics under various boundary conditions. The model is based on equations of the mechanics of continuum, electrodynamics and kinetics, describing the accumulation and relaxation of space charge and shock-wave processes, as well as the evolution of electric field in the sample. A semi-empirical procedure is proposed for the calculation of energy deposition by electron beam in a target in the presence of a non-uniform electric field. (author). 4 figs., 2 refs.

  18. Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles

    International Nuclear Information System (INIS)

    Uzun, Lokman; Uzek, Recep; Şenel, Serap; Say, Ridvan; Denizli, Adil

    2013-01-01

    In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Highlights: • Lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles • Direct incorporation of the fluorescent complex into polymeric backbone. • Imprinting by assistance of cupric ion coordination into nanoparticles • Evaluation of the chiral biorecognition ability of nanoparticles • Simultaneous selective separation and fluorescent monitoring

  19. Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Uzun, Lokman, E-mail: lokman@hacettepe.edu.tr [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey); Uzek, Recep; Şenel, Serap [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey); Say, Ridvan [Anadolu University, Department of Chemistry, 26470, Eskisehir (Turkey); Denizli, Adil [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey)

    2013-08-01

    In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Highlights: • Lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles • Direct incorporation of the fluorescent complex into polymeric backbone. • Imprinting by assistance of cupric ion coordination into nanoparticles • Evaluation of the chiral biorecognition ability of nanoparticles • Simultaneous selective separation and fluorescent monitoring.

  20. AMS of heavy elements with an ECR ion source and the ATLAS linear accelerator

    CERN Document Server

    Paul, M; Ahmad, I; Borasi, F; Caggiano, J; Davids, C N; Greene, J P; Harss, B; Heinz, A; Henderson, D J; Henning, W F; Jiang, C L; Pardo, R C; Rehm, K E; Rejoub, R; Seweryniak, D; Sonzogni, A; Uusitalo, J; Vondrasek, R C

    2000-01-01

    Detection of heavy elements by accelerator mass spectrometry with the electron cyclotron resonance ion source, Argonne linear accelerator and fragment mass analyzer (ECRIS-ATLAS-FMA) system has been developed. The use of the ECR-ATLAS system for AMS of heavy elements has two interesting features: (i) the efficient production of high-charge state ions in the ECR source ensures the elimination of molecular ions at the source stage, a highly attractive feature for any mass-spectrometric use not exploited so far; (ii) the linear acceleration based on velocity matching and the beam transport system act as a powerful mass filter for background suppression. We have shown that our system reaches an abundance sensitivity of 1x10 sup - sup 1 sup 4 for Pb isotopes. The sup 2 sup 3 sup 6 U detection sensitivity is sup 2 sup 3 sup 6 U/U > or approx. 1x10 sup - sup 1 sup 2 , limited mainly by the ion source output.

  1. Molecular dynamics study of the vaporization of an ionic drop

    Science.gov (United States)

    Galamba, N.

    2010-09-01

    The melting of a microcrystal in vacuum and subsequent vaporization of a drop of NaCl were studied through molecular dynamics simulations with the Born-Mayer-Huggins-Tosi-Fumi rigid-ion effective potential. The vaporization was studied for a single isochor at increasing temperatures until the drop completely vaporized, and gaseous NaCl formed. Examination of the vapor composition shows that the vapor of the ionic drop and gaseous NaCl are composed of neutral species, the most abundant of which, ranging from simple NaCl monomers (ion pairs) to nonlinear polymers, (NanCln)n=2-4. The enthalpies of sublimation, vaporization, and dissociation of the different vapor species are found to be in reasonable agreement with available experimental data. The decrease of the enthalpy of vaporization of the vapor species, with the radius of the drop decrease, accounts for a larger fraction of trimers and tetramers than that inferred from experiments. Further, the rhombic dimer is significantly more abundant than its linear isomer although the latter increases with the temperature. The present results suggest that both trimers and linear dimers may be important to explain the vapor pressure of molten NaCl at temperatures above 1500 K.

  2. First simultaneous detection of terrestrial ionospheric molecular ions in the Earth's inner magnetosphere and at the Moon

    Science.gov (United States)

    Dandouras, I.; Poppe, A. R.; Fillingim, M. O.; Kistler, L. M.; Mouikis, C. G.; Rème, H.

    2017-09-01

    First coordinated observation of escaping heavy molecular ions in the Earth's inner magnetosphere and at the Moon. Quantifying the underlying escape mechanisms is important in order to understand the long-term (billion years scale) evolution of the atmospheric composition, and in particular the evolution of the N/O ratio, which is essential for habitability. Terrestrial heavy ions, transported to the Moon, suggest also that the Earth's atmosphere of billions of years ago may be preserved on the present-day lunar regolith.

  3. Graphene defects induced by ion beam

    Science.gov (United States)

    Gawlik, Grzegorz; Ciepielewski, Paweł; Baranowski, Jacek; Jagielski, Jacek

    2017-10-01

    The CVD graphene deposited on the glass substrate was bombarded by molecular carbon ions C3+ C6+ hydrocarbon ions C3H4+ and atomic ions He+, C+, N+, Ar+, Kr+ Yb+. Size and density of ion induced defects were estimated from evolution of relative intensities of Raman lines D (∼1350 1/cm), G (∼1600 1/cm), and D‧ (∼1620 1/cm) with ion fluence. The efficiency of defect generation by atomic ions depend on ion mass and energy similarly as vacancy generation directly by ion predicted by SRIM simulations. However, efficiency of defect generation in graphene by molecular carbon ions is essentially higher than summarized efficiency of similar group of separate atomic carbon ions of the same energy that each carbon ion in a cluster. The evolution of the D/D‧ ratio of Raman lines intensities with ion fluence was observed. This effect may indicate evolution of defect nature from sp3-like at low fluence to a vacancy-like at high fluence. Observed ion graphene interactions suggest that the molecular ion interacts with graphene as single integrated object and should not be considered as a group of atomic ions with partial energy.

  4. Energy landscapes for mobile ions in ion conducting solids

    Indian Academy of Sciences (India)

    molecular dynamics (MD) simulations yields quantitative predictions of the ion transport characteristics. As ... Solid electrolytes; bond valence analysis; ion transport in glasses. 1. .... clusters are considered to contribute only to a.c. conduc-.

  5. The rotation of NO3− as a probe of molecular ion - water interactions

    Directory of Open Access Journals (Sweden)

    Ogden T.

    2013-03-01

    Full Text Available The hydration dynamics of aqueous nitrate, NO3−(aq, is studied by 2D-IR spectroscopy, UV-IR- and UV-UV transient absorption spectroscopy. The experimental results are compared to Car-Parinello molecular dynamics (MD simulations. The 2D-IR measurements and MD simulations of the non-degenerate asymmetric stretch vibrations of nitrate reveal an intermodal energy exchange occurring on a 0.2 ps time scale related to hydrogen bond fluctuations. The transient absorption measurements find that the nitrate ions rotate in 2 ps. The MD simulations indicate that the ion rotation is associated with the formation of new hydrogen bonds. The 2 ps rotation time thus indicates that the hydration shell of aqueous nitrate is rather labile.

  6. "Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts.

    Science.gov (United States)

    Verkhoturov, Stanislav V; Gołuński, Mikołaj; Verkhoturov, Dmitriy S; Geng, Sheng; Postawa, Zbigniew; Schweikert, Emile A

    2018-04-14

    We present the data on ejection of molecules and emission of molecular ions caused by single impacts of 50 keV C 60 2+ on a molecular layer of deuterated phenylalanine (D8Phe) deposited on free standing, 2-layer graphene. The projectile impacts on the graphene side stimulate the abundant ejection of intact molecules and the emission of molecular ions in the transmission direction. To gain insight into the mechanism of ejection, Molecular Dynamic simulations were performed. It was found that the projectile penetrates the thin layer of graphene, partially depositing the projectile's kinetic energy, and molecules are ejected from the hot area around the hole that is made by the projectile. The yield, Y, of negative ions of deprotonated phenylalanine, (D8Phe-H) - , emitted in the transmission direction is 0.1 ions per projectile impact. To characterize the ejection and ionization of molecules, we have performed the experiments on emission of (D8Phe-H) - from the surface of bulk D8Phe (Y = 0.13) and from the single molecular layer of D8Phe deposited on bulk pyrolytic graphite (Y = 0.15). We show that, despite the similar yields of molecular ions, the scenario of the energy deposition and ejection of molecules is different for the case of graphene due to the confined volume of projectile-analyte interaction. The projectile impact on the graphene-D8Phe sample stimulates the collective radial movement of analyte atoms, which compresses the D8Phe layer radially from the hole. At the same time, this compression bends and stretches the graphene membrane around the hole thus accumulating potential energy. The accumulated potential energy is transformed into the kinetic energy of correlated movement upward for membrane atoms, thus the membrane acts as a trampoline for the molecules. The ejected molecules are effectively ionized; the ionization probability is ∼30× higher compared to that obtained for the bulk D8Phe target. The proposed mechanism of ionization involves

  7. "Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts

    Science.gov (United States)

    Verkhoturov, Stanislav V.; Gołuński, Mikołaj; Verkhoturov, Dmitriy S.; Geng, Sheng; Postawa, Zbigniew; Schweikert, Emile A.

    2018-04-01

    We present the data on ejection of molecules and emission of molecular ions caused by single impacts of 50 keV C602+ on a molecular layer of deuterated phenylalanine (D8Phe) deposited on free standing, 2-layer graphene. The projectile impacts on the graphene side stimulate the abundant ejection of intact molecules and the emission of molecular ions in the transmission direction. To gain insight into the mechanism of ejection, Molecular Dynamic simulations were performed. It was found that the projectile penetrates the thin layer of graphene, partially depositing the projectile's kinetic energy, and molecules are ejected from the hot area around the hole that is made by the projectile. The yield, Y, of negative ions of deprotonated phenylalanine, (D8Phe-H)-, emitted in the transmission direction is 0.1 ions per projectile impact. To characterize the ejection and ionization of molecules, we have performed the experiments on emission of (D8Phe-H)- from the surface of bulk D8Phe (Y = 0.13) and from the single molecular layer of D8Phe deposited on bulk pyrolytic graphite (Y = 0.15). We show that, despite the similar yields of molecular ions, the scenario of the energy deposition and ejection of molecules is different for the case of graphene due to the confined volume of projectile-analyte interaction. The projectile impact on the graphene-D8Phe sample stimulates the collective radial movement of analyte atoms, which compresses the D8Phe layer radially from the hole. At the same time, this compression bends and stretches the graphene membrane around the hole thus accumulating potential energy. The accumulated potential energy is transformed into the kinetic energy of correlated movement upward for membrane atoms, thus the membrane acts as a trampoline for the molecules. The ejected molecules are effectively ionized; the ionization probability is ˜30× higher compared to that obtained for the bulk D8Phe target. The proposed mechanism of ionization involves tunneling of

  8. Abundances, Ionization States, Temperatures, and FIP in Solar Energetic Particles

    Science.gov (United States)

    Reames, Donald V.

    2018-04-01

    The relative abundances of chemical elements and isotopes have been our most effective tool in identifying and understanding the physical processes that control populations of energetic particles. The early surprise in solar energetic particles (SEPs) was 1000-fold enhancements in {}3He/{}4He from resonant wave-particle interactions in the small "impulsive" SEP events that emit electron beams that produce type III radio bursts. Further studies found enhancements in Fe/O, then extreme enhancements in element abundances that increase with mass-to-charge ratio A/Q, rising by a factor of 1000 from He to Au or Pb arising in magnetic reconnection regions on open field lines in solar jets. In contrast, in the largest SEP events, the "gradual" events, acceleration occurs at shock waves driven out from the Sun by fast, wide coronal mass ejections (CMEs). Averaging many events provides a measure of solar coronal abundances, but A/Q-dependent scattering during transport causes variations with time; thus if Fe scatters less than O, Fe/O is enhanced early and depleted later. To complicate matters, shock waves often reaccelerate impulsive suprathermal ions left over or trapped above active regions that have spawned many impulsive events. Direct measurements of ionization states Q show coronal temperatures of 1-2 MK for most gradual events, but impulsive events often show stripping by matter traversal after acceleration. Direct measurements of Q are difficult and often unavailable. Since both impulsive and gradual SEP events have abundance enhancements that vary as powers of A/Q, we can use abundances to deduce the probable Q-values and the source plasma temperatures during acceleration, ≈3 MK for impulsive SEPs. This new technique also allows multiple spacecraft to measure temperature variations across the face of a shock wave, measurements otherwise unavailable and provides a new understanding of abundance variations in the element He. Comparing coronal abundances from SEPs

  9. Anomalies in the equilibrium and nonequilibrium properties of correlated ions in complex molecular environments

    Science.gov (United States)

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2017-11-01

    Emergent statistical attributes, and therefore the equations of state, of an assembly of interacting charge carriers embedded within a complex molecular environment frequently exhibit a variety of anomalies, particularly in the high-density (equivalently, the concentration) regime, which are not well understood, because they do not fall under the low-concentration phenomenologies of Debye-Hückel-Onsager and Poisson-Nernst-Planck, including their variants. To go beyond, we here use physical concepts and mathematical tools from quantum scattering theory, transport theory with the Stosszahlansatz of Boltzmann, and classical electrodynamics (Lorentz gauge) and obtain analytical expressions both for the average and the frequency-wave vector-dependent longitudinal and transverse current densities, diffusion coefficient, and the charge density, and therefore the analytical expressions for (a) the chemical potential, activity coefficient, and the equivalent conductivity for strong electrolytes and (b) the current-voltage characteristics for ion-transport processes in complex molecular environments. Using a method analogous to the notion of Debye length and thence the electrical double layer, we here identify a pair of characteristic length scales (longitudinal and the transverse), which, being wave vector and frequency dependent, manifestly exhibit nontrivial fluctuations in space-time. As a unifying theme, we advance a quantity (inverse length dimension), gscat(a ), which embodies all dynamical interactions, through various quantum scattering lengths, relevant to molecular species a, and the analytical behavior which helps us to rationalize the properties of strong electrolytes, including anomalies, in all concentration regimes. As an example, the behavior of gscat(a ) in the high-concentration regime explains the anomalous increase of the Debye length with concentration, as seen in a recent experiment on electrolyte solutions. We also put forth an extension of the

  10. New approach for the electronic energies of the hydrogen molecular ion

    International Nuclear Information System (INIS)

    Scott, Tony C.; Aubert-Frecon, Monique; Grotendorst, Johannes

    2006-01-01

    Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H 2 + , namely the one-electron two-fixed-center problem. These are given for the homonuclear case for the countable infinity of discrete states when the magnetic quantum number m is zero, i.e., for 2 Σ + states. In this case, these solutions are the roots of a set of two coupled three-term recurrence relations. The eigensolutions are obtained from an application of experimental mathematics using Computer Algebra as its principal tool and are vindicated by numerical and algebraic demonstrations. Finally, the mathematical nature of the eigenenergies is identified

  11. A data-driven approach for retrieving temperatures and abundances in brown dwarf atmospheres

    OpenAIRE

    Line, MR; Fortney, JJ; Marley, MS; Sorahana, S

    2014-01-01

    © 2014. The American Astronomical Society. All rights reserved. Brown dwarf spectra contain a wealth of information about their molecular abundances, temperature structure, and gravity. We present a new data driven retrieval approach, previously used in planetary atmosphere studies, to extract the molecular abundances and temperature structure from brown dwarf spectra. The approach makes few a priori physical assumptions about the state of the atmosphere. The feasibility of the approach is fi...

  12. An ICR study of ion-molecule reactions of PH(n)+ ions. [of importance to interstellar chemistry, using ion cyclotron resonance techniques

    Science.gov (United States)

    Thorne, L. R.; Anicich, V. G.; Huntress, W. T.

    1983-01-01

    The reactions of PH(n)+ ions (n = 0-3) were examined with a number of neutrals using ion-cyclotron-resonance techniques. The reactions examined have significance for the distribution of phosphorus in interstellar molecules. The results indicate that interstellar molecules containing the P-O bond are likely to be more abundant than those containing the P-H bond.

  13. Predissociation of high-lying Rydberg states of molecular iodine via ion-pair states

    Energy Technology Data Exchange (ETDEWEB)

    Bogomolov, Alexandr S. [Institute of Chemical Kinetics and Combustion, Institutskaya Str. 3, Novosibirsk 630090 (Russian Federation); Grüner, Barbara; Mudrich, Marcel [Physikalisches Institut, Universität Freiburg, D-79104 Freiburg (Germany); Kochubei, Sergei A. [Institute of Semiconductor Physics, ac. Lavrent' yev ave., 13, Novosibirsk 630090 (Russian Federation); Baklanov, Alexey V. [Institute of Chemical Kinetics and Combustion, Institutskaya Str. 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2, Novosibirsk 630090 (Russian Federation)

    2014-03-28

    Velocity map imaging of the photofragments arising from two-photon photoexcitation of molecular iodine in the energy range 73 500–74 500 cm{sup −1} covering the bands of high-lying gerade Rydberg states [{sup 2}Π{sub 1/2}]{sub c}6d;0{sub g}{sup +} and [{sup 2}Π{sub 1/2}]{sub c}6d;2{sub g} has been applied. The ion signal was dominated by the atomic fragment ion I{sup +}. Up to 5 dissociation channels yielding I{sup +} ions with different kinetic energies were observed when the I{sub 2} molecule was excited within discrete peaks of Rydberg states and their satellites in this region. One of these channels gives rise to images of I{sup +} and I{sup −} ions with equal kinetic energy indicating predissociation of I{sub 2} via ion-pair states. The contribution of this channel was up to about 50% of the total I{sup +} signal. The four other channels correspond to predissociation via lower lying Rydberg states giving rise to excited iodine atoms providing I{sup +} ions by subsequent one-photon ionization by the same laser pulse. The ratio of these channels varied from peak to peak in the spectrum but their total ionic signal was always much higher than the signal of (2 + 1) resonance enhanced multi-photon ionization of I{sub 2}, which was previously considered to be the origin of ionic signal in this spectral range. The first-tier E0{sub g}{sup +} and D{sup ′}2{sub g} ion-pair states are concluded to be responsible for predissociation of Rydberg states [{sup 2}Π{sub 1/2}]{sub c}6d;0{sub g}{sup +} and [{sup 2}Π{sub 1/2}]{sub c}6d;2{sub g}, respectively. Further predissociation of these ion-pair states via lower lying Rydberg states gives rise to excited I(5s{sup 2}5p{sup 4}6s{sup 1}) atoms responsible for major part of ion signal. The isotropic angular distribution of the photofragment recoil directions observed for all channels indicates that the studied Rydberg states are long-lived compared with the rotational period of the I{sub 2} molecule.

  14. Molecular mechanisms of aluminium ions neurotoxicity in brain cells of fish from various pelagic areas

    Directory of Open Access Journals (Sweden)

    E. V. Sukharenko

    2017-07-01

    Full Text Available Neurotoxic effects of aluminum chloride in higher than usual environment concentration (10 mg/L were studied in brains of fishes from various pelagic areas, especially in sunfish (Lepomis macrochirus Rafinesque, 1819, roach (Rutilus rutilus Linnaeus, 1758, crucian carp (Carasius carasius Linnaeus, 1758, goby (Neogobius fluviatilis Pallas, 1811. The intensity of oxidative stress and the content of both cytoskeleton protein GFAP and cytosol Ca-binding protein S100β were determined. The differences in oxidative stress data were observed in the liver and brain of fish during 45 days of treatment with aluminum chloride. The data indicated that in the modeling of aluminum intoxication in mature adult fishes the level of oxidative stress was noticeably higher in the brain than in the liver. This index was lower by1.5–2.0 times on average in the liver cells than in the brain. The obtained data evidently demonstrate high sensitivity to aluminum ions in neural tissue cells of fish from various pelagic areas. Chronic intoxication with aluminum ions induced intense astrogliosis in the fish brain. Astrogliosis was determined as result of overexpression of both cytoskeleton and cytosole markers of astrocytes – GFAP and protein S100β (on 75–112% and 67–105% accordingly. Moreover, it was shown that the neurotixic effect of aluminum ions is closely related to metabolism of astroglial intermediate filaments. The results of western blotting showed a considerable increase in the content of the lysis protein products of GFAP with a range of molecular weight from 40–49 kDa. A similar metabolic disturbance was determined for the upregulation protein S100β expression and particularly in the increase in the content of polypeptide fragments of this protein with molecular weight 24–37 kDa. Thus, the obtained results allow one to presume that aluminum ions activate in the fish brain intracellular proteases which have a capacity to destroy the proteins of

  15. ORIGIN OF MOLECULAR OXYGEN IN COMET 67P/CHURYUMOV–GERASIMENKO

    Energy Technology Data Exchange (ETDEWEB)

    Mousis, O.; Ronnet, T.; Brugger, B.; Vernazza, P. [Aix Marseille Université, CNRS, LAM (Laboratoire d’Astrophysique de Marseille) UMR 7326, F-13388, Marseille (France); Ozgurel, O.; Pauzat, F.; Ellinger, Y.; Markovits, A. [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ. Paris 06, CNRS UMR 7616, F-75252 Paris CEDEX 05 (France); Maggiolo, R. [Royal Institute for Space Aeronomy, 3 Avenue Circulaire, Brussels (Belgium); Wurz, P.; Altwegg, K.; Bieler, A.; Rubin, M. [Physikalisches Institut, University of Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland); Lunine, J. I. [Department of Astronomy and Carl Sagan Institute, Space Sciences Building Cornell University, Ithaca, NY 14853 (United States); Luspay-Kuti, A.; Mandt, K. E., E-mail: olivier.mousis@lam.fr [Department of Space Research, Southwest Research Institute, 6220 Culebra Rd., San Antonio, TX 78228 (United States)

    2016-06-01

    Molecular oxygen has been detected in the coma of comet 67P/Churyumov–Gerasimenko with abundances in the 1%–10% range by the Rosetta Orbiter Spectrometer for Ion and Neutral Analysis-Double Focusing Mass Spectrometer instrument on board the Rosetta spacecraft. Here we find that the radiolysis of icy grains in low-density environments such as the presolar cloud may induce the production of large amounts of molecular oxygen. We also show that molecular oxygen can be efficiently trapped in clathrates formed in the protosolar nebula (PSN), and that its incorporation as crystalline ice is highly implausible, because this would imply much larger abundances of Ar and N{sub 2} than those observed in the coma. Assuming that radiolysis has been the only O{sub 2} production mechanism at work, we conclude that the formation of comet 67P/Churyumov–Gerasimenko is possible in a dense and early PSN in the framework of two extreme scenarios: (1) agglomeration from pristine amorphous icy grains/particles formed in ISM and (2) agglomeration from clathrates that formed during the disk’s cooling. The former scenario is found consistent with the strong correlation between O{sub 2} and H{sub 2}O observed in comet 67P/Churyumov-Gerasimenko’s coma while the latter scenario requires that clathrates formed from ISM icy grains that crystallized when entering the PSN.

  16. ORIGIN OF MOLECULAR OXYGEN IN COMET 67P/CHURYUMOV–GERASIMENKO

    International Nuclear Information System (INIS)

    Mousis, O.; Ronnet, T.; Brugger, B.; Vernazza, P.; Ozgurel, O.; Pauzat, F.; Ellinger, Y.; Markovits, A.; Maggiolo, R.; Wurz, P.; Altwegg, K.; Bieler, A.; Rubin, M.; Lunine, J. I.; Luspay-Kuti, A.; Mandt, K. E.

    2016-01-01

    Molecular oxygen has been detected in the coma of comet 67P/Churyumov–Gerasimenko with abundances in the 1%–10% range by the Rosetta Orbiter Spectrometer for Ion and Neutral Analysis-Double Focusing Mass Spectrometer instrument on board the Rosetta spacecraft. Here we find that the radiolysis of icy grains in low-density environments such as the presolar cloud may induce the production of large amounts of molecular oxygen. We also show that molecular oxygen can be efficiently trapped in clathrates formed in the protosolar nebula (PSN), and that its incorporation as crystalline ice is highly implausible, because this would imply much larger abundances of Ar and N_2 than those observed in the coma. Assuming that radiolysis has been the only O_2 production mechanism at work, we conclude that the formation of comet 67P/Churyumov–Gerasimenko is possible in a dense and early PSN in the framework of two extreme scenarios: (1) agglomeration from pristine amorphous icy grains/particles formed in ISM and (2) agglomeration from clathrates that formed during the disk’s cooling. The former scenario is found consistent with the strong correlation between O_2 and H_2O observed in comet 67P/Churyumov-Gerasimenko’s coma while the latter scenario requires that clathrates formed from ISM icy grains that crystallized when entering the PSN.

  17. Ion-beam doping of GaAs with low-energy (100 eV) C + using combined ion-beam and molecular-beam epitaxy

    Science.gov (United States)

    Iida, Tsutomu; Makita, Yunosuke; Kimura, Shinji; Winter, Stefan; Yamada, Akimasa; Fons, Paul; Uekusa, Shin-ichiro

    1995-01-01

    A combined ion-beam and molecular-beam-epitaxy (CIBMBE) system has been developed. This system consists of an ion implanter capable of producing ions in the energy range of 30 eV-30 keV and conventional solid-source MBE. As a successful application of CIBMBE, low-energy (100 eV) carbon ion (C+) irradiation during MBE growth of GaAs was carried out at substrate temperatures Tg between 500 and 590 °C. C+-doped layers were characterized by low-temperature (2 K) photoluminescence (PL), Raman scattering, and van der Pauw measurements. PL spectra of undoped GaAs grown by CIBMBE revealed that unintentional impurity incorporation into the epilayer is extremely small and precise doping effects are observable. CAs acceptor-related emissions such as ``g,'' [g-g], and [g-g]β are observed and their spectra are significantly changed with increasing C+ beam current density Ic. PL measurements showed that C atoms were efficiently incorporated during MBE growth by CIBMBE and were optically well activated as an acceptor in the as-grown condition even for Tg as low as 500 °C. Raman measurement showed negligible lattice damage of the epilayer bombarded with 100 eV C+ with no subsequent heat treatment. These results indicate that contamination- and damage-free impurity doping without postgrowth annealing can be achieved by the CIBMBE method.

  18. Ion-beam doping of GaAs with low-energy (100 eV) C(+) using combined ion-beam and molecular-beam epitaxy

    Science.gov (United States)

    Lida, Tsutomu; Makita, Yunosuke; Kimura, Shinji; Winter, Stefan; Yamada, Akimasa; Fons, Paul; Uekusa, Shin-Ichiro

    1995-01-01

    A combined ion-beam and molecular-beam-epitaxy (CIBMBE) system has been developed. This system consists of an ion implanter capable of producing ions in the energy range of 30 eV - 30 keV and conventional solid-source MBE. As a successful application of CIBMBE, low-energy (100 eV) carbon ion (C(+)) irradiation during MBE growth of GaAs was carried out at substrate temperatures T(sub g) between 500 and 590 C. C(+)-doped layers were characterized by low-temperature (2 K) photoluminescence (PL), Raman scattering, and van der Pauw measurements. PL spectra of undoped GaAs grown by CIBMBE revealed that unintentional impurity incorporation into the epilayer is extremely small and precise doping effects are observable. C(sub As) acceptor-related emissions such as 'g', (g-g), and (g-g)(sub beta) are observed and their spectra are significantly changed with increasing C(+) beam current density I(sub c). PL measurements showed that C atoms were efficiently incorporated during MBE growth by CIBMBE and were optically well activated as an acceptor in the as-grown condition even for T(sub g) as low as 500 C. Raman measurement showed negligible lattice damage of the epilayer bombarded with 100 eV C(+) with no subsequent heat treatment. These results indicate that contamination- and damage-free impurity doping without postgrowth annealing can be achieved by the CIBMBE method.

  19. Spatial Mapping of Protein Abundances in the Mouse Brain by Voxelation Integrated with High-Throughput Liquid Chromatography ? Mass Spectrometry

    International Nuclear Information System (INIS)

    Petyuk, Vladislav A.; Qian, Weijun; Chin, Mark H.; Wang, Haixing H.; Livesay, Eric A.; Monroe, Matthew E.; Adkins, Joshua N.; Jaitly, Navdeep; Anderson, David J.; Camp, David G.; Smith, Desmond J.; Smith, Richard D.

    2007-01-01

    Temporally and spatially resolved mapping of protein abundance patterns within the mammalian brain is of significant interest for understanding brain function and molecular etiologies of neurodegenerative diseases; however, such imaging efforts have been greatly challenged by complexity of the proteome, throughput and sensitivity of applied analytical methodologies, and accurate quantitation of protein abundances across the brain. Here, we describe a methodology for comprehensive spatial proteome mapping that addresses these challenges by employing voxelation integrated with automated microscale sample processing, high-throughput LC system coupled with high resolution Fourier transform ion cyclotron mass spectrometer and a ''universal'' stable isotope labeled reference sample approach for robust quantitation. We applied this methodology as a proof-of-concept trial for the analysis of protein distribution within a single coronal slice of a C57BL/6J mouse brain. For relative quantitation of the protein abundances across the slice, an 18O-isotopically labeled reference sample, derived from a whole control coronal slice from another mouse, was spiked into each voxel sample and stable isotopic intensity ratios were used to obtain measures of relative protein abundances. In total, we generated maps of protein abundance patterns for 1,028 proteins. The significant agreement of the protein distributions with previously reported data supports the validity of this methodology, which opens new opportunities for studying the spatial brain proteome and its dynamics during the course of disease progression and other important biological and associated health aspects in a discovery-driven fashion

  20. Angiotensin-I converting enzyme (ACE): structure, biological roles, and molecular basis for chloride ion dependence.

    Science.gov (United States)

    Masuyer, Geoffrey; Yates, Christopher J; Sturrock, Edward D; Acharya, K Ravi

    2014-10-01

    Somatic angiotensin-I converting enzyme (sACE) has an essential role in the regulation of blood pressure and electrolyte fluid homeostasis. It is a zinc protease that cleaves angiotensin-I (AngI), bradykinin, and a broad range of other signalling peptides. The enzyme activity is provided by two homologous domains (N- and C-), which display clear differences in substrate specificities and chloride activation. The presence of chloride ions in sACE and its unusual role in activity was identified early on in the characterisation of the enzyme. The molecular mechanisms of chloride activation have been investigated thoroughly through mutagenesis studies and shown to be substrate-dependent. Recent results from X-ray crystallography structural analysis have provided the basis for the intricate interactions between ACE, its substrate and chloride ions. Here we describe the role of chloride ions in human ACE and its physiological consequences. Insights into the chloride activation of the N- and C-domains could impact the design of improved domain-specific ACE inhibitors.

  1. An investigation on the mechanism of sublimed DHB matrix on molecular ion yields in SIMS imaging of brain tissue.

    Science.gov (United States)

    Dowlatshahi Pour, Masoumeh; Malmberg, Per; Ewing, Andrew

    2016-05-01

    We have characterized the use of sublimation to deposit matrix-assisted laser desorption/ionization (MALDI) matrices in secondary ion mass spectrometry (SIMS) analysis, i.e. matrix-enhanced SIMS (ME-SIMS), a common surface modification method to enhance sensitivity for larger molecules and to increase the production of intact molecular ions. We use sublimation to apply a thin layer of a conventional MALDI matrix, 2,5-dihydroxybenzoic acid (DHB), onto rat brain cerebellum tissue to show how this technique can be used to enhance molecular yields in SIMS while still retaining a lateral resolution around 2 μm and also to investigate the mechanism of this enhancement. The results here illustrate that cholesterol, which is a dominant lipid species in the brain, is decreased on the tissue surface after deposition of matrix, particularly in white matter. The decrease of cholesterol is followed by an increased ion yield of several other lipid species. Depth profiling of the sublimed rat brain reveals that the lipid species are de facto extracted by the DHB matrix and concentrated in the top most layers of the sublimed matrix. This extraction/concentration of lipids directly leads to an increase of higher mass lipid ion yield. It is also possible that the decrease of cholesterol decreases the potential suppression of ion yield caused by cholesterol migration to the tissue surface. This result provides us with significant insights into the possible mechanisms involved when using sublimation to deposit this matrix in ME-SIMS.

  2. Evidence for radical anion formation during liquid secondary ion mass spectrometry analysis of oligonucleotides and synthetic oligomeric analogues: a deconvolution algorithm for molecular ion region clusters.

    Science.gov (United States)

    Laramée, J A; Arbogast, B; Deinzer, M L

    1989-10-01

    It is shown that one-electron reduction is a common process that occurs in negative ion liquid secondary ion mass spectrometry (LSIMS) of oligonucleotides and synthetic oligonucleosides and that this process is in competition with proton loss. Deconvolution of the molecular anion cluster reveals contributions from (M-2H).-, (M-H)-, M.-, and (M + H)-. A model based on these ionic species gives excellent agreement with the experimental data. A correlation between the concentration of species arising via one-electron reduction [M.- and (M + H)-] and the electron affinity of the matrix has been demonstrated. The relative intensity of M.- is mass-dependent; this is rationalized on the basis of base-stacking. Base sequence ion formation is theorized to arise from M.- radical anion among other possible pathways.

  3. Dansyl-naphthalimide dyads as molecular probes: effect of spacer group on metal ion binding properties.

    Science.gov (United States)

    Shankar, Balaraman H; Ramaiah, Danaboyina

    2011-11-17

    Interaction of a few dansyl-naphthalimide conjugates 1a-e linked through polymethylene spacer groups with various metal ions was investigated through absorption, fluorescence, NMR, isothermal calorimetric (ITC), and laser flash photolysis techniques. The characteristic feature of these dyads is that they exhibit competing singlet-singlet energy transfer (SSET) and photoinduced electron transfer (PET) processes, both of which decrease with the increase in spacer length. Depending on the spacer group, these dyads interact selectively with divalent Cu(2+) and Zn(2+) ions, as compared to other mono- and divalent metal ions. Jobs plot analysis showed that these dyads form 2:3 complexes with Cu(2+) ions, while 1:1 complexes were observed with Zn(2+) ions. The association constants for the Zn(2+) and Cu(2+) complexes were determined and are found to be in the order 10(3)-10(5) M(-1). Irrespective of the length of the spacer group, these dyads interestingly act as fluorescence ratiometric molecular probes for Cu(2+) ions by altering the emission intensity of both dansyl and naphthalimide chromophores. In contrast, only the fluorescence intensity of the naphthalimide chromophore of the lower homologues (n = 1-3) was altered by Zn(2+) ions. (1)H NMR and ITC measurements confirmed the involvement of both sulfonamide and dimethylamine groups in the complexation with Cu(2+) ions, while only the latter group was involved with Zn(2+) ions. Laser excitation of the dyads 1a-e showed formation of a transient absorption which can be attributed to the radical cation of the naphthalimide chromophore, whereas only the triplet excited state of the dyads 1a-e was observed in the presence of Cu(2+) ions. Uniquely, the complexation of 1a-e with Cu(2+) ions affects both PET and SSET processes, while only the PET process was partially inhibited by Zn(2+) ions in the lower homologues (n = 1-3) and the higher homologues exhibited negligible changes in their emission properties. Our results

  4. Stripping of 1.04 MeV per nucleon krypton ions in high molecular weight vapours

    International Nuclear Information System (INIS)

    Eastham, D.A.; Joy, T.; Clark, R.B.; King, R.

    1976-01-01

    Equilibrium charge state distributions have been measured for 1.04 MeV per nucleon krypton ions in heavy vapours with molecular weights from 462 to 6500. Non-equilibrium data are presented for the heaviest vapour. A maximum increase of 0.8 in the mean charge is found relative to a conventional diatomic gas but the pressures required are two orders of magnitude less. (Auth.)

  5. Scattering of atomic and molecular ions from single crystal surfaces of Cu, Ag and Fe

    International Nuclear Information System (INIS)

    Zoest, J.M. van.

    1986-01-01

    This thesis deals with analysis of crystal surfaces of Cu, Ag and Fe with Low Energy Ion scattering Spectroscopy (LEIS). Different atomic and molecular ions with fixed energies below 7 keV are scattered by a metal single crystal (with adsorbates). The energy and direction of the scattered particles are analysed for different selected charge states. In that way information can be obtained concerning the composition and atomic and electronic structure of the single crystal surface. Energy spectra contain information on the composition of the surface, while structural atomic information is obtained by direction measurements (photograms). In Ch.1 a description is given of the experimental equipment, in Ch.2 a characterization of the LEIS method. Ch.3 deals with the neutralization of keV-ions in surface scattering. Two different ways of data interpretation are presented. First a model is treated in which the observed directional dependence of neutralization action of the first atom layer of the surface is presented by a laterally varying thickness of the neutralizing layer. Secondly it is shown that the data can be reproduced by a more realistic, physical model based on atomic transition matrix elements. In Ch.4 the low energy hydrogen scattering is described. The study of the dissociation of H 2 + at an Ag surface r0230ted in a model based on electronic dissociation, initialized by electron capture into a repulsive (molecular) state. In Ch.5 finally the method is applied to the investigation of the surface structure of oxidized Fe. (Auth.)

  6. Human Hsp70 molecular chaperone binds two calcium ions within the ATPase domain.

    Science.gov (United States)

    Sriram, M; Osipiuk, J; Freeman, B; Morimoto, R; Joachimiak, A

    1997-03-15

    The 70 kDa heat shock proteins (Hsp70) are a family of molecular chaperones, which promote protein folding and participate in many cellular functions. The Hsp70 chaperones are composed of two major domains. The N-terminal ATPase domain binds to and hydrolyzes ATP, whereas the C-terminal domain is required for polypeptide binding. Cooperation of both domains is needed for protein folding. The crystal structure of bovine Hsc70 ATPase domain (bATPase) has been determined and, more recently, the crystal structure of the peptide-binding domain of a related chaperone, DnaK, in complex with peptide substrate has been obtained. The molecular chaperone activity and conformational switch are functionally linked with ATP hydrolysis. A high-resolution structure of the ATPase domain is required to provide an understanding of the mechanism of ATP hydrolysis and how it affects communication between C- and N-terminal domains. The crystal structure of the human Hsp70 ATPase domain (hATPase) has been determined and refined at 1. 84 A, using synchrotron radiation at 120K. Two calcium sites were identified: the first calcium binds within the catalytic pocket, bridging ADP and inorganic phosphate, and the second calcium is tightly coordinated on the protein surface by Glu231, Asp232 and the carbonyl of His227. Overall, the structure of hATPase is similar to bATPase. Differences between them are found in the loops, the sites of amino acid substitution and the calcium-binding sites. Human Hsp70 chaperone is phosphorylated in vitro in the presence of divalent ions, calcium being the most effective. The structural similarity of hATPase and bATPase and the sequence similarity within the Hsp70 chaperone family suggest a universal mechanism of ATP hydrolysis among all Hsp70 molecular chaperones. Two calcium ions have been found in the hATPase structure. One corresponds to the magnesium site in bATPase and appears to be important for ATP hydrolysis and in vitro phosphorylation. Local changes

  7. Experimental methods in radioactive ion-beam target/ion source development and characterization

    International Nuclear Information System (INIS)

    Welton, R.F.; Alton, G.D.; Cui, B.; Murray, S.N.

    1998-01-01

    We have developed off-line experimental techniques and apparatuses that permit direct measurement of effusive-flow delay times and ionization efficiencies for nearly any chemically reactive element in high-temperature target/ion sources (TIS) commonly used for on-line radioactive ion-beam (RIB) generation. The apparatuses include a hot Ta valve for effusive-flow delay-time measurements, a cooled molecular injection system for determination of ionization efficiencies, and a gas flow measurement/control system for introducing very low, well-defined molecular flows into the TIS. Measurements are performed on a test stand using molecular feed compounds containing stable complements of the radioactive nuclei of interest delivered to the TIS at flow rates commensurate with on-line RIB generation. In this article, the general techniques are described and effusive-flow delay times and ionization efficiency measurements are reported for fluorine in an electron-beam plasma target/ion source developed for RIB generation and operated in both positive- and negative-ion extraction modes. copyright 1998 American Institute of Physics

  8. Molecular dynamics study of the vaporization of an ionic drop.

    Science.gov (United States)

    Galamba, N

    2010-09-28

    The melting of a microcrystal in vacuum and subsequent vaporization of a drop of NaCl were studied through molecular dynamics simulations with the Born-Mayer-Huggins-Tosi-Fumi rigid-ion effective potential. The vaporization was studied for a single isochor at increasing temperatures until the drop completely vaporized, and gaseous NaCl formed. Examination of the vapor composition shows that the vapor of the ionic drop and gaseous NaCl are composed of neutral species, the most abundant of which, ranging from simple NaCl monomers (ion pairs) to nonlinear polymers, (Na(n)Cl(n))(n=2-4). The enthalpies of sublimation, vaporization, and dissociation of the different vapor species are found to be in reasonable agreement with available experimental data. The decrease of the enthalpy of vaporization of the vapor species, with the radius of the drop decrease, accounts for a larger fraction of trimers and tetramers than that inferred from experiments. Further, the rhombic dimer is significantly more abundant than its linear isomer although the latter increases with the temperature. The present results suggest that both trimers and linear dimers may be important to explain the vapor pressure of molten NaCl at temperatures above 1500 K.

  9. Angular dependence of secondary ion emission from silicon bombarded with inert gas ions

    International Nuclear Information System (INIS)

    Wittmaack, K.

    1984-01-01

    The emission of positive and negative, atomic and molecular secondary ions sputtered from silicon has been studied under ultrahigh vacuum conditions. The sample was bombarded with 2-12 keV Ar + and Xe + ions at angles of incidence between 0 0 and 60 0 to the surface normal. The angular dependence of the secondary ion intensity as well as the energy spectra of Si + and Si - were found to differ significantly. The effect is attributed mostly do differences in the rate of neutralization. The stability of molecular ions appears to be independent of the charge state. Supporting evidence is provided for the idea that multiply charged secondary ions are due to Auger de-excitation of sputtered atoms in vacuum. (orig.)

  10. Permeating disciplines: Overcoming barriers between molecular simulations and classical structure-function approaches in biological ion transport.

    Science.gov (United States)

    Howard, Rebecca J; Carnevale, Vincenzo; Delemotte, Lucie; Hellmich, Ute A; Rothberg, Brad S

    2018-04-01

    Ion translocation across biological barriers is a fundamental requirement for life. In many cases, controlling this process-for example with neuroactive drugs-demands an understanding of rapid and reversible structural changes in membrane-embedded proteins, including ion channels and transporters. Classical approaches to electrophysiology and structural biology have provided valuable insights into several such proteins over macroscopic, often discontinuous scales of space and time. Integrating these observations into meaningful mechanistic models now relies increasingly on computational methods, particularly molecular dynamics simulations, while surfacing important challenges in data management and conceptual alignment. Here, we seek to provide contemporary context, concrete examples, and a look to the future for bridging disciplinary gaps in biological ion transport. This article is part of a Special Issue entitled: Beyond the Structure-Function Horizon of Membrane Proteins edited by Ute Hellmich, Rupak Doshi and Benjamin McIlwain. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Transcriptional profiling of cells sorted by RNA abundance

    NARCIS (Netherlands)

    Klemm, Sandy; Semrau, Stefan; Wiebrands, Kay; Mooijman, Dylan; Faddah, Dina A; Jaenisch, Rudolf; van Oudenaarden, Alexander

    We have developed a quantitative technique for sorting cells on the basis of endogenous RNA abundance, with a molecular resolution of 10-20 transcripts. We demonstrate efficient and unbiased RNA extraction from transcriptionally sorted cells and report a high-fidelity transcriptome measurement of

  12. MRM screening/biomarker discovery with linear ion trap MS: a library of human cancer-specific peptides

    International Nuclear Information System (INIS)

    Yang, Xu; Lazar, Iulia M

    2009-01-01

    The discovery of novel protein biomarkers is essential in the clinical setting to enable early disease diagnosis and increase survivability rates. To facilitate differential expression analysis and biomarker discovery, a variety of tandem mass spectrometry (MS/MS)-based protein profiling techniques have been developed. For achieving sensitive detection and accurate quantitation, targeted MS screening approaches, such as multiple reaction monitoring (MRM), have been implemented. MCF-7 breast cancer protein cellular extracts were analyzed by 2D-strong cation exchange (SCX)/reversed phase liquid chromatography (RPLC) separations interfaced to linear ion trap MS detection. MS data were interpreted with the Sequest-based Bioworks software (Thermo Electron). In-house developed Perl-scripts were used to calculate the spectral counts and the representative fragment ions for each peptide. In this work, we report on the generation of a library of 9,677 peptides (p < 0.001), representing ~1,572 proteins from human breast cancer cells, that can be used for MRM/MS-based biomarker screening studies. For each protein, the library provides the number and sequence of detectable peptides, the charge state, the spectral count, the molecular weight, the parameters that characterize the quality of the tandem mass spectrum (p-value, DeltaM, Xcorr, DeltaCn, Sp, no. of matching a, b, y ions in the spectrum), the retention time, and the top 10 most intense product ions that correspond to a given peptide. Only proteins identified by at least two spectral counts are listed. The experimental distribution of protein frequencies, as a function of molecular weight, closely matched the theoretical distribution of proteins in the human proteome, as provided in the SwissProt database. The amino acid sequence coverage of the identified proteins ranged from 0.04% to 98.3%. The highest-abundance proteins in the cellular extract had a molecular weight (MW)<50,000. Preliminary experiments have

  13. A new crossed molecular beam apparatus using time-sliced ion velocity imaging technique

    International Nuclear Information System (INIS)

    Wu Guorong; Zhang Weiqing; Pan Huilin; Shuai Quan; Jiang Bo; Dai Dongxu; Yang Xueming

    2008-01-01

    A new crossed molecular beam apparatus has been constructed for investigating polyatomic chemical reactions using the time-sliced ion velocity map imaging technique. A unique design is adopted for one of the two beam sources and allows us to set up the molecular beam source either horizontally or vertically. This can be conveniently used to produce versatile atomic or radical beams from photodissociation and as well as electric discharge. Intensive H-atom beam source with high speed ratio was produced by photodissociation of the HI molecule and was reacted with the CD 4 molecule. Vibrational-state resolved HD product distribution was measured by detecting the CD 3 product. Preliminary results were also reported on the F+SiH 4 reaction using the discharged F atom beam. These results demonstrate that this new instrument is a powerful tool for investigating chemical dynamics of polyatomic reactions.

  14. Molecular imaging of banknote and questioned document using solvent-free gold nanoparticle-assisted laser desorption/ionization imaging mass spectrometry.

    Science.gov (United States)

    Tang, Ho-Wai; Wong, Melody Yee-Man; Chan, Sharon Lai-Fung; Che, Chi-Ming; Ng, Kwan-Ming

    2011-01-01

    Direct chemical analysis and molecular imaging of questioned documents in a non/minimal-destructive manner is important in forensic science. Here, we demonstrate that solvent-free gold-nanoparticle-assisted laser desorption/ionization mass spectrometry is a sensitive and minimal destructive method for direct detection and imaging of ink and visible and/or fluorescent dyes printed on banknotes or written on questioned documents. Argon ion sputtering of a gold foil allows homogeneous coating of a thin layer of gold nanoparticles on banknotes and checks in a dry state without delocalizing spatial distributions of the analytes. Upon N(2) laser irradiation of the gold nanoparticle-coated banknotes or checks, abundant ions are desorbed and detected. Recording the spatial distributions of the ions can reveal the molecular images of visible and fluorescent ink printed on banknotes and determine the printing order of different ink which may be useful in differentiating real banknotes from fakes. The method can also be applied to identify forged parts in questioned documents, such as number/writing alteration on a check, by tracing different writing patterns that come from different pens.

  15. Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach

    Science.gov (United States)

    Singh, Gurmeet; Verma, Rahul; Wagle, Swapnil; Gadre, Shridhar R.

    2017-11-01

    Explicit hydration studies of ions require accurate estimation of interaction energies. This work explores the explicit hydration of the ammonium ion (NH4+) employing Møller-Plesset second order (MP2) perturbation theory, an accurate yet relatively less expensive correlated method. Several initial geometries of NH4+(H2O)n (n = 4 to 13) clusters are subjected to MP2 level geometry optimisation with correlation consistent aug-cc-pVDZ (aVDZ) basis set. For large clusters (viz. n > 8), molecular tailoring approach (MTA) is used for single point energy evaluation at MP2/aVTZ level for the estimation of MP2 level binding energies (BEs) at complete basis set (CBS) limit. The minimal nature of the clusters upto n ≤ 8 is confirmed by performing vibrational frequency calculations at MP2/aVDZ level of theory, whereas for larger clusters (9 ≤ n ≤ 13) such calculations are effected via grafted MTA (GMTA) method. The zero point energy (ZPE) corrections are done for all the isomers lying within 1 kcal/mol of the lowest energy one. The resulting frequencies in N-H region (2900-3500 cm-1) and in O-H stretching region (3300-3900 cm-1) are in found to be in excellent agreement with the available experimental findings for 4 ≤ n ≤ 13. Furthermore, GMTA is also applied for calculating the BEs of these clusters at coupled cluster singles and doubles with perturbative triples (CCSD(T)) level of theory with aVDZ basis set. This work thus represents an art of the possible on contemporary multi-core computers for studying explicit molecular hydration at correlated level theories.

  16. Classical molecular dynamics simulation of weakly-bound projectile heavy-ion reactions

    Directory of Open Access Journals (Sweden)

    Morker Mitul R.

    2015-01-01

    Full Text Available A 3-body classical molecular dynamics approach for heavy-ion reactions involving weakly bound projectiles is developed. In this approach a weakly bound projectile is constructed as a two-body cluster of the constituent tightly bound nuclei in a configuration corresponding to the observed breakup energy. This 3-body system with their individual nucleon configuration in their ground state is dynamically evolved for given initial conditions using the three-stage classical molecular dynamics approach (3S-CMD. Various levels of rigidbody constraints on the projectile constituents and the target are considered at appropriate stages. This 3-dimensional approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but internal excitations and breakup probabilities at distances close to the barrier also. Dynamical simulations of 6Li+209Bi show all the possible reaction mechanism like complete fusion, incomplete fusion, scattering and breakup scattering. Complete fusion cross sections of 6Li+209Bi and 7Li+209Bi reactions are calculated in this approach with systematic relaxations of the rigid-body constraints on one or more constituent nuclei.

  17. Stellar Abundances and Molecular Hydrogen in High-Redshift Galaxies: The Far-Ultraviolet View

    Science.gov (United States)

    Keel, William C.

    2006-06-01

    FUSE spectra of star-forming regions in nearby galaxies are compared to composite spectra of Lyman break galaxies (LBGs), binned by strength of Lyα emission and by mid-UV luminosity. Several far-UV spectral features, including lines dominated by stellar wind and by photospheric components, are very sensitive to stellar abundances. Their measurement in LBGs is compromised by the strong interstellar absorption features, allowing in some cases only upper limits to be determined. The derived C and N abundances in the LBGs are no higher than half solar (scaled to oxygen abundance for comparison with emission-line analyses), independent of the strength of Lyα emission. P V absorption indicates abundances as low as 0.1 solar, with an upper limit near 0.4 solar in the reddest and weakest emission galaxies. Unresolved interstellar absorption components would further lower the derived abundances. Trends of line strength and derived abundances are stronger with mid-UV luminosity than with Lyα strength. H2 absorption in the Lyman and Werner bands is very weak in the LBGs. Template H2 absorption spectra convolved to the appropriate resolution show that strict upper limits N(H2)values appropriate for the stronger emission composites and for mixes of H2 level populations like those on Milky Way sight lines. Since the UV-bright regions are likely to be widespread in these galaxies, these results rule out massive diffuse reservoirs of primordial H2 and suggest that the dust-to-gas ratio is already fairly large at z~3. Based on observations made with the NASA-CNES-CSA Far Ultraviolet Spectroscopic Explorer (FUSE). FUSE is operated for NASA by The Johns Hopkins University under NASA contract NAS5-32985.

  18. Intrinsic bacterial biodegradation of petroleum contamination demonstrated in situ using natural abundance, molecular-level 14C analysis

    International Nuclear Information System (INIS)

    Slater, G.F.; Nelson, R.K.; Kile, B.M.; Reddy, C.M.

    2006-01-01

    Natural abundance, molecular-level C 14 analysis was combined with comprehensive gas chromatography (GC x GC) to investigate, in situ, the role of intrinsic biodegradation in the loss of petroleum hydrocarbons from the rocky, inter-tidal zone impacted by the Bouchard 120 oil spill. GC x GC analysis indicated accelerated losses of n-alkane components of the residual petroleum hydrocarbons between day 40 and day 50 after the spill. 14 C analysis of bacterial phospholipid fatty acids (PLFA) from the impacted zone on day 44 showed that the polyunsaturated fatty acids attributed to the photoautotrophic component of the microbial community had the same ( 14 C as the local dissolved inorganic carbon (DIG), indicating that this DIG was their carbon source. In contrast there was significant (C depletion in the saturated and mono-unsaturated PLFA indicating incorporation of petroleum carbon. This correlation between the observed accelerated n-alkane losses and microbial incorporation of (C-depleted carbon directly demonstrated, in situ, that intrinsic biodegradation was affecting the petroleum. Since the majority of organic contaminants originate from petroleum feed-stocks, in situ molecular-level 14 C analysis of microbial PLFA can provide insights into the occurrence and pathways of biodegradation of a wide range of organic contaminants. (Author)

  19. Ion-molecule reactions in alkynes

    International Nuclear Information System (INIS)

    Lifshitz, C.; Weiss, M.

    1980-01-01

    Fragment ions from 1,5-hexadiyne are trapped in an electron space charge and allowed to react with the neutral 1,5-hexadiyne present. The reactivities are similar to those of ions of the same elementary formulae in the benzene system. Secondary ions of major abundance observed are, in decreasing order of importance: C 10 H + 8 , C 9 H + 7 , C 12 H + 8 , C 12 H + 9 and C 7 H + 7 . In contrast to the benzene system, the ion C 12 H + 11 is of minor importance. (orig.)

  20. Identification and imaging of modern paints using Secondary Ion Mass Spectrometry with MeV ions

    Science.gov (United States)

    Bogdanović Radović, Iva; Siketić, Zdravko; Jembrih-Simbürger, Dubravka; Marković, Nikola; Anghelone, Marta; Stoytschew, Valentin; Jakšić, Milko

    2017-09-01

    Secondary Ion Mass Spectrometry using MeV ion excitation was applied to analyse modern paint materials containing synthetic organic pigments and binders. It was demonstrated that synthetic organic pigments and binder components with molecular masses in the m/z range from 1 to 1200 could be identified in different paint samples with a high efficiency and in a single measurement. Different ways of mounting of mostly insulating paint samples were tested prior to the analysis in order to achieve the highest possible yield of pigment main molecular ions. As Time-of-Flight mass spectrometer for MeV Secondary Ion Mass Spectrometry is attached to the heavy ion microprobe, molecular imaging on cross-sections of small paint fragments was performed using focused ions. Due to the fact that molecules are extracted from the uppermost layer of the sample and to avoid surface contamination, the paint samples were not embedded in the resin as is usually done when imaging of paint samples using different techniques in the field of cultural heritage.

  1. Molecular dynamics simulations of the calcite/solution interface as a means to explore surface modifications induced by nitrate

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Sascha; Schmidt, Moritz [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Div. Surface Processes; Spijker, P. [Aalto Univ., Helsinki (Finland). Dept. of Applied Physics; Voitchovsky, K. [Durham Univ. (United Kingdom). Physics Dept.

    2016-07-01

    The reactivity of calcite, one of the most abundant minerals in the earth's crust, is determined by the molecular details of its interface with the contacting solution. Recently, it has been found that trace concentrations of NaNO{sub 3} severely affect calcite's (104) surface and its reactivity. Molecular dynamics (MD) simulations reveal density profiles of different ions near calcite's surface, with NO{sub 3}{sup -} able to reach closer to the surface than CO{sub 3}{sup 2-} and in higher concentrations. Additionally, incorporation of NO{sub 3}{sup -} into the surface significantly disturbs the water structure at the interface.

  2. Energetics of the rearrangement of neutral and ionized perfluorocyclopropane to perfluoropropylene. Use of infrared multiphoton dissociation spectra to identify structural isomers of molecular ions

    International Nuclear Information System (INIS)

    Bomse, D.S.; Berman, D.W.; Beauchamp, J.L.

    1981-01-01

    Infrared photodissociation spectroscopy is used to compare the structure of gas-phase C 3 F 6 + ions obtained by electron-impact ionization of two isomeric precursors: perfluoropropylene and perfluorocyclopropane. Photodissociation spectra are obtained by observing the extent of multiphoton dissociation as the CO 2 laser is tuned across the 925 to 1080 cm -1 wavelength range. Ions are formed, stored, and detected with the use of techniques of ion cyclotron resonance spectroscopy. Infrared multiphoton excitation is effected by using low-power, continuous-wave laser radiation. The fingerprint spectrum of the molecular ion of perfluorocyclopropane is identical with that obtained from perfluoropropylene, indicating rearrangement of the former to the latter. Photodissociation kinetics indicate that the entire perfluorocyclopropane molecular ion population isomerizes to the more stable perfluoropropylene structure. Thermochemistry of C 3 F 6 and C 3 F 6 + isomers is discussed. Comparisons are made with the analogous C 3 H 6 system. Photoionization mass spectroscopy results yield ΔH/sub f/(c-C 3 F 6 ) = -233.8 kcal/mol. 4 figures

  3. Negative-ion states

    International Nuclear Information System (INIS)

    Compton, R.N.

    1982-01-01

    In this brief review, we discuss some of the properties of atomic and molecular negative ions and their excited states. Experiments involving photon reactions with negative ions and polar dissociation are summarized. 116 references, 14 figures

  4. Analysing destruction channels of interstellar hydrocarbon anions with a 22pol ion-trap

    Energy Technology Data Exchange (ETDEWEB)

    Endres, Eric; Lakhmanskaya, Olga; Best, Thorsten; Hauser, Daniel; Kumar, Sunil; Wester, Roland [Universitaet Innsbruck, Institut fuer Ionenphysik und Angewandte Physik (Austria)

    2014-07-01

    In the interstellar medium (ISM), ion-molecule reactions are considered to play a key role in the formation of complex molecules. The detection of the first interstellar anions, which happen to be carbon chain anions, has raised new interest in the quantitative composition of the ISM and the underlying reaction network. To understand the observed abundance of these carbon chain anions, a detailed analysis of the possible destruction channels is indispensable. A cryogenic 22-pol radio frequency ion trap is an ideal tool to observe reactions that take place slowly, such as carbon chain anions with molecular hydrogen. Furthermore, measurements over a large temperature scale are feasible. Longitudinal optical access to the trap also provides the possibility to make precise photodetachment measurements. Temperature dependent measurements of the reaction rates for the reaction between hydrocarbon chain anions and H{sub 2} are presented.

  5. Detection of sputtered molecular doubly charged anions: a comparison of secondary-ion mass spectrometry (SIMS) and accelerator mass spectrometry (AMS)

    International Nuclear Information System (INIS)

    Gnaser, Hubert; Golser, Robin; Kutschera, Walter; Priller, Alfred; Steier, Peter; Vockenhuber, Christof

    2004-01-01

    The detection of small molecular dianions by secondary-ion mass spectrometry (SIMS) and by accelerator mass spectrometry (AMS) is compared. In SIMS, the existence of these dianions can be identified safely if the total mass number of the molecule is odd and the dianion is hence detected at a half-integral mass number. The occurrence of fragmentation processes which may interfere with this scheme, is illustrated by means of the energy spectra of singly and doubly charged negative cluster ions. As compared to SIMS, AMS can rely, in addition, on the break-up of molecular species in the stripping process: this allows to monitor the simultaneous arrival of several atomic constituents with a clear energetic pattern in coincidence at the detector. This feature is exemplified for the C 10 2- dianion

  6. Sensitivity of ion-induced sputtering to the radial distribution of energy transfers: A molecular dynamics study

    International Nuclear Information System (INIS)

    Mookerjee, S.; Khan, S. A.; Roy, A.; Beuve, M.; Toulemonde, M.

    2008-01-01

    Using different models for the deposition of energy on the lattice and a classical molecular dynamics approach to the subsequent transport, we evaluate how the details of the energy deposition model influence sputtering yield from a Lennard-Jones target irradiated with a MeV/u ion beam. Two energy deposition models are considered: a uniform, instantaneous deposition into a cylinder of fixed radius around the projectile ion track, used in earlier molecular dynamics and fluid dynamics simulations of sputtering yields; and an energy deposition distributed in time and space based on the formalism developed in the thermal spike model. The dependence of the sputtering yield on the total energy deposited on the target atoms is very sensitive to the energy deposition model. To clarify the origin of this strong dependence, we explore the role of the radial expansion of the electronic system prior to the transfer of its energy to the lattice. The results imply that observables such as the sputtering yield may be used as signatures of the fast electron-lattice energy transfer in the electronic energy-loss regime, and indicate the need for more experimental and theoretical investigations of these processes

  7. The Gas-Phase Formation of Methyl Formate in Hot Molecular Cores

    Science.gov (United States)

    Horn, Anne; Møllendal, Harald; Sekiguchi, Osamu; Uggerud, Einar; Roberts, Helen; Herbst, Eric; Viggiano, A. A.; Fridgen, Travis D.

    2004-08-01

    Methyl formate, HCOOCH3, is a well-known interstellar molecule prominent in the spectra of hot molecular cores. The current view of its formation is that it occurs in the gas phase from precursor methanol, which is synthesized on the surfaces of grain mantles during a previous colder era and evaporates while temperatures increase during the process of high-mass star formation. The specific reaction sequence thought to form methyl formate, the ion-molecule reaction between protonated methanol and formaldehyde followed by dissociative recombination of the protonated ion [HCO(H)OCH3]+, has not been studied in detail in the laboratory. We present here the results of both a quantum chemical study of the ion-molecule reaction between [CH3OH2]+ and H2CO as well as new experimental work on the system. In addition, we report theoretical and experimental studies for a variety of other possible gas-phase reactions leading to ion precursors of methyl formate. The studied chemical processes leading to methyl formate are included in a chemical model of hot cores. Our results show that none of these gas-phase processes produces enough methyl formate to explain its observed abundance.

  8. Ion channels versus ion pumps: the principal difference, in principle.

    Science.gov (United States)

    Gadsby, David C

    2009-05-01

    The incessant traffic of ions across cell membranes is controlled by two kinds of border guards: ion channels and ion pumps. Open channels let selected ions diffuse rapidly down electrical and concentration gradients, whereas ion pumps labour tirelessly to maintain the gradients by consuming energy to slowly move ions thermodynamically uphill. Because of the diametrically opposed tasks and the divergent speeds of channels and pumps, they have traditionally been viewed as completely different entities, as alike as chalk and cheese. But new structural and mechanistic information about both of these classes of molecular machines challenges this comfortable separation and forces its re-evaluation.

  9. Estimating animal abundance in ground beef batches assayed with molecular markers.

    Directory of Open Access Journals (Sweden)

    Xin-Sheng Hu

    Full Text Available Estimating animal abundance in industrial scale batches of ground meat is important for mapping meat products through the manufacturing process and for effectively tracing the finished product during a food safety recall. The processing of ground beef involves a potentially large number of animals from diverse sources in a single product batch, which produces a high heterogeneity in capture probability. In order to estimate animal abundance through DNA profiling of ground beef constituents, two parameter-based statistical models were developed for incidence data. Simulations were applied to evaluate the maximum likelihood estimate (MLE of a joint likelihood function from multiple surveys, showing superiority in the presence of high capture heterogeneity with small sample sizes, or comparable estimation in the presence of low capture heterogeneity with a large sample size when compared to other existing models. Our model employs the full information on the pattern of the capture-recapture frequencies from multiple samples. We applied the proposed models to estimate animal abundance in six manufacturing beef batches, genotyped using 30 single nucleotide polymorphism (SNP markers, from a large scale beef grinding facility. Results show that between 411∼1367 animals were present in six manufacturing beef batches. These estimates are informative as a reference for improving recall processes and tracing finished meat products back to source.

  10. EVOLUTION OF THE RELATIONSHIPS BETWEEN HELIUM ABUNDANCE, MINOR ION CHARGE STATE, AND SOLAR WIND SPEED OVER THE SOLAR CYCLE

    International Nuclear Information System (INIS)

    Kasper, J. C.; Stevens, M. L.; Korreck, K. E.; Maruca, B. A.; Kiefer, K. K.; Schwadron, N. A.; Lepri, S. T.

    2012-01-01

    The changing relationships between solar wind speed, helium abundance, and minor ion charge state are examined over solar cycle 23. Observations of the abundance of helium relative to hydrogen (A He ≡ 100 × n He /n H ) by the Wind spacecraft are used to examine the dependence of A He on solar wind speed and solar activity between 1994 and 2010. This work updates an earlier study of A He from 1994 to 2004 to include the recent extreme solar minimum and broadly confirms our previous result that A He in slow wind is strongly correlated with sunspot number, reaching its lowest values in each solar minima. During the last minimum, as sunspot numbers reached their lowest levels in recent history, A He continued to decrease, falling to half the levels observed in slow wind during the previous minimum and, for the first time observed, decreasing even in the fastest solar wind. We have also extended our previous analysis by adding measurements of the mean carbon and oxygen charge states observed with the Advanced Composition Explorer spacecraft since 1998. We find that as solar activity decreased, the mean charge states of oxygen and carbon for solar wind of a given speed also fell, implying that the wind was formed in cooler regions in the corona during the recent solar minimum. The physical processes in the coronal responsible for establishing the mean charge state and speed of the solar wind have evolved with solar activity and time.

  11. Dissociation and ionization of molecular ions by ultra-short intense laser pulses probed by coincidence 3D momentum imaging

    International Nuclear Information System (INIS)

    Ben-Itzhak, Itzik; Wang, Pengqian; Xia, Jiangfan; Max Sayler, A.; Smith, Mark A.; Maseberg, J.W.; Carnes, Kevin D.; Esry, Brett D.

    2005-01-01

    We have experimentally explored laser-induced dissociation and ionization of diatomic molecular ions using coincidence 3D momentum imaging. The vibrationally excited molecular ion beam (4-8 keV) is crossed by an ultrafast intense laser beam (28-200 fs, 10 13 -10 14 W/cm 2 ). The resulting fragments are recorded in coincidence by a time and position-sensitive detector. Complete angular distributions and kinetic energy release maps are reconstructed from the measured dissociation-momentum vectors. The angular distribution of the H + + H fragments was found to be strongly correlated to their kinetic energy release upon dissociation. Low KER was associated with very narrow angular distributions and high KER with distributions peaking away from the laser polarization. Ionization was found to be smaller than dissociation and increased with laser intensity. The H + + H + fragments have a very narrow angular distribution along the laser polarization

  12. Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Collings Matthew D

    2002-11-01

    Full Text Available Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of metals in such brines increases the solubility of minerals and plays a fundamental role in the genesis of hydrothermal ore deposits. There is experimental evidence that the molecular nature of the NaCl–water system changes over the pressure–temperature range of the Earth's crust. A transition of concentrated NaCl–H2O brines to a "hydrous molten salt" at high P and T has been argued to stabilize an aqueous fluid phase in the deep crust. In this work, we have done molecular dynamic simulations using classical potentials to determine the nature of concentrated (0.5–16 m NaCl–water mixtures under ambient (25°C, 1 bar, hydrothermal (325°C, 1 kbar and deep crustal (625°C, 15 kbar conditions. We used the well-established SPCE model for water together with the Smith and Dang Lennard-Jones potentials for the ions (J. Chem. Phys., 1994, 100, 3757. With increasing temperature at 1 kbar, the dielectric constant of water decreases to give extensive ion-association and the formation of polyatomic (NanClmn-m clusters in addition to simple NaCl ion pairs. Large polyatomic (NanClmn-m clusters resemble what would be expected in a hydrous NaCl melt in which water and NaCl were completely miscible. Although ion association decreases with pressure, temperatures of 625°C are not enough to overcome pressures of 15 kbar; consequently, there is still enhanced Na–Cl association in brines under deep crustal conditions.

  13. Solvation and Ion Pair Association in Aqueous Metal Sulfates: Interpretation of NDIS raw data by isobaric-isothermal molecular dynamics simulation

    International Nuclear Information System (INIS)

    Chialvo, Ariel A.; Simonson, J. Michael

    2010-01-01

    We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined of the partial contributions to the neutron weighted distribution functions, to identify the main peaks, and the effect of the contact ion-pair configuration on the resulting H-S coordination number. Finally, we assessed the extent of the ion-pair formation according to Poirier-DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

  14. Abundances of Neutral and Ionized PAH Along The Lines-of-Sight of Diffuse and Translucent Interstellar Clouds

    Science.gov (United States)

    Salama, Farid; Galazutdinov, Gazinur; Krewloski, Jacek; Biennier, Ludovic; Beletsky, Yuri; Song, In-Ok

    2013-01-01

    The spectra of neutral and ionized PAHs isolated in the gas phase at low temperature have been measured in the laboratory under conditions that mimic interstellar conditions and are compared with a set of astronomical spectra of reddened, early type stars. The comparisons of astronomical and laboratory data provide upper limits for the abundances of neutral PAH molecules and ions along specific lines-of-sight. Something that is not attainable from infrared observations. We present the characteristics of the laboratory facility (COSmIC) that was developed for this study and discuss the findings resulting from the comparison of the laboratory data with high resolution, high S/N ratio astronomical observations. COSmIC combines a supersonic jet expansion with discharge plasma and cavity ringdown spectroscopy and provides experimental conditions that closely mimic the interstellar conditions. The column densities of the individual PAH molecules and ions probed in these surveys are derived from the comparison of the laboratory data with high resolution, high S/N ratio astronomical observations. The comparisons of astronomical and laboratory data lead to clear conclusions regarding the expected abundances for PAHs in the interstellar environments probed in the surveys. Band profile comparisons between laboratory and astronomical spectra lead to information regarding the molecular structures and characteristics associated with the DIB carriers in the corresponding lines-of-sight. These quantitative surveys of neutral and ionized PAHs in the optical range open the way for quantitative searches of PAHs and complex organics in a variety of interstellar and circumstellar environments.

  15. Molecular ion acceleration using tandem accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Saito, Yuichi; Mizuhashi, Kiyoshi; Tajima, Satoshi [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment

    1996-12-01

    In TIARA compound beam radiation system, cluster beams have been produced using 3 MV tandem accelerator (9SDH-2) to supply them to various radiation on injection experiments. Till now, productions of C{sub 2-8}, Si{sub 2-4} and O{sub 2} and their accelerations up to 6 MeV have been succeeded. This study aimed at production and acceleration of B{sub 2-4} and LiF. Anion clusters were produced using the conventional ion source of cesium sputter type. The proportions of atoms, molecules and clusters elicited from the ion source were varied depending on the material`s properties and the operating conditions of ion source such as sample temperature, sputter voltage and the shape of sample. The anion clusters were accelerated toward the high voltage terminal in the center of tandem accelerator, leading to cations through losing their electrons by the collision to N{sub 2} gas in a charge conversion cell at the terminal. Positively charged cluster ions could be obtained by modulating the pressure of N{sub 2} gas. Thus, B{sub 2} (64 nA), B{sub 3} (4.4 nA) and B{sub 4} (2.7 nA) have been produced and their maximum survival probabilities were higher than those of carbon or silicon clusters. In addition, the relationship between beam current and gas pressure was investigated for Bn (n = 2-4) and LiF. (M.N.)

  16. Carbon Isotope Chemistry in Molecular Clouds

    Science.gov (United States)

    Robertson, Amy N.; Willacy, Karen

    2012-01-01

    Few details of carbon isotope chemistry are known, especially the chemical processes that occur in astronomical environments like molecular clouds. Observational evidence shows that the C-12/C-13 abundance ratios vary due to the location of the C-13 atom within the molecular structure. The different abundances are a result of the diverse formation pathways that can occur. Modeling can be used to explore the production pathways of carbon molecules in an effort to understand and explain the chemical evolution of molecular clouds.

  17. Improvement in the assessment of direct and facilitated ion transfers by electrochemically induced redox transformations of common molecular probes

    DEFF Research Database (Denmark)

    Zhou, Min; Gan, Shiyu; Zhong, Lijie

    2012-01-01

    A new strategy based on a thick organic film modified electrode allowed us, for the first time, to explore the voltammetric processes for a series of hydrophilic ions by electrochemically induced redox transformations of common molecular probes. During the limited time available for voltammetry, ...

  18. Hydrogen atom and the H+2 and HeH++ molecular ions inside prolate spheroidal boxes

    International Nuclear Information System (INIS)

    Ley-Koo, E.; Cruz, S.A.

    1981-01-01

    We formulate the exact solution of the Schroedinger equation for systems of one electron in the Coulomb field of one or two fixed nuclei at the foci inside prolate spheroidal boxes. Numerical results are obtained for the energy eigenvalues and eigenfunctions of the lowest states of the hydrogen atom and the H + 2 and HeH ++ molecular ions for boxes of different sizes and eccentricities. We also evaluate the hyperfine splitting of atomic hydrogen and of H + 2

  19. METHOD AND APPARATUS FOR TRAPPING IONS IN A MAGNETIC FIELD

    Science.gov (United States)

    Luce, J.S.

    1962-04-17

    A method and apparatus are described for trapping ions within an evacuated container and within a magnetic field utilizing dissociation and/or ionization of molecular ions to form atomic ions and energetic neutral particles. The atomic ions are magnetically trapped as a result of a change of charge-to- mass ratio. The molecular ions are injected into the container and into the path of an energetic carbon arc discharge which dissociates and/or ionizes a portion of the molecular ions into atomic ions and energetic neutrals. The resulting atomic ions are trapped by the magnetic field to form a circulating beam of atomic ions, and the energetic neutrals pass out of the system and may be utilized in a particle accelerator. (AEC)

  20. Atomic and molecular physics - Ions in solids - Laser systems. Courses, corrected exercises and problems Level M1/M2

    International Nuclear Information System (INIS)

    Cremer, Georgette-Laura; Moncorge, Richard; Chesnel, Jean-Yves; Adoui, Lamri; Lelievre, Gerard

    2010-01-01

    This document proposes the table of contents and a brief presentation of a course book for students in atomic and molecular physics. After some generalities on energy quantification and on photon momentum / Compton Effect, the different chapters address topics like hydrogen and helium atoms, alkalis, alkaline-earth, atoms with several valence electrons, the atom-radiation interaction, molecule and ion spectroscopy in solids, and the most significant laser systems using an active media based on atoms, ions or molecules in a diluted environment. Each chapter contains exercises and problems

  1. An Insoluble Benzoquinone-Based Organic Cathode for Use in Rechargeable Lithium-Ion Batteries.

    Science.gov (United States)

    Luo, Zhiqiang; Liu, Luojia; Zhao, Qing; Li, Fujun; Chen, Jun

    2017-10-02

    Application of organic electrode materials in rechargeable batteries has attracted great interest because such materials contain abundant carbon, hydrogen, and oxygen elements. However, organic electrodes are highly soluble in organic electrolytes. An organic electrode of 2,3,5,6-tetraphthalimido-1,4-benzoquinone (TPB) is reported in which rigid groups coordinate to a molecular benzoquinone skeleton. The material is insoluble in aprotic electrolyte, and demonstrates a high capacity retention of 91.4 % (204 mA h g -1 ) over 100 cycles at 0.2 C. The extended π-conjugation of the material contributes to enhancement of the electrochemical performance (155 mA h g -1 at 10 C). Moreover, density functional theory calculations suggest that favorable synergistic reactions between multiple carbonyl groups and lithium ions can enhance the initial lithium ion intercalation potential. The described approach may provide a novel entry to next-generation organic electrode materials with relevance to lithium-ion batteries. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Radiation from heavy ion collisions

    International Nuclear Information System (INIS)

    Kast, J.R.; Lee, Y.K.

    1975-01-01

    A study of x rays produced in heavy ion collisions has led to a search for molecular orbital x rays, concentrating on 35 Cl ions on Al, NaCl, and C targets. Preliminary analysis of the angular dependence of continuum x rays has tentatively identified quasi-molecular K x rays. Other work completed and in progress is discussed. (3 figures) (U.S.)

  3. Molecular model of a cell plasma membrane with an asymmetric multicomponent composition: Water permeation and ion effects

    Czech Academy of Sciences Publication Activity Database

    Vácha, Robert; Berkowitz, M. L.; Jungwirth, Pavel

    2009-01-01

    Roč. 96, č. 11 (2009), s. 4493-4501 ISSN 0006-3495 R&D Projects: GA ČR(CZ) GD203/05/H001; GA ČR GA203/08/0114 Grant - others:NSF(US) MCB-0615469 Institutional research plan: CEZ:AV0Z40550506 Keywords : membrane * ions * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.390, year: 2009

  4. Isomeric signatures in the fragmentation of pyridazine and pyrimidine induced by fast ion impact

    Energy Technology Data Exchange (ETDEWEB)

    Wolff, Wania, E-mail: wania@if.ufrj.br; Luna, Hugo; Montenegro, Eduardo C. [Instituto de Física, Universidade Federal do Rio de Janeiro, 21941-972 Rio de Janeiro, RJ (Brazil)

    2015-07-28

    We present fast proton impact induced fragmentations of pyrimidine and pyridazine as an experimental resource to investigate isomeric signatures. Major isomeric imprints are identified for few fragment ions and differences of more than an order of magnitude for the cross sections of fragments of the same mass were measured. The observation of the molecular structure of these isomers gives no apparent indication for the reasons for such substantial differences. It is verified that the simple displacement of the position of one nitrogen atom strongly inhibits or favors the production of some ionic fragment species. The dependency of the fragmentation cross sections on the proton impact energy, investigated by means of time of flight mass spectroscopy and of a model calculation based in first order perturbation theory, allows us to disentangle the complex collision dynamics of the ionic fragments. The proton-induced fragmentation discriminates rather directly the association between a molecular orbital ionization and the fragment-ions creation and abundance, as well as how the redistribution of the energy imparted to the molecules takes place, triggering not only single but also double vacancy and leads to specific fragmentation pathways.

  5. Vicinage effects in energy loss and electron emission during grazing scattering of heavy molecular ions from a solid surface

    International Nuclear Information System (INIS)

    Song Yuanhong; Wang Younian; Miskovic, Z.L.

    2005-01-01

    Vicinage effects in the energy loss and the electron emission spectra are studied in the presence of Coulomb explosion of swift, heavy molecular ions, during their grazing scattering from a solid surface. The dynamic response of the surface is treated by means of the dielectric theory within the specular reflection model using the plasmon pole approximation for the bulk dielectric function, whereas the angle-resolved energy spectra of the electrons emitted from the surface are obtained on the basis of the first-order, time-dependent perturbation theory. The evolution of the charge states of the constituent ions in the molecule during scattering is described by a nonequilibrium extension of the Brandt-Kitagawa model. The molecule scattering trajectories and the corresponding Coulomb explosion dynamics are evaluated for the cases of the internuclear axis being either aligned in the beam direction or randomly oriented in the directions parallel to the surface. Our calculations show that the vicinage effect in the energy loss is generally weaker for heavy molecules than for light molecules. In addition, there is clear evidence of the negative vicinage effect in both the energy loss and the energy spectra of the emitted electrons for molecular ions at lower speeds and with the axis aligned in the direction of motion

  6. Investigation into the behavior of metal-argon polyatomic ions (MAr+) in the extraction region of inductively coupled plasma-mass spectrometry

    International Nuclear Information System (INIS)

    Ebert, Chris H.; Witte, Travis M.; Houk, R.S.

    2012-01-01

    The abundances of metal-argon polyatomic ions (MAr + ) are determined in inductively coupled plasma-mass spectrometry (ICP-MS). The ratios of MAr + abundance to that for M + ions are measured experimentally. These ratios are compared to expected values, calculated for typical plasma conditions using spectroscopic data. For all metals studied (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), the measured ratios are significantly lower than the calculated ratios. Increasing the plasma potential (and thereby increasing the ion kinetic energy) by means of a homemade guard electrode with a wide gap further reduces the MAr + /M + ratio. Implementing a skimmer cone designed for high transmission of light ions increases the MAr + abundance. Considering this evidence, the scarcity of MAr + ions is attributed to collision induced dissociation (CID), likely due to a shock wave at the tip of or in the throat of the skimmer cone. - Highlights: ► MAr + ions are less abundant in the mass spectrum than expected from the ICP. ► Increasing the plasma potential reduces their abundance further. ► The extraction lens voltage does not greatly affect the MAr + abundances. ► The weakly-bound MAr + ions are probably dissociated by collisions during extraction.

  7. Structure and dynamics of highly charged heavy ions studied with the electron beam ion trap in Tokyo

    International Nuclear Information System (INIS)

    Nakamura, Nobuyuki; Hu, Zhimin; Watanabe, Hirofumi; Li, Yueming; Kato, Daiji; Currell, Fred J.; Tong Xiaomin; Watanabe, Tsutomu; Ohtani, Shunsuke

    2011-01-01

    In this paper, we present the structure and the dynamics of highly charged heavy ions studied through dielectronic recombination (DR) observations performed with the Tokyo electron beam ion trap. By measuring the energy dependence of the ion abundance ratio in the trap at equilibrium, we have observed DR processes for open shell systems very clearly. Remarkable relativistic effects due to the generalized Breit interaction have been clearly shown in DR for highly charged heavy ions. We also present the first result for the coincidence measurement of two photons emitted from a single DR event.

  8. Molecular dynamics study of radiation damage and microstructure evolution of zigzag single-walled carbon nanotubes under carbon ion incidence

    Science.gov (United States)

    Li, Huan; Tang, Xiaobin; Chen, Feida; Huang, Hai; Liu, Jian; Chen, Da

    2016-07-01

    The radiation damage and microstructure evolution of different zigzag single-walled carbon nanotubes (SWCNTs) were investigated under incident carbon ion by molecular dynamics (MD) simulations. The radiation damage of SWCNTs under incident carbon ion with energy ranging from 25 eV to 1 keV at 300 K showed many differences at different incident sites, and the defect production increased to the maximum value with the increase in incident ion energy, and slightly decreased but stayed fairly stable within the majority of the energy range. The maximum damage of SWCNTs appeared when the incident ion energy reached 200 eV and the level of damage was directly proportional to incident ion fluence. The radiation damage was also studied at 100 K and 700 K and the defect production decreased distinctly with rising temperature because radiation-induced defects would anneal and recombine by saturating dangling bonds and reconstructing carbon network at the higher temperature. Furthermore, the stability of a large-diameter tube surpassed that of a thin one under the same radiation environments.

  9. The abundant excess heat production during low energy nuclear reaction in the nano scale solid state the cold fusion, 14 years' legacy

    International Nuclear Information System (INIS)

    Woo, Tae Ho; Miley, George H.; Lipson, Andrei; Kim, Sung O.; Luo, Nie; Castano, Carlos H.

    2002-01-01

    The quite abundant excess heat and radioactive materials are found during the solid state reaction. This phenomenon has done during the Low Energy Nuclear Reaction (LENR) in the nano scale molecular structure electrodes and Hydrogen compound electrolytes. The Palladium (or Nickel) and Platinum are incorporated as the electrode and the Light Water (H 2 O) as the electrolyte. The excess heat was produced up to 40% in year 2001. The Alpha particles are also detected. The computer code, Coherent Lattice Accelerator Inter-Ionic Reaction Enhancer (CLAIRE) Code System, is constructed for the simulation. The 0.1 A of the distance between two the Hydrogen ion (proton) and Palladium nucleus is the critical point for the nuclear fusion reaction

  10. A computer program for external modes in complex ionic crystals (the rigid molecular-ion model)

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1978-01-01

    A computer program DISPR has been developed to calculate the external mode phonon dispersion relation in the harmonic approximation for complex ionic crystals using the rigid molecular ion model. A description of the program, the flow diagram and the required input information are given. A sample calculation for α-KNO 3 is presented. The program can handle any type of crystal lattice with any number of atoms and molecules per unit cell with suitable changes in dimension statements. (M.G.B.)

  11. Molecular Mechanisms of Ultrafiltration Membrane Fouling in Polymer-Flooding Wastewater Treatment: Role of Ions in Polymeric Fouling.

    Science.gov (United States)

    Liu, Guicai; Yu, Shuili; Yang, Haijun; Hu, Jun; Zhang, Yi; He, Bo; Li, Lei; Liu, Zhiyuan

    2016-02-02

    Polymer (i.e., anionic polyacrylamide (APAM)) fouling of polyvinylidene fluoride (PVDF) ultrafiltration (UF) membranes and its relationships to intermolecular interactions were investigated using atomic force microscopy (AFM). Distinct relations were obtained between the AFM force spectroscopy measurements and calculated fouling resistance over the concentration polarization layer (CPL) and gel layer (GL). The measured maximum adhesion forces (Fad,max) were closely correlated with the CPL resistance (Rp), and the proposed molecular packing property (largely based on the shape of AFM force spectroscopy curve) of the APAM chains was related to the GL resistance (Rg). Calcium ions (Ca(2+)) and sodium ions (Na(+)) caused more severe fouling. In the presence of Ca(2+), the large Rp corresponded to high foulant-foulant Fad,max, resulting in high flux loss. In addition, the Rg with Ca(2+) was minor, but the flux recovery rate after chemical cleaning was the lowest, indicating that Ca(2+) created more challenges in GL cleaning. With Na(+), the fouling behavior was complicated and concentration-dependent. The GL structures with Na(+), which might correspond to the proposed molecular packing states among APAM chains, played essential roles in membrane fouling and GL cleaning.

  12. He{sup 3+}{sub 2} and HeH{sup 2+} molecular ions in a strong magnetic field: The Lagrange-mesh approach

    Energy Technology Data Exchange (ETDEWEB)

    Olivares Pilón, Horacio, E-mail: holivare@ulb.ac.be [Physique Quantique, CP 165/82, Université Libre de Bruxelles, B 1050 Brussels (Belgium)

    2012-04-09

    Accurate calculations for the ground state of the molecular ions He{sup 3+}{sub 2} and HeH{sup 2+} placed in a strong magnetic field B≳10{sup 2} a.u. (≈2.35×10{sup 11} G) using the Lagrange-mesh method are presented. The Born–Oppenheimer approximation of zero order (infinitely massive centers) and the parallel configuration (molecular axis parallel to the magnetic field) are considered. Total energies are found with 9–10 s.d. The obtained results show that the molecular ions He{sup 3+}{sub 2} and HeH{sup 2+} exist at B>100 a.u. and B>1000 a.u., respectively, as predicted in Turbiner and López Vieyra (2007) while a saddle point in the potential curve appears for the first time at B∼80 a.u. and B∼740 a.u., respectively. -- Highlights: ► Application of the Lagrange-mesh method to two exotic molecular systems. ► He{sup 3+}{sub 2} and HeH{sup 2+} exist at B>100 a.u. and B>1000 a.u., respectively. ► Accurate results for the total energy. ► A saddle point in the potential appears at B∼80 a.u. and B∼740 a.u., respectively.

  13. Two-body molecular model for resonances in heavy ion reactions

    International Nuclear Information System (INIS)

    Abe, Y.

    1978-01-01

    It is necessary to develop qualitative arguments on resonance mechanisms, which will give an overview on occurrences of resonances in heavy ion reactions, and further to identify typical examples of nuclear molecules among existing experimental data. In section 2, qualitative arguments on resonance mechanisms are given by exemplifying the 12 C + 16 O system with the 3 - excitation of the 16 O nucleus. In section 3 a simple formulation in the coupled channel framework is given. Resonances in the 12 C - 16 O system, which has been observed well above the Coulomb barrier, are investigated in section 4. In section 5 an old, but not yet solved problem on resonances in the 12 C + 12 C system which have been observed at sub-Coulomb energies, is taken up along the nuclear molecular picture. Further discussions are given on a role of the 20 Ne-α channel along the present simple qualitative picture given in section 2, which can be extended to rearrangement channels. (Auth.)

  14. Characterization of ion Coulomb crystals in a linear Paul trap

    International Nuclear Information System (INIS)

    Okada, K.; Takayanagi, T.; Wada, M.; Ohtani, S.; Schuessler, H. A.

    2010-01-01

    We describe a simple and fast method for simulating observed images of ion Coulomb crystals. In doing so, cold elastic collisions between Coulomb crystals and virtual very light atoms are implemented in a molecular dynamics (MD) simulation code. Such an approach reproduces the observed images of Coulomb crystals by obtaining density plots of the statistics of existence of each ion. The simple method has the advantage of short computing time in comparison with previous calculation methods. As a demonstration of the simulation, the formation of a planar Coulomb crystal with a small number of ions has been investigated in detail in a linear ion trap both experimentally and by simulation. However, also large Coulomb crystals including up to 1400 ions have been photographed and simulated to extract the secular temperature and the number of ions. For medium-sized crystals, a comparison between experiments and calculations has been performed. Moreover, an MD simulation of the sympathetic cooling of small molecular ions was performed in order to test the possibility of extracting the temperature and the number of refrigerated molecular ions from crystal images of laser-cooled ions. Such information is basic to studying ultracold ion-molecule reactions using ion Coulomb crystals including sympathetically cooled molecular ions.

  15. Proton capture and loss in ion-molecule collisions

    International Nuclear Information System (INIS)

    Ibanez, S; Alessi, M; Zimmerman, V; Fregenal, D; Focke, P; Bernardi, G; Suarez, S

    2007-01-01

    We have measured proton distributions from the collision systems Ar + , Kr + on CH 4 molecular targets, searching for atom capture into the projectile continuum. Within the studied energy range (100 to 300 eV/u) we have not distinctive evidence of capture. A small contamination of ion beams with molecular ions as ArH + or KrH + , have shown to be enough to produce peak shaped structures at the projectile velocity. We, therefore, concentrate our study on proton loss from molecular ions in collision with several targets

  16. Probing Molecular Ions With Laser-Cooled Atomic Ions

    Science.gov (United States)

    2017-10-11

    1215 Jefferson Davis Highway, Suite 1204, Arlington VA, 22202-4302. Respondents should be aware that notwithstanding any other provision of law , no...multiphoton dissociation spectroscopy of CaH+ in a Coulomb crystal, and quantum logic spectroscopy of CaH+. The first two goals have been completed and the...dissociation technique benefits from larger ion number in a three- dimensional Coulomb crystal. We used this technique to measure the for the first time

  17. Ion sources for accelerators

    International Nuclear Information System (INIS)

    Alton, G.D.

    1974-01-01

    A limited review of low charge sate positive and negative ion sources suitable for accelerator use is given. A brief discussion is also given of the concepts underlying the formation and extraction of ion beams. Particular emphasis is placed on the technology of ion sources which use solid elemental or molecular compounds to produce vapor for the ionization process

  18. Vibrationally-resolved Charge Transfer of O^3+ Ions with Molecular Hydrogen

    Science.gov (United States)

    Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.

    2003-05-01

    Charge transfer processes due to collisions of ground state O^3+ ions with H2 are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. Vibrationally-resolved cross sections for energies between 0.1 eV/u and 2 keV/u using the infinite order sudden approximation (IOSA), vibrational sudden approximation (VSA), and electronic approximation (EA), but including Frank-Condon factors (the centroid approximation) will be presented. Comparison with existing experimental data for total cross sections shows best agreement with IOSA and discrepancies for VSA and EA. Triplet-singlet cross section ratios obtained with IOSA are found generally to be in harmony with experiment. JGW and PCS acknowledge support from NASA grant 11453.

  19. Composition of heavy ions in solar energetic particle events

    International Nuclear Information System (INIS)

    Fan, C.Y.; Gloeckler, G.

    1983-01-01

    Recent advances in determining the elemental, charge state, and isotopic composition of approximatelt 1 to 20 MeV per nucleon ions in solar energetic particle (SEP) events and outline our current understanding of the nature of solar and interplanetary processes which may explain the observations. Average values of relative abundances measured in a large number of SEP events were found to be roughly energy independent in the approx. 1 to approx. 20 MeV per nucleon range, and showed a systematic deviation from photospheric abundances which seems to be organized in terms of the first ionization potential of the ion. Direct measurements of the charge states of SEPs revealed the surprisingly common presence of energetic He(+) along with heavy ion with typically coronal ionization states. High resolution measurements of isotopic abundance ratios in a small number of SEP events showed these to be consistent with the universal composition except for the puzzling overabundance of the SEP(22)Ne/(20)Ne relative to this isotopes ratio in the solar wind. The broad spectrum of observed elemental abundance variations, which in their extreme result in composition anomalies characteristic of (3)He rich, heavy ion rich and carbon poor SEP events, along with direct measurements of the ionization states of SEPs provided essential information on the physical characteristics of, and conditions in the source regions, as well as important constraints to possible models for SEP production

  20. The abundant excess heat production during low energy nuclear reaction in the nano scale solid state the cold fusion, 14 years' legacy

    Energy Technology Data Exchange (ETDEWEB)

    Woo, Tae Ho; Miley, George H.; Lipson, Andrei; Kim, Sung O.; Luo, Nie; Castano, Carlos H. [The University of Illinois, Urbana (United States)

    2002-05-01

    The quite abundant excess heat and radioactive materials are found during the solid state reaction. This phenomenon has done during the Low Energy Nuclear Reaction (LENR) in the nano scale molecular structure electrodes and Hydrogen compound electrolytes. The Palladium (or Nickel) and Platinum are incorporated as the electrode and the Light Water (H{sub 2}O) as the electrolyte. The excess heat was produced up to 40% in year 2001. The Alpha particles are also detected. The computer code, Coherent Lattice Accelerator Inter-Ionic Reaction Enhancer (CLAIRE) Code System, is constructed for the simulation. The 0.1 A of the distance between two the Hydrogen ion (proton) and Palladium nucleus is the critical point for the nuclear fusion reaction.

  1. Terrestrial aurora: astrophysical laboratory for anomalous abundances in stellar systems

    Directory of Open Access Journals (Sweden)

    I. Roth

    2014-02-01

    Full Text Available The unique magnetic structure of the terrestrial aurora as a conduit of information between the ionosphere and magnetosphere can be utilized as a laboratory for physical processes at similar magnetic configurations and applied to various evolutionary phases of the solar (stellar system. The most spectacular heliospheric abundance enhancement involves the 3He isotope and selective heavy elements in impulsive solar flares. In situ observations of electromagnetic waves on active aurora are extrapolated to flaring corona in an analysis of solar acceleration processes of 3He, the only element that may resonate strongly with the waves, as well as heavy ions with specific charge-to-mass ratios, which may resonate weaker via their higher gyroharmonics. These results are applied to two observed anomalous astrophysical abundances: (1 enhanced abundance of 3He and possibly 13C in the late stellar evolutionary stages of planetary nebulae; and (2 enhanced abundance of the observed fossil element 26Mg in meteorites as a decay product of radioactive 26Al isotope due to interaction with the flare-energized 3He in the early solar system.

  2. New experiments in organic, fast-atom-bomdardment, and secondary-ion mass spectrometry

    International Nuclear Information System (INIS)

    DiDonato, G.C.

    1987-01-01

    The goal of research presented in this dissertation is the creative use of new ionization and instrumental techniques in mass spectrometry. This goal manifests itself in three areas of mass spectrometry. In the first portion, modern, state-of-the-art instrumentation and new experiments were used to re-examine the mass spectra of transition-metal acetates and acetylacetonates. High resolution, chemical ionization, negative chemical ionization, and extended-mass-range mass spectrometry uncovered a wealth of new gas-phase ionic species. Energy-resolved mass spectrometry/mass spectrometry was applied to the characterization of molecular and fragment ion first-row transition-metal acetylacetonates, and comprises the second portion of the thesis. Studies in fast-atom-bombardment mass spectrometry are the subject of the third portion of the dissertation. Since fast-atom bombardment samples a liquid matrix, absolute and relative abundances of sputtered secondary ions are influenced by solution chemistry. The design and construction of an imaging secondary-ion mass spectrometer is the subject of the final portion of the thesis. This instrument provides for direct mass-spectrometric analysis of thin-layer and paper chromatograms and electrophoretograms

  3. Diffusion and mobility of positive ions in sulphur hexafluoride

    International Nuclear Information System (INIS)

    Urquijo, J. de; Alvarez, I.; Cisneros, C.; Martinez, H.

    1988-01-01

    It is presented some recent results on the measurements of longitudinal difusion and mobility of positive ions in SF 6 . The experimental technique employed could determine the most abundant positive ion under electric discharge conditions. (A.C.A.S.) [pt

  4. Extraction of inhibitor-free metagenomic DNA from polluted sediments, compatible with molecular diversity analysis using adsorption and ion-exchange treatments.

    Science.gov (United States)

    Desai, Chirayu; Madamwar, Datta

    2007-03-01

    PCR inhibitor-free metagenomic DNA of high quality and high yield was extracted from highly polluted sediments using a simple remediation strategy of adsorption and ion-exchange chromatography. Extraction procedure was optimized with series of steps, which involved gentle mechanical lysis, treatment with powdered activated charcoal (PAC) and ion-exchange chromatography with amberlite resin. Quality of the extracted DNA for molecular diversity analysis was tested by amplifying bacterial 16S rDNA (16S rRNA gene) with eubacterial specific universal primers (8f and 1492r), cloning of the amplified 16S rDNA and ARDRA (amplified rDNA restriction analysis) of the 16S rDNA clones. The presence of discrete differences in ARDRA banding profiles provided evidence for expediency of the DNA extraction protocol in molecular diversity studies. A comparison of the optimized protocol with commercial Ultraclean Soil DNA isolation kit suggested that method described in this report would be more efficient in removing metallic and organic inhibitors, from polluted sediment samples.

  5. Recoil ions

    International Nuclear Information System (INIS)

    Cocke, C.L.; Olson, R.E.

    1991-01-01

    The collision of a fast moving heavy ion with a neutral atomic target can produce very highly charged but slowly moving target ions. This article reviews experimental and theoretical work on the production and use of recoil ions beyond the second ionization state by beams with specific energies above 0.5 MeV/amu. A brief historical survey is followed by a discussion of theoretical approaches to the problem of the removal of many electrons from a neutral target by a rapid, multiply charged projectile. A discussion of experimental techniques and results for total and differential cross sections for multiple ionization of atomic and molecular targets is given. Measurements of recoil energy are discussed. The uses of recoil ions for in situ spectroscopy of multiply charged ions, for external beams of slow, highly charged ions and in ion traps are reviewed. Some possible future opportunities are discussed. (orig.)

  6. Evaluation of secondary ion yield enhancement from polymer material by using TOF-SIMS equipped with a gold cluster ion source

    Energy Technology Data Exchange (ETDEWEB)

    Aimoto, K. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)]. E-mail: dm053502@cc.seikei.ac.jp; Aoyagi, S. [Department of Regional Development, Faculty of Life and Environmental Science, Shimane University, 1060 Nishikawatsu-cho, Matsue-shi, Shimane 690-8504 (Japan); Kato, N. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan); Iida, N. [ULVAC-PHI, Inc., 370 Enzo, Chigasaki, Kanagawa 253-0084 (Japan); Yamamoto, A. [ULVAC-PHI, Inc., 370 Enzo, Chigasaki, Kanagawa 253-0084 (Japan); Kudo, M. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)

    2006-07-30

    We investigated the enhancement of the secondary ion intensity in the TOF-SIMS spectra obtained by Au{sup +} and Au{sub 3} {sup +} bombardment in comparison with Ga{sup +} excitation using polymer samples with different molecular weight distributions. Since the polymer samples used in this experiment have a wide molecular weight distribution, the advantages of the gold cluster primary ion source over monoatomic ion could accurately be evaluated. It was observed that the degree of fragmentation decreased by the usage of cluster primary ion beam compared with monoatomic ion beam, which was observed as a shift of the intensity distribution in the spectra. It was also found out that the mass effect of Au{sup +} and Ga{sup +} as monoatomic primary ion, resulted in about 10-60 times of enhancement for both samples with different molecular distributions. On the other hand, the Au{sub 3} {sup +} bombardment caused intensity enhancement about 100-2600 compared with Ga{sup +} bombardment, depending on the mass range of the detected secondary ion species. The cluster primary ion effect of Au{sub 3} {sup +}, compared with Au{sup +}, therefore, was estimated to be about 10-45.

  7. The ISO spectrum of the planetary nebula NGC 6302 - II. Nebular abundances

    NARCIS (Netherlands)

    Pottasch, [No Value; Beintema, DA

    The ISO spectrum of NGC 6302 is used, in conjunction with the visible and ultraviolet spectrum, to determine the nebular composition. In addition to being considerably more accurate than previous determinations, the abundances of many more elements (and ions) can be found. A discussion of the

  8. Lignin as a Binder Material for Eco-Friendly Li-Ion Batteries

    Science.gov (United States)

    Lu, Huiran; Cornell, Ann; Alvarado, Fernando; Behm, Mårten; Leijonmarck, Simon; Li, Jiebing; Tomani, Per; Lindbergh, Göran

    2016-01-01

    The industrial lignin used here is a byproduct from Kraft pulp mills, extracted from black liquor. Since lignin is inexpensive, abundant and renewable, its utilization has attracted more and more attention. In this work, lignin was used for the first time as binder material for LiFePO4 positive and graphite negative electrodes in Li-ion batteries. A procedure for pretreatment of lignin, where low-molecular fractions were removed by leaching, was necessary to obtain good battery performance. The lignin was analyzed for molecular mass distribution and thermal behavior prior to and after the pretreatment. Electrodes containing active material, conductive particles and lignin were cast on metal foils, acting as current collectors and characterized using scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and galvanostatic charge-discharge cycles. Good reversible capacities were obtained, 148 mAh·g−1 for the positive electrode and 305 mAh·g−1 for the negative electrode. Fairly good rate capabilities were found for both the positive electrode with 117 mAh·g−1 and the negative electrode with 160 mAh·g−1 at 1C. Low ohmic resistance also indicated good binder functionality. The results show that lignin is a promising candidate as binder material for electrodes in eco-friendly Li-ion batteries. PMID:28773252

  9. Dissociation of the Phenylarsane Molecular Ion: A Theoretical Study

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sun Young; Choe, Joong Chul [Dongguk University, Seoul (Korea, Republic of)

    2010-09-15

    The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of H· were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of H{sub 2} was more favored than the loss of H·, but the H· loss competed with the H{sub 2} loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an α-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of H· and the losses of As· and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of [M-H]{sup +} and [M-H{sub 2}]{sup +·} were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

  10. Secondary electron emission of thin carbon foils under the impact of hydrogen atoms, ions and molecular ions, under energies within the MeV range

    International Nuclear Information System (INIS)

    Vidovic, Z.

    1997-06-01

    This work focuses on the study of the emission statistics of secondary electrons from thin carbon foils bombarded with H 0 , H 2 + and H 3 + projectiles in the 0.25-2.2 MeV energy range. The phenomenon of secondary electron emission from solids under the impact of swift ions is mainly due to inelastic interactions with target electrons. The phenomenological and theoretical descriptions, as well as a summary of the main theoretical models are the subject of the first chapter. The experimental set-up used to measure event by event the electron emission of the two faces of a thin carbon foil traversed by an energetic projectile is described in the chapter two. In this chapter are also presented the method and algorithms used to process experimental spectra in order to obtain the statistical distribution of the emitted electrons. Chapter three presents the measurements of secondary electron emission induced by H atoms passing through thin carbon foils. The secondary electron yields are studied in correlation with the emergent projectile charge state. We show the peculiar role of the projectile electron, whether it remains or not bound to the incident proton. The fourth chapter is dedicated to the secondary electron emission induced by H 2 + and H 3 + polyatomic ions. The results are interpreted in terms of collective effects in the interactions of these ions with solids. The role of the proximity of the protons, molecular ion fragments, upon the amplitude of these collective effects is evidenced from the study of the statistics of forward emission. These experiences allowed us to shed light on various aspects of atom and polyatomic ion inter-actions with solid surfaces. (author)

  11. Synchrotron-radiation experiments with recoil ions

    International Nuclear Information System (INIS)

    Levin, J.C.

    1989-01-01

    Studies of atoms, ions and molecules with synchrotron radiation have generally focused on measurements of properties of the electrons ejected during, or after, the photoionization process. Much can also be learned, however, about the atomic or molecular relaxation process by studies of the residual ions or molecular fragments following inner-shell photoionization. Measurements are reported of mean kinetic energies of highly charged argon, krypton, and xenon recoil ions produced by vacancy cascades following inner-shell photoionization using white and monochromatic synchrotron x radiation. Energies are much lower than for the same charge-state ions produced by charged-particle impact. The results may be applicable to design of future angle-resolved ion-atom collision experiments. Photoion charge distributions are presented and compared with other measurements and calculations. Related experiments with synchrotron-radiation produced recoil ion, including photoionization of stored ions and measurement of shakeoff in near-threshold excitation, are briefly discussed. 24 refs., 6 figs., 1 tab

  12. Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO

    Czech Academy of Sciences Publication Activity Database

    Bludský, Ota; Šilhan, Martin; Nachtigall, Petr

    2002-01-01

    Roč. 117, č. 20 (2002), s. 9298-9305 ISSN 0021-9606 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : vibrational spectra * solvated molecular ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.998, year: 2002

  13. The benchmark halo giant HD 122563: CNO abundances revisited with three-dimensional hydrodynamic model stellar atmospheres

    Science.gov (United States)

    Collet, R.; Nordlund, Å.; Asplund, M.; Hayek, W.; Trampedach, R.

    2018-04-01

    We present an abundance analysis of the low-metallicity benchmark red giant star HD 122563 based on realistic, state-of-the-art, high-resolution, three-dimensional (3D) model stellar atmospheres including non-grey radiative transfer through opacity binning with 4, 12, and 48 bins. The 48-bin 3D simulation reaches temperatures lower by ˜300-500 K than the corresponding 1D model in the upper atmosphere. Small variations in the opacity binning, adopted line opacities, or chemical mixture can cool the photospheric layers by a further ˜100-300 K and alter the effective temperature by ˜100 K. A 3D local thermodynamic equilibrium (LTE) spectroscopic analysis of Fe I and Fe II lines gives discrepant results in terms of derived Fe abundance, which we ascribe to non-LTE effects and systematic errors on the stellar parameters. We also determine C, N, and O abundances by simultaneously fitting CH, OH, NH, and CN molecular bands and lines in the ultraviolet, visible, and infrared. We find a small positive 3D-1D abundance correction for carbon (+0.03 dex) and negative ones for nitrogen (-0.07 dex) and oxygen (-0.34 dex). From the analysis of the [O I] line at 6300.3 Å, we derive a significantly higher oxygen abundance than from molecular lines (+0.46 dex in 3D and +0.15 dex in 1D). We rule out important OH photodissociation effects as possible explanation for the discrepancy and note that lowering the surface gravity would reduce the oxygen abundance difference between molecular and atomic indicators.

  14. New solar carbon abundance based on non-LTE CN molecular spectra

    International Nuclear Information System (INIS)

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

    1975-01-01

    A detailed non-LTE analysis of solar CN spectra strongly suggests a revised carbon abundance for the Sun. A value of log A/subc/=8.35plus-or-minus0.15 which is significantly lower than the presently accepted value of log A/subc/=8.55 is suggested. This revision may have important consequences in astrophysics

  15. Biomaterial imaging with MeV-energy heavy ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Seki, Toshio, E-mail: seki@sakura.nucleng.kyoto-u.ac.jp [Department of Nuclear Engineering, Kyoto Univ., Uji, Kyoto 611-0011 (Japan); CREST, Japan Science and Technology Agency (JST), Chiyoda, Tokyo 102-0075 (Japan); Wakamatsu, Yoshinobu; Nakagawa, Shunichiro [Department of Nuclear Engineering, Kyoto Univ., Uji, Kyoto 611-0011 (Japan); Aoki, Takaaki [Department of Electronic Science and Engineering, Kyoto Univ., Nishikyo, Kyoto 615-8510 (Japan); CREST, Japan Science and Technology Agency (JST), Chiyoda, Tokyo 102-0075 (Japan); Ishihara, Akihiko [Laboratory of Cell Biology and Life Science, Graduate School of Human and Environmental Studies, Kyoto Univ., Sakyo, Kyoto 606-8501 (Japan); Matsuo, Jiro [Quantum Science and Engineering Center, Kyoto Univ., Uji, Kyoto 611-0011 (Japan); CREST, Japan Science and Technology Agency (JST), Chiyoda, Tokyo 102-0075 (Japan)

    2014-08-01

    The spatial distribution of several chemical compounds in biological tissues and cells can be obtained with mass spectrometry imaging (MSI). In conventional secondary ion mass spectrometry (SIMS) with keV-energy ion beams, elastic collisions occur between projectiles and atoms of constituent molecules. The collisions produce fragments, making the acquisition of molecular information difficult. In contrast, ion beams with MeV-energy excite near-surface electrons and enhance the ionization of high-mass molecules; hence, SIMS spectra of fragment-suppressed ionized molecules can be obtained with MeV-SIMS. To compare between MeV and conventional SIMS, we used the two methods based on MeV and Bi{sub 3}-keV ions, respectively, to obtain molecular images of rat cerebellum. Conventional SIMS images of m/z 184 were clearly observed, but with the Bi{sub 3} ion, the distribution of the molecule with m/z 772.5 could be observed with much difficulty. This effect was attributed to the low secondary ion yields and we could not get many signal counts with keV-energy beam. On the other hand, intact molecular ion distributions of lipids were clearly observed with MeV-SIMS, although the mass of all lipid molecules was higher than 500 Da. The peaks of intact molecular ions in MeV-SIMS spectra allowed us to assign the mass. The high secondary ion sensitivity with MeV-energy heavy ions is very useful in biomaterial analysis.

  16. Biomaterial imaging with MeV-energy heavy ion beams

    International Nuclear Information System (INIS)

    Seki, Toshio; Wakamatsu, Yoshinobu; Nakagawa, Shunichiro; Aoki, Takaaki; Ishihara, Akihiko; Matsuo, Jiro

    2014-01-01

    The spatial distribution of several chemical compounds in biological tissues and cells can be obtained with mass spectrometry imaging (MSI). In conventional secondary ion mass spectrometry (SIMS) with keV-energy ion beams, elastic collisions occur between projectiles and atoms of constituent molecules. The collisions produce fragments, making the acquisition of molecular information difficult. In contrast, ion beams with MeV-energy excite near-surface electrons and enhance the ionization of high-mass molecules; hence, SIMS spectra of fragment-suppressed ionized molecules can be obtained with MeV-SIMS. To compare between MeV and conventional SIMS, we used the two methods based on MeV and Bi 3 -keV ions, respectively, to obtain molecular images of rat cerebellum. Conventional SIMS images of m/z 184 were clearly observed, but with the Bi 3 ion, the distribution of the molecule with m/z 772.5 could be observed with much difficulty. This effect was attributed to the low secondary ion yields and we could not get many signal counts with keV-energy beam. On the other hand, intact molecular ion distributions of lipids were clearly observed with MeV-SIMS, although the mass of all lipid molecules was higher than 500 Da. The peaks of intact molecular ions in MeV-SIMS spectra allowed us to assign the mass. The high secondary ion sensitivity with MeV-energy heavy ions is very useful in biomaterial analysis

  17. Ion-microprobe measurements of Mg, Ca, Ti and Fe isotopic ratios and trace element abundance in hibonite-bearing inclusions in primitive meteorites

    International Nuclear Information System (INIS)

    Fahey, A.J.

    1988-01-01

    This thesis reports the isotopic abundances of Mg, Ca, and Ti and rare earth element (REE) abundances in 19 hibonite-bearing inclusions from primative meteorites. The isotopic ratios of Fe were measured in one of the samples, Lance HH-1. These measurements were made by means of secondary ion mass spectrometry (CAMECA IMS-3f). The novel hardware and software developments that made this work possible are described in detail. The samples were studied in thin section in order to investigate the relationship between the inclusions and their mineralogical environments. Inclusions from a number of different meteorites, specifically, Mighei, Murray, Murchison, Lance, Efremovka, Vigarano, Qingzhen, Dhajala, and Semarkona, were studied. The isotopes of Ca and Ti show large and correlated abundance anomalies in their most neutron-rich isotopes, 48 Ca and 50 Ti. The largest anomalies among the samples studied here are in the Murray inclusion MY-F6, with a 4.6% deficit in 48 Ca and a 5.2% deficit in 50 Ti, and Lance HH-1, with 3.3% and 6.0% deficits in 48 Ca and 50 Ti respectively. Correlated excesses of 48 Ca and 50 Ti, up to 2.4% and 1.4% respectively, are found in some other samples studied here. The fact that there is a correlation of isotopic anomalies in two different elements is clear evidence for a nucleosynthetic origin of these effects. Various possibilities for the origin of these isotopic anomalies are discussed and it is shown that a Cosmic Chemical Memory-like model of the incomplete mixing of dust grains from one or several supernovae is sufficient to explain the data. Magnesium isotopes show excesses of 26 Mg, attributable to the in-situ decay of 26 Al, in 7 of these inclusions

  18. Analytical applications of ion exchangers

    CERN Document Server

    Inczédy, J

    1966-01-01

    Analytical Applications of Ion Exchangers presents the laboratory use of ion-exchange resins. This book discusses the development in the analytical application of ion exchangers. Organized into 10 chapters, this book begins with an overview of the history and significance of ion exchangers for technical purposes. This text then describes the properties of ion exchangers, which are large molecular water-insoluble polyelectrolytes having a cross-linked structure that contains ionic groups. Other chapters consider the theories concerning the operation of ion-exchange resins and investigate th

  19. DETECTION OF THE AMMONIUM ION IN SPACE

    International Nuclear Information System (INIS)

    Cernicharo, J.; Tercero, B.; Fuente, A.; Domenech, J. L.; Cueto, M.; Carrasco, E.; Herrero, V. J.; Tanarro, I.; Marcelino, N.; Roueff, E.; Gerin, M.; Pearson, J.

    2013-01-01

    We report on the detection of a narrow feature at 262816.73 MHz toward Orion and the cold prestellar core B1-bS which we attribute to the 1 0 -0 0 line of the deuterated ammonium ion, NH 3 D + . The observations were performed with the IRAM 30 m radio telescope. The carrier has to be a light molecular species as it is the only feature detected over 3.6 GHz of bandwidth. The hyperfine structure is not resolved, indicating a very low value for the electric quadrupolar coupling constant of nitrogen which is expected for NH 3 D + as the electric field over the N nucleus is practically zero. Moreover, the feature is right at the predicted frequency for the 1 0 -0 0 transition of the ammonium ion, 262817 ± 6 MHz (3σ), using rotational constants derived from new infrared data obtained in our laboratory in Madrid. The estimated column density is (1.1 ± 0.2) × 10 12 cm –2 . Assuming a deuterium enhancement similar to that of NH 2 D, we derive N(NH 4 + ) ≅ 2.6 × 10 13 cm –2 , i.e., an abundance for ammonium of a few 10 –11 .

  20. Recent activities at the ORNL multicharged ion research facility (MIRF)

    International Nuclear Information System (INIS)

    Meyer, F.W.; Bannister, M.E.; Hale, J.W.; Havener, C.C.; Krause, H.F.; Vane, C.R.; Deng, S.; Draganic, I.N.; Harris, P.R.

    2012-01-01

    Recent activities at the ORNL Multicharged Ion Research Facility (MIRF) are summarized. A brief summary of the MIRF high voltage (HV) platform and floating beam line upgrade is provided. An expansion of our research program to the use of molecular ion beams in heavy-particle and electron collisions, as well as in ion surface interactions is described, and a brief description is provided of the most recently added Ion Cooling and Characterization End-station (ICCE) trap. With the expansion to include molecular ion beams, the acronym MIRF for the facility, however, remains unchanged: 'M' can now refer to either 'Multicharged' or 'Molecular'. The paper is followed by the slides of the presentation. (authors)

  1. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  2. Molecular abundances and C/O ratios in chemically evolving planet-forming disk midplanes

    Science.gov (United States)

    Eistrup, Christian; Walsh, Catherine; van Dishoeck, Ewine F.

    2018-05-01

    Context. Exoplanet atmospheres are thought be built up from accretion of gas as well as pebbles and planetesimals in the midplanes of planet-forming disks. The chemical composition of this material is usually assumed to be unchanged during the disk lifetime. However, chemistry can alter the relative abundances of molecules in this planet-building material. Aims: We aim to assess the impact of disk chemistry during the era of planet formation. This is done by investigating the chemical changes to volatile gases and ices in a protoplanetary disk midplane out to 30 AU for up to 7 Myr, considering a variety of different conditions, including a physical midplane structure that is evolving in time, and also considering two disks with different masses. Methods: An extensive kinetic chemistry gas-grain reaction network was utilised to evolve the abundances of chemical species over time. Two disk midplane ionisation levels (low and high) were explored, as well as two different makeups of the initial abundances ("inheritance" or "reset"). Results: Given a high level of ionisation, chemical evolution in protoplanetary disk midplanes becomes significant after a few times 105 yr, and is still ongoing by 7 Myr between the H2O and the O2 icelines. Inside the H2O iceline, and in the outer, colder regions of the disk midplane outside the O2 iceline, the relative abundances of the species reach (close to) steady state by 7 Myr. Importantly, the changes in the abundances of the major elemental carbon and oxygen-bearing molecules imply that the traditional "stepfunction" for the C/O ratios in gas and ice in the disk midplane (as defined by sharp changes at icelines of H2O, CO2 and CO) evolves over time, and cannot be assumed fixed, with the C/O ratio in the gas even becoming smaller than the C/O ratio in the ice. In addition, at lower temperatures (C/O ratios of exoplanets to where and how the atmospheres have formed in a disk midplane, chemical evolution needs to be considered and

  3. Positive and negative ion mode comparison for the determination of DNA/peptide noncovalent binding sites through the formation of "three-body" noncovalent fragment ions.

    Science.gov (United States)

    Brahim, Bessem; Tabet, Jean-Claude; Alves, Sandra

    2018-02-01

    Gas-phase fragmentation of single strand DNA-peptide noncovalent complexes is investigated in positive and negative electrospray ionization modes.Collision-induced dissociation experiments, performed on the positively charged noncovalent complex precursor ions, have confirmed the trend previously observed in negative ion mode, i.e. a high stability of noncovalent complexes containing very basic peptidic residues (i.e. R > K) and acidic nucleotide units (i.e. Thy units), certainly incoming from the existence of salt bridge interactions. Independent of the ion polarity, stable noncovalent complex precursor ions were found to dissociate preferentially through covalent bond cleavages of the partners without disrupting noncovalent interactions. The resulting DNA fragment ions were found to be still noncovalently linked to the peptides. Additionally, the losses of an internal nucleic fragment producing "three-body" noncovalent fragment ions were also observed in both ion polarities, demonstrating the spectacular salt bridge interaction stability. The identical fragmentation patterns (regardless of the relative fragment ion abundances) observed in both polarities have shown a common location of salt bridge interaction certainly preserved from solution. Nonetheless, most abundant noncovalent fragment ions (and particularly three-body ones) are observed from positively charged noncovalent complexes. Therefore, we assume that, independent of the preexisting salt bridge interaction and zwitterion structures, multiple covalent bond cleavages from single-stranded DNA/peptide complexes rely on an excess of positive charges in both electrospray ionization ion polarities.

  4. LITERATURE SURVEY ON ISOTOPIC ABUNDANCE RATIO MEASUREMENTS - 2001-2005

    International Nuclear Information System (INIS)

    HOLDEN, N.E.

    2005-01-01

    Along with my usual weekly review of the published literature for new nuclear data, I also search for new candidates for best measurements of isotopic abundances from a single source. Most of the published articles, that I previously had found in the Research Library at the Brookhaven Lab, have already been sent to the members of the Atomic Weights Commission, by either Michael Berglund or Thomas Walczyk. In the last few days, I checked the published literature for any other articles in the areas of natural variations in isotopic abundance ratios, measurements of isotopic abundance ratios on samples of extra-terrestrial material and isotopic abundance ratio measurements performed using ICPMS instruments. Hopefully this information will be of interest to members of the Commission, the sub-committee on isotopic abundance measurements (SIAM), members of the former sub-committee on natural isotopic fractionation (SNIF), the sub-committee on extra-terrestrial isotope ratios (SETIR), the RTCE Task Group and the Guidelines Task Group, who are dealing with ICPMS and TIMS comparisons. In the following report, I categorize the publications in one of four areas. Measurements performed using either positive or negative ions with Thermal Ionization Mass Spectrometer, TIMS, instruments; measurements performed on Inductively Coupled Plasma Mass Spectrometer, ICPMS, instruments; measurements of natural variations of the isotopic abundance ratios; and finally measurements on extra-terrestrial samples with instrumentation of either type. There is overlap in these areas. I selected out variations and ET results first and then categorized the rest of the papers by TIMS and ICPMS

  5. Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study

    Directory of Open Access Journals (Sweden)

    M. Druchok

    2013-01-01

    Full Text Available We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12 in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in form of the radial distribution functions between nitrogen and carbon atoms of CH2 groups on the alkyltrimethylammonium ion, and the counterion species in the solution. The running coordination numbers between carbon atoms of surfactants and counterions are also calculated. We show that I- counterion exhibits the highest, and F- the lowest affinity to "bind" to the model surfactants. The results are discussed in view of the available experimental and simulation data for this and similar solutions.

  6. Ion irradiation of CH4-containing icy mixtures

    International Nuclear Information System (INIS)

    Baratta, G.A.; Domingo, M.; Ferini, G.; Leto, G.; Palumbo, M.E.; Satorre, M.A.; Strazzulla, G.

    2003-01-01

    We have studied by infrared absorption spectroscopy the effects of ion irradiation with 60 keV Ar 2+ ions on pure methane (CH 4 ) ice at 12 K and mixtures with water (H 2 O) and nitrogen (N 2 ). Ion irradiation, among other effects, causes the rupture of original molecular bonds and the formation of molecular species not present in the initial ice. Here we present the experimental results and discuss their astrophysical relevance

  7. Exploring the 13CO/C18O abundance ratio towards Galactic young stellar objects and HII regions

    Science.gov (United States)

    Areal, M. B.; Paron, S.; Celis Peña, M.; Ortega, M. E.

    2018-05-01

    Aims: Determining molecular abundance ratios is important not only for the study of Galactic chemistry, but also because they are useful to estimate physical parameters in a large variety of interstellar medium environments. One of the most important molecules for tracing the molecular gas in the interstellar medium is CO, and the 13CO/C18O abundance ratio is usually used to estimate molecular masses and densities of regions with moderate to high densities. Nowadays isotope ratios are in general indirectly derived from elemental abundances ratios. We present the first 13CO/C18O abundance ratio study performed from CO isotope observations towards a large sample of Galactic sources of different natures at different locations. Methods: To study the 13CO/C18O abundance ratio, we used 12CO J = 3 - 2 data obtained from the CO High-Resolution Survey, 13CO and C18O J = 3 - 2 data from the 13CO/C18O (J = 3 - 2) Heterodyne Inner Milky Way Plane Survey, and some complementary data extracted from the James Clerk Maxwell Telescope database. We analyzed a sample of 198 sources composed of young stellar objects (YSOs), and HII and diffuse HII regions as catalogued in the Red MSX Source Survey in 27.°5 ≤ l ≤ 46.°5 and |b|0.°5. Results: Most of the analyzed sources are located in the galactocentric distance range 4.0-6.5 kpc. We found that YSOs have, on average, lower 13CO/C18O abundance ratios than HII and diffuse HII regions. Taking into account that the gas associated with YSOs should be less affected by the radiation than in the case of the others sources, selective far-UV photodissociation of C18O is confirmed. The 13CO/C18O abundance ratios obtained in this work are systematically lower than those predicted from the known elemental abundance relations. These results will be useful in future studies of molecular gas related to YSOs and HII regions based on the observation of these isotopes.

  8. Depression of molecular emission in the line of sight of Sgr A West

    International Nuclear Information System (INIS)

    Fukui, Y.; Ogawa, H.; Deguchi, S.; Suzuki, H.

    1982-01-01

    The galatic center region has been mapped in the 4-mm emission lines of HCCCN (J = 8-7) and H 2 CO (JK-K+ = 1 01 -0 00 ) with a 1.5 arc min beam. The molecular lines are found to show depression in intensity in the line of sight of Sgr A West. Comparison with other molecular data indicates that NH 3 also shows a significant depression while HCN and HCO + show little sign of similar depression. Based on some density estimates we suggest that the depression means abnormally reduced abundance in HCCCN, NH 3 , and H 2 CO in the line of sight of Sgr A West. The difference in the degree of depression could be interpreted in terms of a time-dependent ion-molecule reaction scheme because HCO + and HCN are formed much more rapidly than the other molecules in the scheme

  9. Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles.

    Science.gov (United States)

    Uzun, Lokman; Uzek, Recep; Senel, Serap; Say, Ridvan; Denizli, Adil

    2013-08-01

    In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. Electron induced formation and stability of molecular and cluster ions in gas phase and superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Aleem, M. A.

    2010-01-01

    The present PhD thesis represents a broad range study of electron induced formation and stability of positive and negative ions in gas phase and superfluid helium nanodroplets. The molecules studied are of industrial, environmental, plasma and biological relevance. The knowledge obtained from the study provides new insight for the proper understanding and control on energetics and dynamics of the reactions involved in the formation and fragmentation processes of the studied molecules and clusters. The experiments are accomplished and investigated using mass spectrometric techniques for the formation of molecular and cluster ions using different mass spectrometers available in our laboratory. One part of the work is focused on electron-induced reactions of the molecules in gas phase. Especially focus is laid to electron attachment to the isomers of mononitrotolouene used as an additive to explosives. The fragile nature and high internal energy of these molecules has lead to extensive fragmentation following the ionisation process. Dissociative electron attachment to the three different isomers has shown different resonances and therefore this process can be utilized to explicitly distinguish these isomers. Anion efficiency curves of the isomers have been studied using effusive molecular beam source in combination with a hemispherical electron monochromator as well as a Nier-type ion source attached to a sector field mass spectrometer. The outcome of the experiment is a reliable and effective detection method highly desirable for environmental and security reasons. Secondly, dissociative electron ionization of acetylene and propene is studied and their data is directly related to the plasma modelling for plasma fusion and processing reactors. Temperature effects for dissociative electron attachment to halo-hydrocarbons are also measured using a trochoidal electron monochromator. The second part of the work is concerned with the investigation of electron

  11. Comparing Laser Desorption Ionization and Atmospheric Pressure Photoionization Coupled to Fourier Transform Ion Cyclotron Resonance Mass Spectrometry To Characterize Shale Oils at the Molecular Level

    Science.gov (United States)

    Cho, Yunjo; Jin, Jang Mi; Witt, Matthias; Birdwell, Justin E.; Na, Jeong-Geol; Roh, Nam-Sun; Kim, Sunghwan

    2013-01-01

    Laser desorption ionization (LDI) coupled to Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) was used to analyze shale oils. Previous work showed that LDI is a sensitive ionization technique for assessing aromatic nitrogen compounds, and oils generated from Green River Formation oil shales are well-documented as being rich in nitrogen. The data presented here demonstrate that LDI is effective in ionizing high-double-bond-equivalent (DBE) compounds and, therefore, is a suitable method for characterizing compounds with condensed structures. Additionally, LDI generates radical cations and protonated ions concurrently, the distribution of which depends upon the molecular structures and elemental compositions, and the basicity of compounds is closely related to the generation of protonated ions. This study demonstrates that LDI FT-ICR MS is an effective ionization technique for use in the study of shale oils at the molecular level. To the best of our knowledge, this is the first time that LDI FT-ICR MS has been applied to shale oils.

  12. A TEMPERATURE AND ABUNDANCE RETRIEVAL METHOD FOR EXOPLANET ATMOSPHERES

    International Nuclear Information System (INIS)

    Madhusudhan, N.; Seager, S.

    2009-01-01

    We present a new method to retrieve molecular abundances and temperature profiles from exoplanet atmosphere photometry and spectroscopy. We run millions of one-dimensional (1D) atmosphere models in order to cover the large range of allowed parameter space. In order to run such a large number of models, we have developed a parametric pressure-temperature (P-T) profile coupled with line-by-line radiative transfer, hydrostatic equilibrium, and energy balance, along with prescriptions for non-equilibrium molecular composition and energy redistribution. The major difference from traditional 1D radiative transfer models is the parametric P-T profile, which essentially means adopting energy balance only at the top of the atmosphere and not in each layer. We see the parametric P-T model as a parallel approach to the traditional exoplanet atmosphere models that rely on several free parameters to encompass unknown absorbers and energy redistribution. The parametric P-T profile captures the basic physical features of temperature structures in planetary atmospheres (including temperature inversions), and fits a wide range of published P-T profiles, including those of solar system planets. We apply our temperature and abundance retrieval method to the atmospheres of two transiting exoplanets, HD 189733b and HD 209458b, which have the best Spitzer and Hubble Space Telescope data available. For HD 189733b, we find efficient day-night redistribution of energy in the atmosphere, and molecular abundance constraints confirming the presence of H 2 O, CO, CH 4 , and CO 2 . For HD 209458b, we confirm and constrain the dayside thermal inversion in an average 1D temperature profile. We also report independent detections of H 2 O, CO, CH 4 , and CO 2 on the dayside of HD 209458b, based on six-channel Spitzer photometry. We report constraints for HD 189733b due to individual data sets separately; a few key observations are variable in different data sets at similar wavelengths. Moreover, a

  13. Precision Measurement of the Electron's Electric Dipole Moment Using Trapped Molecular Ions

    Science.gov (United States)

    Cairncross, William B.; Gresh, Daniel N.; Grau, Matt; Cossel, Kevin C.; Roussy, Tanya S.; Ni, Yiqi; Zhou, Yan; Ye, Jun; Cornell, Eric A.

    2017-10-01

    We describe the first precision measurement of the electron's electric dipole moment (de) using trapped molecular ions, demonstrating the application of spin interrogation times over 700 ms to achieve high sensitivity and stringent rejection of systematic errors. Through electron spin resonance spectroscopy on 180Hf 19F+ in its metastable 3Δ1 electronic state, we obtain de=(0.9 ±7. 7stat±1. 7syst)×10-29 e cm , resulting in an upper bound of |de|<1.3 ×10-28 e cm (90% confidence). Our result provides independent confirmation of the current upper bound of |de|<9.4 ×10-29 e cm [J. Baron et al., New J. Phys. 19, 073029 (2017), 10.1088/1367-2630/aa708e], and offers the potential to improve on this limit in the near future.

  14. Molecular nature of mutations induced by high-LET irradiation with argon and carbon ions in Arabidopsis thaliana

    International Nuclear Information System (INIS)

    Hirano, Tomonari; Kazama, Yusuke; Ohbu, Sumie; Shirakawa, Yuki; Liu Yang; Kambara, Tadashi; Fukunishi, Nobuhisa; Abe, Tomoko

    2012-01-01

    Linear energy transfer (LET) is an important parameter to be considered in heavy-ion mutagenesis. However, in plants, no quantitative data are available on the molecular nature of the mutations induced with high-LET radiation above 101–124 keV μm −1 . In this study, we irradiated dry seeds of Arabidopsis thaliana with Ar and C ions with an LET of 290 keV μm −1 . We analyzed the DNA alterations caused by the higher-LET radiation. Mutants were identified from the M 2 pools. In total, 14 and 13 mutated genes, including bin2, egy1, gl1, gl2, hy1, hy3–5, ttg1, and var2, were identified in the plants derived from Ar- and C-ions irradiation, respectively. In the mutants from both irradiations, deletion was the most frequent type of mutation; 13 of the 14 mutated genes from the Ar ion-irradiated plants and 11 of the 13 mutated genes from the C ion-irradiated plants harbored deletions. Analysis of junction regions generated by the 2 types of irradiation suggested that alternative non-homologous end-joining was the predominant pathway of repair of break points. Among the deletions, the proportion of large deletions (>100 bp) was about 54% for Ar-ion irradiation and about 64% for C-ion irradiation. Both current results and previously reported data revealed that the proportions of the large deletions induced by 290-keV μm −1 radiations were higher than those of the large deletions induced by lower-LET radiations (6% for 22.5–30.0 keV μm −1 and 27% for 101–124 keV μm −1 ). Therefore, the 290 keV μm −1 heavy-ion beams can effectively induce large deletions and will prove useful as novel mutagens for plant breeding and analysis of gene functions, particularly tandemly arrayed genes.

  15. Molecular nature of mutations induced by high-LET irradiation with argon and carbon ions in Arabidopsis thaliana

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Tomonari; Kazama, Yusuke [Nishina Center for Accelerator-Based Science, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Innovation Center, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Ohbu, Sumie; Shirakawa, Yuki; Liu Yang; Kambara, Tadashi; Fukunishi, Nobuhisa [Nishina Center for Accelerator-Based Science, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Abe, Tomoko, E-mail: tomoabe@riken.jp [Nishina Center for Accelerator-Based Science, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Innovation Center, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2012-07-01

    Linear energy transfer (LET) is an important parameter to be considered in heavy-ion mutagenesis. However, in plants, no quantitative data are available on the molecular nature of the mutations induced with high-LET radiation above 101-124 keV {mu}m{sup -1}. In this study, we irradiated dry seeds of Arabidopsis thaliana with Ar and C ions with an LET of 290 keV {mu}m{sup -1}. We analyzed the DNA alterations caused by the higher-LET radiation. Mutants were identified from the M{sub 2} pools. In total, 14 and 13 mutated genes, including bin2, egy1, gl1, gl2, hy1, hy3-5, ttg1, and var2, were identified in the plants derived from Ar- and C-ions irradiation, respectively. In the mutants from both irradiations, deletion was the most frequent type of mutation; 13 of the 14 mutated genes from the Ar ion-irradiated plants and 11 of the 13 mutated genes from the C ion-irradiated plants harbored deletions. Analysis of junction regions generated by the 2 types of irradiation suggested that alternative non-homologous end-joining was the predominant pathway of repair of break points. Among the deletions, the proportion of large deletions (>100 bp) was about 54% for Ar-ion irradiation and about 64% for C-ion irradiation. Both current results and previously reported data revealed that the proportions of the large deletions induced by 290-keV {mu}m{sup -1} radiations were higher than those of the large deletions induced by lower-LET radiations (6% for 22.5-30.0 keV {mu}m{sup -1} and 27% for 101-124 keV {mu}m{sup -1}). Therefore, the 290 keV {mu}m{sup -1} heavy-ion beams can effectively induce large deletions and will prove useful as novel mutagens for plant breeding and analysis of gene functions, particularly tandemly arrayed genes.

  16. ICP-oa TOFMS utilisation to determine the Gd isotopic abundance in gadolinium nitrate

    International Nuclear Information System (INIS)

    Dragomir, M.; Ohai, D.; Dumitrescu, I.; Furtuna, I.

    2010-01-01

    This paper is describes the development of a method that should permit the determination of isotope abundance of gadolinium in gadolinium nitrate, used as burnable poison at Cernavoda NPP. To determine the isotopic abundance of gadolinium the inductively coupled plasma orthogonal acceleration time-of-flight mass spectrometer (ICP-oa TOFMS) was used. The ICP-oa TOFMS allows the elimination of noise associated with instrumental drift and instability (flicker noise). The absence of flicker noise in the ICP-oa TOFMS means that the isotope ratios can be measured up to the statistical limit of ion counting. With TOFMS, each spectrum acquired represents signals from ions extracted from the plasma during the same time interval, formed from identical plasma and sample introduction events. Therefore, the ICP-oa TOFMS, Optimass 8000, has been successfully used for isotope ratio measurements of Gd in gadolinium nitrate [Gd (NO 3 ) 3 x 6H 2 O] sample solutions. (authors)

  17. Abundance analysis from the UV spectrum of the He-w star HR 6000

    International Nuclear Information System (INIS)

    Castelli, F.; Cornachin, M.; Morossi, C.; Hack, M.

    1984-01-01

    A high resolution spectrum of the He-w star HR 6000, covering the SW and LW regions, has been analysed. A fully line-blanketed model atmosphere with parameters Tsub(e) = 14000 K, log g = 4, microturbulence xi = 2 km.s -1 has been adopted. This model is in agreement with the photometric data and yields the same abundance for the Fe II and Fe III ions. By using the synthetic spectrum method we compared the observed lines with the computed ones. We find an underabundance of C, Al Si, Mg, S, Sc, Co, Ni, Zn and an overabundance of Be, P, Cl, Ti, Mn, Fe, Ga. B, O, Cr have nearly solar abundances. Circumstellar (or interstellar) shortward-shifted components affect the strong resonance lines of the following ions: C II(1) lambda 1334.535, O I(2) lambda 1302.074,Mg II(1) lambda 2795.523, lambda 2802.698, Si II(3) lambda 1304.369, Fe II(1) lambda 2599.395

  18. SnSe2 Two Dimensional Anodes for Advanced Sodium Ion Batteries

    KAUST Repository

    Zhang, Fan

    2017-01-01

    Sodium-ion batteries (SIBs) are considered as a promising alternative to lithium-ion batteries (LIBs) for large-scale renewable energy storage units due to the abundance of sodium resource and its low cost. However, the development of anode

  19. Upper limits to the reaction rate coefficients of C(n)(-) and C(n)H(-) (n = 2, 4, 6) with molecular hydrogen.

    Science.gov (United States)

    Endres, Eric S; Lakhmanskaya, Olga; Hauser, Daniel; Huber, Stefan E; Best, Thorsten; Kumar, Sunil S; Probst, Michael; Wester, Roland

    2014-08-21

    In the interstellar medium (ISM) ion–molecule reactions play a key role in forming complex molecules. Since 2006, after the radioastronomical discovery of the first of by now six interstellar anions, interest has grown in understanding the formation and destruction pathways of negative ions in the ISM. Experiments have focused on reactions and photodetachment of the identified negatively charged ions. Hints were found that the reactions of CnH(–) with H2 may proceed with a low (rate [Eichelberger, B.; et al. Astrophys. J. 2007, 667, 1283]. Because of the high abundance of molecular hydrogen in the ISM, a precise knowledge of the reaction rate is needed for a better understanding of the low-temperature chemistry in the ISM. A suitable tool to analyze rare reactions is the 22-pole radiofrequency ion trap. Here, we report on reaction rates for Cn(–) and CnH(–) (n = 2, 4, 6) with buffer gas temperatures of H2 at 12 and 300 K. Our experiments show the absence of these reactions with an upper limit to the rate coefficients between 4 × 10(–16) and 5 × 10(–15) cm(3) s(–1), except for the case of C2(–), which does react with a finite rate with H2 at low temperatures. For the cases of C2H(–) and C4H(–), the experimental results were confirmed with quantum chemical calculations. In addition, the possible influence of a residual reactivity on the abundance of C4H(–) and C6H(–) in the ISM were estimated on the basis of a gas-phase chemical model based on the KIDA database. We found that the simulated ion abundances are already unaffected if reaction rate coefficients with H2 were below 10(–14) cm(3) s(–1).

  20. Sink or Swim: Ions and Organics at the Ice-Air Interface.

    Science.gov (United States)

    Hudait, Arpa; Allen, Michael T; Molinero, Valeria

    2017-07-26

    The ice-air interface is an important locus of environmental chemical reactions. The structure and dynamics of the ice surface impact the uptake of trace gases and kinetics of reactions in the atmosphere and snowpack. At tropospheric temperatures, the ice surface is partially premelted. Experiments indicate that ions increase the liquidity of the ice surface but hydrophilic organics do not. However, it is not yet known the extent of the perturbation solutes induce at the ice surface and what is the role of the disordered liquid-like layer in modulating the interaction between solutes and their mobility and aggregation at the ice surface. Here we use large-scale molecular simulations to investigate the effect of ions and glyoxal, one of the most abundant oxygenated volatile organic compounds in the atmosphere, on the structure, dynamics, and solvation properties of the ice surface. We find that the premelted surface of ice has unique solvation properties, different from those of liquid water. The increase in surface liquidity resulting from the hydration of ions leads to a water-mediated attraction of ions at the ice surface. Glyoxal molecules, on the other hand, perturb only slightly the surface of ice and do not experience water-driven attraction. They nonetheless accumulate as dry agglomerates at the ice surface, driven by direct interactions between the organic molecules. The enhanced attraction and clustering of ions and organics at the ice surface may play a significant role in modulating the mechanism and rate of heterogeneous chemical reactions occurring at the surface of atmospheric ice particles.

  1. Three-dimensional ordering of cold ion beams in a storage ring: A molecular-dynamics simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Yuri, Yosuke, E-mail: yuri.yosuke@jaea.go.jp [Takasaki Advanced Radiation Research Institute, Japan Atomic Energy Agency, 1233 Watanuki-machi Takasaki, Gunma 370-1292 Japan (Japan)

    2015-06-29

    Three-dimensional (3D) ordering of a charged-particle beams circulating in a storage ring is systematically studied with a molecular-dynamics simulation code. An ion beam can exhibit a 3D ordered configuration at ultralow temperature as a result of powerful 3D laser cooling. Various unique characteristics of the ordered beams, different from those of crystalline beams, are revealed in detail, such as the single-particle motion in the transverse and longitudinal directions, and the dependence of the tune depression and the Coulomb coupling constant on the operating points.

  2. Composition of heavy ions in solar energetic particle events

    International Nuclear Information System (INIS)

    Fan, C.Y.; Gloeckler, G.

    1983-01-01

    The elemental, charge state, and isotopic composition of approximately 1 to 20 MeV per nucleon ions in solar energetic particle (SEP) events was determined and current understanding of the nature of solar and interplanetary processes which may explain the observations are outlined. The composition within individual SEP events may vary both with time and energy, and will in general be different from that in other SEP events. Average values of relative abundances measured in a large number of SEP events, however are found to be roughly energy independent in the approximately 1 to approximately 20 MeV per nucleon range, and show a systematic deviation from photospheric abundances which seem to be organized in terms of the first ionization potential of the ion. Direct measurements of the charge states of SEPs have revealed the surprisingly common presence of energetic He(+) along with heavy ions with typical coronal ionization states. High resolution measurements of isotopic abundance ratios in a small number of SEP events show these to be consistent with the universal composition except for the puzzling overabundance of the SEP Ne-22 relative to this isotopes ratio in the solar wind

  3. Experimental atomic and molecular physics research

    International Nuclear Information System (INIS)

    Anon.

    1980-01-01

    The Atomic Physics research in the Physics Division consists of five ongoing experimental programs: dissociation and other interactions of energetic molecular ions in solid and gaseous targets; beam-foil research and collision dynamics of heavy ions; photoionization-photoelectron research; spectroscopy of free atoms and molecules, high precision laser-rf double-resonance spectroscopy with atomic and molecular beams; and Moessbauer effect research

  4. Ion-Exchange Sample Displacement Chromatography as a Method for Fast and Simple Isolation of Low- and High-Abundance Proteins from Complex Biological Mixtures

    Directory of Open Access Journals (Sweden)

    Martina Srajer Gajdosik

    2014-01-01

    Full Text Available Sample displacement chromatography (SDC in reversed phase and ion-exchange modes was introduced at the end of 1980s. This chromatographic method was first used for preparative purification of synthetic peptides, and subsequently adapted for protein fractionation, mainly in anion-exchange mode. In the past few years, SDC has been successfully used for enrichment of low- and medium-abundance proteins from complex biological fluids on both monolithic and bulk chromatographic supports. If aqueous mobile phase is used with the application of mild chromatographic conditions, isolated proteins are not denatured and can also keep their biological activity. In this paper, the use of SDC in anion-exchange mode on a high-capacity chromatographic resin for separation of proteins from complex biological mixtures such as human plasma is demonstrated. By use of three and more columns coupled in series during sample application, and subsequent parallel elution of detached columns, additional separation of bound proteins was achieved. Highly enriched human serum albumin fraction and a number of physiologically active medium- and low-abundance proteins could be fractionated and detected by electrospray ionization tandem mass spectrometry (ESI-MS/MS and matrix assisted laser desorption/ionization time-of-flight tandem mass spectrometry (MALDI-TOF/TOF-MS. The use of the aforementioned columns that can be sanitized with 1 M sodium hydroxide for further application of SDC in biotechnology and food technology was discussed.

  5. Molecular pharmacology of cell receptors for cardiac glycosides, opiates, ACTH and ion channel modulators

    Energy Technology Data Exchange (ETDEWEB)

    Hnatowich, M R

    1986-01-01

    The influence of light and oxygen on molecular interactions between the artificial food dye, erythrosine (ERY), and (/sup 3/H)ouabain ((/sup 3/H)OUA) binding sites on (Na/sup +/ + K/sup +/)-ATPase in rat brain and guinea pig heart was investigated. Putative endogenous digitalis-like factors (DLF's) were studied in four in vitro assays for cardiac glycosides. (/sup 3/H)Etorphine binding was characterized in rat brain homogenates, depleted of opioids, from animals acutely and chronically treated with morphine and naloxone, and either unstressed or cold-restraint-stressed. Binding sites for the ion channel modulators (/sup 3/H)verapamil ((/sup 3/H)VER) and (/sup 3/H) phencyclidine ((/sup 3/H)PCP) were characterized in rat brain.

  6. Linking the Molecular Signature of Heteroatomic Dissolved Organic Matter to Watershed Characteristics in World Rivers.

    Science.gov (United States)

    Wagner, Sasha; Riedel, Thomas; Niggemann, Jutta; Vähätalo, Anssi V; Dittmar, Thorsten; Jaffé, Rudolf

    2015-12-01

    Large world rivers are significant sources of dissolved organic matter (DOM) to the oceans. Watershed geomorphology and land use can drive the quality and reactivity of DOM. Determining the molecular composition of riverine DOM is essential for understanding its source, mobility and fate across landscapes. In this study, DOM from the main stem of 10 global rivers covering a wide climatic range and land use features was molecularly characterized via ultrahigh-resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). FT-ICR mass spectral data revealed an overall similarity in molecular components among the rivers. However, when focusing specifically on the contribution of nonoxygen heteroatomic molecular formulas (CHON, CHOS, CHOP, etc.) to the bulk molecular signature, patterns relating DOM composition and watershed land use became apparent. Greater abundances of N- and S-containing molecular formulas were identified as unique to rivers influenced by anthropogenic inputs, whereas rivers with primarily forested watersheds had DOM signatures relatively depleted in heteroatomic content. A strong correlation between cropland cover and dissolved black nitrogen was established when focusing specifically on the pyrogenic class of compounds. This study demonstrated how changes in land use directly affect downstream DOM quality and could impact C and nutrient cycling on a global scale.

  7. Silicene for Na-ion battery applications

    KAUST Repository

    Zhu, Jiajie

    2016-08-19

    Na-ion batteries are promising candidates to replace Li-ion batteries in large scale applications because of the advantages in natural abundance and cost of Na. Silicene has potential as the anode in Li-ion batteries but so far has not received attention with respect to Na-ion batteries. In this context, freestanding silicene, a graphene-silicene-graphene heterostructure, and a graphene-silicene superlattice are investigated for possible application in Na-ion batteries, using first-principles calculations. The calculated Na capacities of 954mAh/g for freestanding silicene and 730mAh/g for the graphenesilicene superlattice (10% biaxial tensile strain) are highly competitive and potentials of >0.3 V against the Na/Na potential exceed the corresponding value of graphite. In addition, the diffusion barriers are predicted to be <0.3 eV.

  8. Mass spectrum of secondary ions knocked-out from copper surface by argon ion beam

    International Nuclear Information System (INIS)

    Koval', A.G.; Bobkov, V.V.; Klimovskij, Yu.A.; Fogel', Ya.M.

    1976-01-01

    The mass-spectrum of secondary ions was studied within a mass range of 1-400. The ions were knocked-out by the beam of ions Ar + from the copper surface with different content of oxygen and sulphur solved in the volume. The studies were conducted at three temperatures of the target. The atomic and molecular ions of the metal matrix, volumetric impurities of metal and ions of chemical compounds molecules of the metal under study with gas particles adsorbed on its surface and atoms of the metal volumetric admixtures may be observed in the mass spectrum. Detection of secondary ions of the copper multi-atomic complexes and ions of these complexes compounds with the adsorbed molecules is of interest

  9. A simple theory of LET spectra of heavy ion beams

    International Nuclear Information System (INIS)

    Wilson, J.W.; Townsend, L.W.; Schimmerling, W.; Norbury, J.W.; Wong, M.; Badavi, F.

    1985-01-01

    The transition of high energy ion beams through extended matter is of considerable interest to the space program as well as radiobiology and medical therapy. The transition is defined in terms of various atomic/molecular and nuclear cross sections in a Boltzmann-like equation. One dimensional solutions are derived herein from which LET spectra are derived for secondary fragments. Such LET spectra are fundamental to the evaluation of beam quality, biological effects, and radiation shield effectiveness. Sensitivity of LET spectral distributions to uncertainty in physical parameters such as the isotopic fragmentation parameters, fragment mass, and absorption cross section is established for a number of ion beams. The main limitation in LET studies is the paucity of both elemental and isotopic fragmentation data. The elemental fragmentation data is more readily available because of its simple experimental procedures. It has been suggested by some that natural abundance ratios should be used with the elemental cross sections but this leads to an order-of-magnitude error in LET spectra in many cases. Very few examples of isotopic fragmentation measurements are available. Although major advances in nuclear fragmentation theory have been made, we must await more extensive isotopic fragmentation experiments for final validation

  10. Ion beam effects in organic molecular solids and polymers

    International Nuclear Information System (INIS)

    Venkatesan, T.; Calcagno, L.; Elman, B.S.; Foti, G.

    1987-01-01

    In general ion implantation leads to irreversible changes in organic films and hence it is important to understand the damage mechanisms in these solids. Most of the technology based on irradiation effects in organics must somehow make use of the fact that the chemistry of the organic films is easily changed. This chapter is organized to explore the various ion induced chemical changes in the organic films followed by a description of the optical and electrical property changes produced in the films due to the ion irradiation

  11. Molecular pathophysiology of cerebral edema

    Science.gov (United States)

    Gerzanich, Volodymyr; Simard, J Marc

    2015-01-01

    Advancements in molecular biology have led to a greater understanding of the individual proteins responsible for generating cerebral edema. In large part, the study of cerebral edema is the study of maladaptive ion transport. Following acute CNS injury, cells of the neurovascular unit, particularly brain endothelial cells and astrocytes, undergo a program of pre- and post-transcriptional changes in the activity of ion channels and transporters. These changes can result in maladaptive ion transport and the generation of abnormal osmotic forces that, ultimately, manifest as cerebral edema. This review discusses past models and current knowledge regarding the molecular and cellular pathophysiology of cerebral edema. PMID:26661240

  12. Secondary ions produced from condensed rare gas targets under highly charged MeV/amu heavy ion bombardment

    International Nuclear Information System (INIS)

    Tawara, H.; Tonuma, T.; Kumagai, H.; Matsuo, T.

    1994-01-01

    Secondary ions produced from condensed rare gas targets are observed under MeV/amu, highly charged, heavy ion impact. The intensities of the observed cluster ions decrease smoothly as the cluster sizes become large but show some discontinuities at particular sizes of cluster ions. This seems to be closely related to the stabilities of cluster ion structures. It is also noted that very few doubly charged or practically no triply/higher charged ions have been observed, in sharp contrast to that of some condensed molecular targets. (orig.)

  13. Specific Ion Effects in Cholesterol Monolayers

    Directory of Open Access Journals (Sweden)

    Teresa Del Castillo-Santaella

    2016-05-01

    Full Text Available The interaction of ions with interfaces and, in particular, the high specificity of these interactions to the particular ions considered, are central questions in the field of surface forces. Here we study the effect of different salts (NaI, NaCl, CaCl2 and MgCl2 on monolayers made of cholesterol molecules, both experimentally (surface area vs. lateral pressure isotherms measured by a Langmuir Film Balance and theoretically (molecular dynamics (MD all-atomic simulations. We found that surface isotherms depend, both quantitatively and qualitatively, on the nature of the ions by altering the shape and features of the isotherm. In line with the experiments, MD simulations show clear evidences of specific ionic effects and also provide molecular level details on ion specific interactions with cholesterol. More importantly, MD simulations show that the interaction of a particular ion with the surface depends strongly on its counterion, a feature ignored so far in most theories of specific ionic effects in surface forces.

  14. Properties of the outer regions of spiral disks: abundances, colors and ages

    Science.gov (United States)

    Mollá, Mercedes; Díaz, Angeles I.; Gibson, Brad K.; Cavichia, Oscar; López-Sánchez, Ángel-R.

    2017-03-01

    We summarize the results obtained from our suite of chemical evolution models for spiral disks, computed for different total masses and star formation efficiencies. Once the gas, stars and star formation radial distributions are reproduced, we analyze the Oxygen abundances radial profiles for gas and stars, in addition to stellar averaged ages and global metallicity. We examine scenarios for the potential origin of the apparent flattening of abundance gradients in the outskirts of disk galaxies, in particular the role of molecular gas formation prescriptions.

  15. Molecular Dications in Planetary Atmospheric Escape

    Directory of Open Access Journals (Sweden)

    Stefano Falcinelli

    2016-08-01

    Full Text Available Fundamental properties of multiply charged molecular ions, such as energetics, structure, stability, lifetime and fragmentation dynamics, are relevant to understand and model the behavior of gaseous plasmas as well as ionosphere and astrophysical environments. Experimental determinations of the Kinetic Energy Released (KER for ions originating from dissociations reactions, induced by Coulomb explosion of doubly charged molecular ions (molecular dications produced by double photoionization of CO2, N2O and C2H2 molecules of interest in planetary atmospheres, are reported. The KER measurement as a function of the ultraviolet (UV photon energy in the range of 28–65 eV was extracted from the electron-ion-ion coincidence spectra obtained by using tunable synchrotron radiation coupled with ion imaging techniques at the ELETTRA Synchrotron Light Laboratory Trieste, Italy. These experiments, coupled with a computational analysis based on a Monte Carlo trajectory simulation, allow assessing the probability of escape for simple ionic species in the upper atmosphere of Mars, Venus and Titan. The measured KER in the case of H+, C+, CH+, CH2+, N+, O+, CO+, N2+ and NO+ fragment ions range between 1.0 and 5.5 eV, being large enough to allow these ionic species to participate in the atmospheric escape from such planets into space. In the case of Mars, we suggest a possible explanation for the observed behavior of the O+ and CO22+ ion density profiles.

  16. Ab initio study of isomerism in molecular Li2AB+ ions with 12 and 14 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of potential energy surfaces (PES) of molecular ions Li 2 AB + with 12 and 14 valence electrons have been made in the framework of approximations MP2/6-31G*//HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/6-31*//MP2/6-31G*+ZPE(MP2/6-31G*). The following most favourable structures have been found: a double-terminal linear for LiNO + (a triplet); a plane bicyclic one for Li 2 OF + , Li 2 SCl + , Li 2 NO + (a singlet) and Li 2 PS + (a singlet), where both cations are coordinated to A-B bond; rectangular (T-shaped) for Li 2 OCl + and SFLi + , as well as for LiNS + and POLi 2 + ions in singlet and triplet states; in the form of a half-opened butterfly for Li 2 PS + (a triplet) and Li 2 SCl +

  17. Conformational changes and slow dynamics through microsecond polarized atomistic molecular simulation of an integral Kv1.2 ion channel

    DEFF Research Database (Denmark)

    Bjelkmar, Pär; Niemelä, Perttu S; Vattulainen, Ilpo

    2009-01-01

    transitions occur in membrane proteins-not to mention numerous applications in drug design. Here, we present a full 1 micros atomic-detail molecular dynamics simulation of an integral Kv1.2 ion channel, comprising 120,000 atoms. By applying 0.052 V/nm of hyperpolarization, we observe structural rearrangements......Structure and dynamics of voltage-gated ion channels, in particular the motion of the S4 helix, is a highly interesting and hotly debated topic in current membrane protein research. It has critical implications for insertion and stabilization of membrane proteins as well as for finding how...... and significant thinning of the membrane also observed in experiments, this provides additional support for the predictive power of microsecond-scale membrane protein simulations....

  18. Structure of cometary atmospheres. II. Ion distribution

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, M [Tokyo Univ. (Japan). Inst. of Space and Aeronautical Science

    1976-04-01

    The distributions of various kinds of molecular ions in the atmospheres of new and old comets made up from dirty ice of the second kind (H/sub 2/O ice and hydrate clathrates of CO and N/sub 2/) have been computed at various heliocentric distances, by taking into account photoionization, ion-molecular reactions, electron-ion recombinations, and some transport effects. The results have been compared with observations and other computations. It is argued that dirty ice of the second kind model will impose a restriction on the theory of the origin of the solar system.

  19. Photofragmentation spectroscopy of stored molecular ions at the dissociation limit; Photofragmentationsspektroskopie gespeicherter Molekuelionen an der Dissoziationsschwelle

    Energy Technology Data Exchange (ETDEWEB)

    Hechtfischer, U.

    2000-07-01

    Photofragmentation spectroscopy is a sensitive probe for nonadiabatic interactions in molecular dissociation, but for molecular ions detection and analysis of spectra are often hampered by the internal excitations of the ion beam. Therefore, near-threshold photofragmentation of CH{sup +} and OH{sup +} was studied in a heavy-ion storage ring where the ions rovibronically relax to room temperature within a few seconds. In the CH{sup +} spectrum, the Feshbach resonances between the fine-structure levels of the C{sup +} fragment were observed for the first time, the complex lineshapes indicating strong nonadiabatic couplings between the potentials. By a standard single-channel analysis, the spectrum was partially assigned and a more precise dissociation energy was deduced. The complete analysis was possible by multichannel close-coupling calculations only and yielded the vibrational defects of all coupled potentials. Furthermore, improved empirical potentials were constructed by an IPA approach, and conclusions on the reverse radiative association process in interstellar clouds were drawn. In OH{sup +}, numerous photofragmentation resonances were observed for both neutral and ionic oxygen fragments and assigned to the highest bound levels of the A{sup 3}II curve. In contrast to CH{sup +}, OH{sup +} hardly shows any multichannel behavior. (orig.) [German] Photofragmentationsspektroskopie ist eine empfindliche Sonde fuer nichtadiabatische Wechselwirkungen bei der Dissoziation von Molekuelen, aber bei Molekuelionen erschweren haeufig die internen Anregungen des Ionenstrahls Messung und Analyse der Spektren. Deshalb wurde hier die schwellennahe Photofragmentation von CH{sup +}- und OH{sup +}-Molekuelionen in einem Schwerionenspeicherring untersucht, wo die Ionen rovibronisch innerhalb von Sekunden Raumtemperatur annehmen. Im CH{sup +}-Spektrum wurden so erstmals die Feshbach-Resonanzen zwischen den Feinstrukturniveaus des C{sup +}-Fragments direkt beobachtet, deren

  20. Sequence-dependent separation of trinucleotides by ion-interaction reversed-phase liquid chromatography A structure-retention study assisted by soft-modelling and molecular dynamics

    Czech Academy of Sciences Publication Activity Database

    Mikulášek, K.; Jaroň, Kamil S.; Kulhánek, P.; Bittová, M.; Havliš, J.

    2016-01-01

    Roč. 1469, October (2016), s. 88-95 ISSN 0021-9673 Institutional support: RVO:68081766 Keywords : Sequence-dependent separation * Ion-interaction reversed-phase liquid chromatography * Trinucleotides * Oligonucleotide sequence isomers * QSRR * Molecular dynamics Subject RIV: CE - Biochemistry Impact factor: 3.981, year: 2016

  1. The composition of heavy ions in solar energetic particle events

    International Nuclear Information System (INIS)

    Fan, C.Y.

    1984-01-01

    The composition within individual SEP events may vary both with time and energy, and will in general be different from that in other SEP events. Average values of relative abundances measured in a large number of SEP events, however, are found to be roughly energy independent in the proportional1 to proportional20 MeV per nucleon range, and show a systematic deviation from photospheric abundances which seems to be organized in terms of the first ionization potential of the ion. Direct measurements of the charge states of SEPs have revealed the surprisingly common presence of energetic He + along with heavy ions with typically coronal ionization states. High-resolution measurements of isotopic abundance ratios in a small number of SEP events show these to be consistent with the universal composition except for the puzzling overabundance of the SEP 22 Ne/ 20 Ne relative to this isotopes ratio in the solar wind. The broad spectrum of observed elemental abundance variations, which in their extreme result in composition anomalies characteristic of 3 He-rich, heavy-ion rich and carbon-poor SEP events, along with direct measurements of the ionization states of SEPs provide essential information on the physical characteristics of, and conditions in the source regions, as well as important constraints to possible models for SEP production. (orig./HM)

  2. Investigations towards multi-step laser spectroscopy of stored H{sub 3}{sup +} molecular ions; Untersuchungen zur Mehrstufen-Laserspektroskopie an gespeicherten H{sub 3}{sup +}-Molekuelionen

    Energy Technology Data Exchange (ETDEWEB)

    Bing, Dennis

    2010-07-21

    The triatomic H{sub 3}{sup +} molecular ion plays an important role in molecular quantum dynamics through its equilateral triangular structure. Many studies of molecular reactions involving H{sub 3}{sup +} have been done thus far, among them dissociative recombination in storage ring experiments with a cold electron-beam. For these strongly energy dependent reactions, the population in individual rovibrational levels is of large importance. To determine such populations for H{sub 3}{sup +} ions inside a storage ring, an extremely sensitive state-selective method must be used, such as the Resonant- Enhanced Multi-Photon Dissociation (REMPD). In REMPD, molecules are highly excited from a low lying initial level in a first resonant step and photodissociated from these high lying states in a second step. To fully employ this method, detailed investigations are necessary. Here, an experiment is presented which determines the energy range of the highly excited vibrational states of H{sub 3}{sup +} suitable for photodissociation. Additional photodissociation experiments, using hot H{sub 3}{sup +} ions in the storage ring TSR at the Max-Planck Institute for Nuclear Physics, yield an effective lifetime of these dissociated H{sub 3}{sup +} states. Finally selective vibrational excitation of cold H{sub 3}{sup +} (the rst step of REMPD) is discussed with the aim of reaching the highly excited vibrational states suitable for photodissociation. (orig.)

  3. Strategy to improve the quantitative LC-MS analysis of molecular ions resistant to gas-phase collision induced dissociation: application to disulfide-rich cyclic peptides.

    Science.gov (United States)

    Ciccimaro, Eugene; Ranasinghe, Asoka; D'Arienzo, Celia; Xu, Carrie; Onorato, Joelle; Drexler, Dieter M; Josephs, Jonathan L; Poss, Michael; Olah, Timothy

    2014-12-02

    Due to observed collision induced dissociation (CID) fragmentation inefficiency, developing sensitive liquid chromatography tandem mass spectrometry (LC-MS/MS) assays for CID resistant compounds is especially challenging. As an alternative to traditional LC-MS/MS, we present here a methodology that preserves the intact analyte ion for quantification by selectively filtering ions while reducing chemical noise. Utilizing a quadrupole-Orbitrap MS, the target ion is selectively isolated while interfering matrix components undergo MS/MS fragmentation by CID, allowing noise-free detection of the analyte's surviving molecular ion. In this manner, CID affords additional selectivity during high resolution accurate mass analysis by elimination of isobaric interferences, a fundamentally different concept than the traditional approach of monitoring a target analyte's unique fragment following CID. This survivor-selected ion monitoring (survivor-SIM) approach has allowed sensitive and specific detection of disulfide-rich cyclic peptides extracted from plasma.

  4. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  5. Biological Membrane Ion Channels Dynamics, Structure, and Applications

    CERN Document Server

    Chung, Shin-Ho; Krishnamurthy, Vikram

    2007-01-01

    Ion channels are biological nanotubes that are formed by membrane proteins. Because ion channels regulate all electrical activities in living cells, understanding their mechanisms at a molecular level is a fundamental problem in biology. This book deals with recent breakthroughs in ion-channel research that have been brought about by the combined effort of experimental biophysicists and computational physicists, who together are beginning to unravel the story of these exquisitely designed biomolecules. With chapters by leading experts, the book is aimed at researchers in nanodevices and biosensors, as well as advanced undergraduate and graduate students in biology and the physical sciences. Key Features Presents the latest information on the molecular mechanisms of ion permeation through membrane ion channels Uses schematic diagrams to illustrate important concepts in biophysics Written by leading researchers in the area of ion channel investigations

  6. On the solvation of actinide ions

    International Nuclear Information System (INIS)

    Hagberg, D.

    2007-01-01

    Complete text of publication follows: Simulation of the universal ions in water solution is a standardized tool commonly used today. The route to simulation of actinide ions is normally tough because the evaluation of the simulation parameters are normally not given empirically and standard Hartree-Fock calculations are not accurate enough. We use multiconfigurational quantum chemical calculations when deriving the parameters for actinide ion-water potential [1]. The parameters are then simulated using classical molecular dynamics. A case study of the Cm 3+ ion will be presented on the poster. Results from the simulations will be also be discussed, e.g. the radial distribution functions and the coordination number. [1] D. Hagberg, G. Karlstrom, B.O. Roos and L. Gagliardi The coordination of uranyl in water: a combined quantum chemical and molecular simulation study J. Am. Chem. Soc. 127, 14250-14256 (2005)

  7. Imaging process in field ion microscopy from the FEM to the atom-probe

    International Nuclear Information System (INIS)

    Mueller, E.W.

    1976-01-01

    The development of the technique and the interpretations of the imaging mechanism, which involve a number of complex phenomena, are traced from the invention of the field emission microscope and the discovery of field desorption to the first field ion microscope. Subsequent introduction of cryogenic operation and utilization of field evaporation led, prior to 1960, to the attainment of high-quality images with full resolution of the atomic lattice and to fundamental applications in the study of lattice defects and other phenomena of physical metallurgy. Extension to the lower-melting metals by imaging with neon was aided by the availability of image intensification technology. The invention of the atom-probe FIM in 1967, permitting surface analysis with ultimate single-atom sensitivity, also brought the discovery of unexpected effects, such as field adsorption of the noble images gases and the abundant formation of metal-noble gas molecular ions. These phenomena, together with recent results of field desorption microcopy, must be included in a refined interpretation of the imaging process. 16 figs., 115 references

  8. Irradiation of astrophysical ice grains by cosmic-ray ions: a REAX simulation study

    Science.gov (United States)

    Mainitz, Martin; Anders, Christian; Urbassek, Herbert M.

    2016-07-01

    Context. The impact of cosmic rays on ice grains delivers considerable energy, inducing chemical reactions and molecule ejection. Aims: We study the effects of cosmic ray impact on ice grains, including shock wave expansion, grain heating, molecule fragmentation, formation of chemical reaction products, sputtering and evaporation. Methods: Molecular-dynamics simulations using the REAX potential allow us to follow the processes occurring in the irradiated ice grain; the mechanical, thermal and chemical consequences are simulated. The ice grain consists of a mixture of water, carbon dioxide, methanol and ammonia. The case of 1 keV/nm energy deposition is studied as an example. Results: The ion track emits a shock wave into the ambient grain. Due to the strong heating, abundant molecule fragmentation is observed; several of the fragments either recombine or form new product molecules. Prompt sputtering from the ion track is followed by evaporation from the surface of the heated grain. We present mass spectra of the chemically transformed species in the grain and in the ejecta.

  9. Microfluidic systems with ion-selective membranes.

    Science.gov (United States)

    Slouka, Zdenek; Senapati, Satyajyoti; Chang, Hsueh-Chia

    2014-01-01

    When integrated into microfluidic chips, ion-selective nanoporous polymer and solid-state membranes can be used for on-chip pumping, pH actuation, analyte concentration, molecular separation, reactive mixing, and molecular sensing. They offer numerous functionalities and are hence superior to paper-based devices for point-of-care biochips, with only slightly more investment in fabrication and material costs required. In this review, we first discuss the fundamentals of several nonequilibrium ion current phenomena associated with ion-selective membranes, many of them revealed by studies with fabricated single nanochannels/nanopores. We then focus on how the plethora of phenomena has been applied for transport, separation, concentration, and detection of biomolecules on biochips.

  10. High-field NMR spectroscopy and FTICR mass spectrometry: powerful discovery tools for the molecular level characterization of marine dissolved organic matter

    Directory of Open Access Journals (Sweden)

    N. Hertkorn

    2013-03-01

    exceptional resolution and depicted resolved molecular signatures in excess of a certain minimum abundance. Classical methyl groups terminating aliphatic chains represented ~15% of total methyl in all samples investigated. A noticeable fraction of methyl (~2% was bound to olefinic carbon. Methyl ethers were abundant in surface marine SPE-DOM, and the chemical diversity of carbohydrates was larger than that of freshwater and soil DOM. In all samples, we identified sp2-hybridized carbon chemical environments with discrimination of isolated and conjugated olefins and α,β-unsaturated double bonds. Olefinic proton and carbon atoms were more abundant than aromatic ones; olefinic unsaturation in marine SPE-DOM will be more directly traceable to ultimate biogenic precursors than aromatic unsaturation. The abundance of furan, pyrrol and thiophene derivatives was marginal, whereas benzene derivatives, phenols and six-membered nitrogen heterocycles were prominent; a yet unassigned set of six-membered N-heterocycles with likely more than one single nitrogen occurred in all samples. Various key polycyclic aromatic hydrocarbon substructures suggested the presence of thermogenic organic matter at all water depths. Progressive NMR cross-peak attenuation from surface to deep marine SPE-DOM was particularly strong in COSY NMR spectra and indicated a continual disappearance of biosignatures as well as entropy gain from an ever increased molecular diversity. Nevertheless, a specific near-seafloor SPE-DOM signature of unsaturated molecules recognized in both NMR and Fourier transform ion cyclotron mass spectrometry (FTICR/MS possibly originated from sediment leaching. The conformity of key NMR and FTICR/MS signatures suggested the presence of a large set of identical molecules throughout the entire ocean column even though the investigated water masses belonged to different oceanic regimes and currents. FTICR/MS showed abundant CHO, CHNO, CHOS and CHNOS molecular series with slightly increasing

  11. Reactivities of some thiol collectors and their interactions with Ag (+1) ion by molecular modeling

    International Nuclear Information System (INIS)

    Yekeler, Hulya; Yekeler, Meftuni

    2004-01-01

    The most commonly used collectors for sulfide minerals in the mining industry are the thiol collectors for the recovery of these minerals from their associated gangues by froth flotation. For this reason, a great deal of attention has been paid to understand the attachment mechanism of thiol collectors to metal sulfide surfaces. The density functional theory (DFT) calculations at the B3LYP/3-21G* and B3LYP/6-31++G** levels were employed to propose the flotation responses of these thiol collectors, namely, diethyl dithiocarbamate, ethyl dithiocarbamate, ethyl dithiocarbonate, ethyl trithiocarbonate and ethyl dithiophosphate ions, and to study the interaction energies of these collectors with Ag (+1) ion in connection to acanthite (Ag 2 S) mineral. The calculated interaction energies, ΔE, were interpreted in terms of the highest occupied molecular orbital (HOMO) energies of the isolated collector ions. The results show that the HOMOs are strongly localized to the sulfur atoms and the HOMO energies can be used as a reactivity descriptor for the flotation ability of the thiol collectors. Using the HOMO and ΔE energies, the reactivity order of the collectors is found to be (C 2 H 5 ) 2 NCS 2 - > C 2 H 5 NHCS 2 - > C 2 H 5 OCS 2 - > C 2 H 5 SCS 2 - > (C 2 H 5 O)(OH)PS 2 - . The theoretically obtained results are in good agreement with the experimental data reported

  12. Role of ion-pair states in the predissociation dynamics of Rydberg states of molecular iodine.

    Science.gov (United States)

    von Vangerow, J; Bogomolov, A S; Dozmorov, N V; Schomas, D; Stienkemeier, F; Baklanov, A V; Mudrich, M

    2016-07-28

    Using femtosecond pump-probe ion imaging spectroscopy, we establish the key role of I(+) + I(-) ion-pair (IP) states in the predissociation dynamics of molecular iodine I2 excited to Rydberg states. Two-photon excitation of Rydberg states lying above the lowest IP state dissociation threshold (1st tier) is found to be followed by direct parallel transitions into IP states of the 1st tier asymptotically correlating to a pair of I ions in their lowest states I(+)((3)P2) + I(-)((1)S0), of the 2nd tier correlating to I(+)((3)P0) + I(-)((1)S0), and of the 3rd tier correlating to I(+)((1)D2) + I(-)((1)S0). Predissociation via the 1st tier proceeds presumably with a delay of 1.6-1.7 ps which is close to the vibrational period in the 3rd tier state (3rd tier-mediated process). The 2nd tier IP state is concluded to be the main precursor for predissociation via lower lying Rydberg states proceeding with a characteristic time of 7-8 ps and giving rise to Rydberg atoms I(5s(2)5p(4)6s(1)). The channel generating I((2)P3/2) + I((2)P1/2) atoms with total kinetic energy corresponding to one-photon excitation is found to proceed via a pump - dump mechanism with dramatic change of angular anisotropy of this channel as compared with earlier nanosecond experiments.

  13. 3D molecular imaging SIMS

    Energy Technology Data Exchange (ETDEWEB)

    Gillen, Greg [Surface and Microanalysis Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8371 (United States)]. E-mail: Greg.gillen@nist.gov; Fahey, Albert [Surface and Microanalysis Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8371 (United States); Wagner, Matt [Surface and Microanalysis Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8371 (United States); Mahoney, Christine [Surface and Microanalysis Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8371 (United States)

    2006-07-30

    Thin monolayer and bilayer films of spin cast poly(methyl methacrylate) (PMMA), poly(2-hydroxyethyl methacrylate) (PHEMA), poly(lactic) acid (PLA) and PLA doped with several pharmaceuticals have been analyzed by dynamic SIMS using SF{sub 5} {sup +} polyatomic primary ion bombardment. Each of these systems exhibited minimal primary beam-induced degradation under cluster ion bombardment allowing molecular depth profiles to be obtained through the film. By combing secondary ion imaging with depth profiling, three-dimensional molecular image depth profiles have been obtained from these systems. In another approach, bevel cross-sections are cut in the samples with the SF{sub 5} {sup +} primary ion beam to produce a laterally magnified cross-section of the sample that does not contain the beam-induced damage that would be induced by conventional focussed ion beam (FIB) cross-sectioning. The bevel surface can then be examined using cluster SIMS imaging or other appropriate microanalysis technique.

  14. DETECTION OF THE AMMONIUM ION IN SPACE

    Energy Technology Data Exchange (ETDEWEB)

    Cernicharo, J.; Tercero, B. [Deparment of Astrophysics, CAB, INTA-CSIC, Crta Torrejon-Ajalvir Km 4, E-28850 Torrejon de Ardoz, Madrid (Spain); Fuente, A. [Observatorio Astronomico Nacional, Apdo. 112, E-28803 Alcala de Henares (Spain); Domenech, J. L.; Cueto, M.; Carrasco, E.; Herrero, V. J.; Tanarro, I. [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, E-28006 Madrid (Spain); Marcelino, N. [NRAO, 520 Edgemont Road, Charlottesville, VA 22902 (United States); Roueff, E. [Luth, Observatoire de Paris, CNRS UMR8102, Place J. Janssen F-92190 Meudon (France); Gerin, M. [LERMA, Observatoire de Paris, CNRS UMR8112 and Ecole Normale Superieure, 61 Avenue de lObservatoire, F-75014 Paris (France); Pearson, J., E-mail: jcernicharo@cab.inta-csic.es [Jet Propulsion Laboratory, 4800 Oak Grove Drive, MC 168-314, Pasadena, CA 91109 (United States)

    2013-07-01

    We report on the detection of a narrow feature at 262816.73 MHz toward Orion and the cold prestellar core B1-bS which we attribute to the 1{sub 0}-0{sub 0} line of the deuterated ammonium ion, NH{sub 3}D{sup +}. The observations were performed with the IRAM 30 m radio telescope. The carrier has to be a light molecular species as it is the only feature detected over 3.6 GHz of bandwidth. The hyperfine structure is not resolved, indicating a very low value for the electric quadrupolar coupling constant of nitrogen which is expected for NH{sub 3}D{sup +} as the electric field over the N nucleus is practically zero. Moreover, the feature is right at the predicted frequency for the 1{sub 0}-0{sub 0} transition of the ammonium ion, 262817 {+-} 6 MHz (3{sigma}), using rotational constants derived from new infrared data obtained in our laboratory in Madrid. The estimated column density is (1.1 {+-} 0.2) Multiplication-Sign 10{sup 12} cm{sup -2}. Assuming a deuterium enhancement similar to that of NH{sub 2}D, we derive N(NH{sub 4}{sup +}) {approx_equal} 2.6 Multiplication-Sign 10{sup 13} cm{sup -2}, i.e., an abundance for ammonium of a few 10{sup -11}.

  15. Highly Stripped Ion Sources for MeV Ion Implantation

    Energy Technology Data Exchange (ETDEWEB)

    Hershcovitch, Ady

    2009-06-30

    charge state phosphorus and antimony could have resulted in a lower power consumption of 30 kW/implanter) for the following reasons (which were discovered after R&D completion): record output of high charge state phosphorous would have thermally damage wafers; record high charge state of antimony requires tool (ion implanting machine in ion implantation jargon) modification, which did not make economic sense due to the small number of users. Nevertheless, BNL has benefited from advances in high-charge state ion generation, due to high charge state ions need for RHIC preinjection. High fraction boron ion was delivered to PVI client Axcelis for retrofit and implantation testing; the source could have reduced beam preinjector power consumption by a factor of 3.5. But, since the source generated some lithium (though in miniscule amounts); last minute decision was made not to employ the source in implanters. R&D of novel transport and gasless plasmaless deceleration, as well as decaborane molecular ion source to mitigate space charge problems in low energy shallow ion implantation was also conducted though results were not yet ready for commercialization. Future work should be focused on gasless plasmaless transport and deceleration as well as on molecular ions due to their significance to low energy, shallow implantation; which is the last frontier of ion implantation. To summarize the significant accomplishments: 1. Record steady state output currents of high charge state phosphorous, P, ions in particle milli-Ampere: P{sup 2+} (8.6 pmA), P{sup 3+} (1.9 pmA), and P{sup 4+} (0.12 pmA). 2. Record steady state output currents of high charge state antimony, Sb, ions in particle milli-Ampere: Sb{sup 3+} (16.2 pmA), Sb{sup 4+} (7.6 pmA), Sb{sup 5+} (3.3 pmA), and Sb{sup 6+} (2.2 pmA). 3. 70% output of boron ion current (compared to 25% in present state-of-the-art) from a Calutron-Bemas ion source. These accomplishments have the potential of benefiting the semiconductor

  16. Electronic structures in ion-surface interactions

    International Nuclear Information System (INIS)

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    A chemical bond generated by the interaction between low energy ion and base was investigated by ab initio molecular orbital method. The effects of ion charge were studied by calculation of this method. When carbon ion approached to graphite base (C 24 H 12 ), the positive ion and the neutral atom covalently bonded, but the negative ion did not combine with it. When carbon ion was injected into h-BN base (B 12 N 12 H 12 , hexagonal system boron nitride), the positive ion and the neutron atom formed covalent bond and the van der Waals binding, and the negative ion interacted statically with it. (S.Y.)

  17. The formation and reactivity of the μ+ molecular ion NeMu+

    International Nuclear Information System (INIS)

    Fleming, D.G.; Mikula, R.J.; Senba, M.; Garner, D.M.; Arseneau, D.J.

    1983-06-01

    Evidence for the formation and reactivity of the positive muon molecular ion NeMu + at room temperature in a low pressure Ne moderator to which trace amounts of Xe, CH 4 , NH 3 or He have been added, is reported. A two component relaxation of the diamagnetic muon spin rotation (μSR) signal is seen upon the addition of trace amounts of Xe to Ne; a fast relaxing component with bimolecular rate constant (3.6+-0.6) x 10 -10 cc atom -1 s -1 is thought to be due to thermal muonium formation in a charge exchange process while the other slow relaxing component is attributed to a muon transfer reaction, as in proton transfer studies. With CH 4 or NH 3 added to Ne there is, at most, only a very slow relaxation seen, even though thermal muonium formation is expected, in analogy with Xe. These latter results may be due to very fast, possibly tunneling-assisted, muon transfer reactions, the first time that such processes have been at all characterized

  18. Molecular treatment of the ion-pair formation reaction in H(1s) + H(1s) collisions

    Energy Technology Data Exchange (ETDEWEB)

    Borondo, F.; Martin, F.; Yaez, M.

    1987-01-01

    All the available theoretical calculations of the cross section for the ion-pair formation reaction H(1s)+H(1s)..-->..H/sup +/H/sup -/(1s/sup 2/) have been performed using methods that are only valid at high collision energies. They get good agreement with the experiments for impact energies greater than 25 keV, but fail completely at smaller energies. In this work we report the cross section for this reaction at impact energies less than 10 keV, calculated in the framework of the impact-parameter approximation and using the molecular method with a common translation factor.

  19. Molecular treatment of the ion-pair formation reaction in H(1s) + H(1s) collisions

    International Nuclear Information System (INIS)

    Borondo, F.; Martin, F.; Yaez, M.

    1987-01-01

    All the available theoretical calculations of the cross section for the ion-pair formation reaction H(1s)+H(1s)→H + H - (1s 2 ) have been performed using methods that are only valid at high collision energies. They get good agreement with the experiments for impact energies greater than 25 keV, but fail completely at smaller energies. In this work we report the cross section for this reaction at impact energies less than 10 keV, calculated in the framework of the impact-parameter approximation and using the molecular method with a common translation factor

  20. Rotational Coherence Encoded in an “Air-Laser” Spectrum of Nitrogen Molecular Ions in an Intense Laser Field

    Directory of Open Access Journals (Sweden)

    Haisu Zhang

    2013-10-01

    Full Text Available We investigate lasing action in aligned nitrogen molecular ions (N_{2}^{+} produced in an intense laser field. We find that, besides the population inversion between the B^{2}Σ_{u}^{+}-X^{2}Σ_{g}^{+} states, which is responsible for the observed simulated amplification of a seed pulse, a rotational wave packet in the ground vibrational state (v=0 of the excited electronic B^{2}Σ_{u}^{+} state has been created in N_{2}^{+}. The rotational coherence can faithfully encode its characteristics into the amplified seed pulses, enabling reconstruction of rotational wave packets of molecules in a single-shot detection manner from the frequency-resolved laser spectrum. Our results suggest that the air laser can potentially provide a promising tool for remote characterization of coherent molecular rotational wave packets.

  1. Ion-induced particle desorption in time-of-flight medium energy ion scattering

    Science.gov (United States)

    Lohmann, S.; Primetzhofer, D.

    2018-05-01

    Secondary ions emitted from solids upon ion impact are studied in a time-of-flight medium energy ion scattering (ToF-MEIS) set-up. In order to investigate characteristics of the emission processes and to evaluate the potential for surface and thin film analysis, experiments employing TiN and Al samples were conducted. The ejected ions exhibit a low initial kinetic energy of a few eV, thus, requiring a sufficiently high acceleration voltage for detection. Molecular and atomic ions of different charge states originating both from surface contaminations and the sample material are found, and relative yields of several species were determined. Experimental evidence that points towards a predominantly electronic sputtering process is presented. For emitted Ti target atoms an additional nuclear sputtering component is suggested.

  2. Investigation of Uranyl Nitrate Ion Pairs Complexed with Amide Ligands using Electrospray Ionization Ion Trap Mass Spectrometry and Density Functional Theory

    International Nuclear Information System (INIS)

    Groenewold, Gary S.; Dinescu, Adriana; Benson, Michael T.; Gresham, Garold L.; van Stipdonk, Michael J.

    2011-01-01

    Ion populations formed from electrospray of uranyl nitrate solutions containing different amides vary depending on ligand nucleophilicity and steric crowding at the metal center. The most abundant species were ion pair complexes having the general formula (UO2(NO3)(amide)n=2,3)+, and complexes containing the amide conjugate base, reduced uranyl UO2+, and a 2+ charge were also formed. The formamide experiment produced the greatest diversity of species that stems from weaker amide binding leading to dissociation and subsequent solvent coordination or metal reduction. Experiments using methyl formamide, dimethyl formamide, acetamide, and methyl acetamide produced ion pair and doubly charged complexes that were more abundant, and less abundant complexes containing solvent or reduced uranyl. This pattern is reversed in the dimethylacetamide experiment, which displayed reduced doubly charged complexes and augmented reduced uranyl complexes. DFT investigations of the tris-amide ion pair complexes showed that inter-ligand repulsion distorts the amide ligands out of the uranyl equatorial plane, and that complex stabilities do not increase with increasing amide nucleophilicity. Elimination of an amide ligand largely relieves the interligand repulsion, and the remaining amide ligands become closely aligned with the equatorial plane in the structures of the bis-amide ligands. The studies show that the phenomenological distribution of coordination complexes in a metal-ligand electrospray experiment is a function of both ligand nucleophilicity and interligand repulsion, and that the latter factor begins exerting influence even in the case of relatively small ligands like the substituted methyl-formamide and methyl-acetamide ligands.

  3. Helium abundance and speed difference between helium ions and protons in the solar wind from coronal holes, active regions, and quiet Sun

    Science.gov (United States)

    Fu, Hui; Madjarska, M. S.; Li, Bo; Xia, LiDong; Huang, ZhengHua

    2018-05-01

    Two main models have been developed to explain the mechanisms of release, heating and acceleration of the nascent solar wind, the wave-turbulence-driven (WTD) models and reconnection-loop-opening (RLO) models, in which the plasma release processes are fundamentally different. Given that the statistical observational properties of helium ions produced in magnetically diverse solar regions could provide valuable information for the solar wind modelling, we examine the statistical properties of the helium abundance (AHe) and the speed difference between helium ions and protons (vαp) for coronal holes (CHs), active regions (ARs) and the quiet Sun (QS). We find bimodal distributions in the space of AHeand vαp/vA(where vA is the local Alfvén speed) for the solar wind as a whole. The CH wind measurements are concentrated at higher AHeand vαp/vAvalues with a smaller AHedistribution range, while the AR and QS wind is associated with lower AHeand vαp/vA, and a larger AHedistribution range. The magnetic diversity of the source regions and the physical processes related to it are possibly responsible for the different properties of AHeand vαp/vA. The statistical results suggest that the two solar wind generation mechanisms, WTD and RLO, work in parallel in all solar wind source regions. In CH regions WTD plays a major role, whereas the RLO mechanism is more important in AR and QS.

  4. Laboratory study of isocyanic acid ions: Rotational spectroscopy of NCO{sup −}, H{sub 2}NCO{sup +}, and HNCOH{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    Lattanzi, Valerio; Gottlieb, Carl A.; Thaddeus, Patrick; McCarthy, Michael C. [Harvard-Smithsonian Center for Astrophysics, and School of Engineering and Applied Sciences, Harvard University (United States); Thorwirth, Sven [I. Physikalisches Institut Universität zu Köln, and Max-Planck-Institut für Radioastronomie (Germany)

    2015-01-22

    We report detection of protonated isocyanic acid in two isomeric forms, H{sub 2}NCO{sup +} and HNCOH{sup +}, by high-resolution spectroscopy. The two ions were first observed at centimeter wavelengths by Fourier Transform (FT) microwave spectroscopy, in a discharge through HNCO heavily diluted in hydrogen in the throat of a supersonic nozzle. Spectroscopic constants derived from the two lowest rotational transitions of both isomers agree very well with those derived from theoretical structures computed at the coupled cluster level of theory. In the same molecular beam, the fundamental rotational transition of NCO{sup −} was observed with well-resolved nitrogen quadrupole hyperfine structure. Detection of NCO{sup −} and H{sub 2}NCO{sup +} in our beam was subsequently confirmed by observation of several millimeter-wave transitions in a low pressure discharge through cyanogen and water. The spectroscopic constants of NCO{sup −} obtained earlier by infrared laser spectroscopy are in good agreement with the highly accurate constants derived here. Owing to the high abundance of HNCO in many galactic molecular sources, both ions are excellent candidates for astronomical detection in the radio band.

  5. Time-of-flight secondary ion mass spectrometry of polymer surfaces

    International Nuclear Information System (INIS)

    Leeson, A.M.

    1997-09-01

    The effects of polymer variables (molecular weight, polydispersity, and tacticity) and sample preparation parameters (film thickness and casting solvent) on ToF SIMS spectra were studied using a series of polymethyl methacrylate (PMMA) and polybutyl methacrylate (PBMA) standards. The polymers were extensively characterized by a variety of spectroscopic and chromatographic techniques. Films were prepared by solution casting and spin casting methods onto aluminium substrates, which were evaluated by x-ray photoelectron spectroscopy (XPS). These films were characterized by high- and unit-mass resolution ToF SIMS. To determine the level of spectral repeatability standard errors were calculated using three methods of data analysis (absolute intensity (counts), normalised peak intensities (NPIs), and ion intensity ratios). Molecular weight and film thickness had the greatest influence on the SIMS spectra of PMMA, with the differences being most marked at low molecular weight. This was observed in both total negative ion counts and negative ion intensity ratios. An explanation based on the surface concentration of polymer end groups is presented. From these results an extension to the existing mechanisms of ion formation is postulated, which includes end group cleavage. An ion beam damage study of PMMA showed that molecular weight and film thickness affect negative ion spectra. Extended 'surface lifetime' was seen in thin (spun cast) films when compared to thick (solution cast) films. This effect, which was only observed with 'Low' PMMA, was explained in terms of surface chain mobility. The effect of molecular weight was dramatic and an explanation in terms of different origins of diagnostic ions is presented. Molecular weight affected the SIMS spectra of PBMA. However, it was not possible to draw definitive conclusions, because the end groups in three of the samples were not known. (author)

  6. Ion-atom interactions probed by photofragment spectroscopy

    International Nuclear Information System (INIS)

    Helm, H.

    1984-01-01

    Photofragment spectroscopy studies energetic and dynamical properties of molecular states interacting with dissociation continuum. So far, data for eighteen diatomic molecular ions have been gathered by this technique. This paper is a review of these investigations, introduced by a discussion of the experimental methods used. The wealth of information accessible by ion photofragment spectroscopy challenges the experimentalist in the application of innovative techniques and the theoretician for less approximate accounts of the Hamiltonian. (Auth.)

  7. Voltage-Sensitive Ion Channels Biophysics of Molecular Excitability

    CERN Document Server

    Leuchtag, H. Richard

    2008-01-01

    Voltage-sensitive ion channels are macromolecules embedded in the membranes of nerve and muscle fibers of animals. Because of their physiological functions, biochemical structures and electrical switching properties, they are at an intersection of biology, chemistry and physics. Despite decades of intensive research under the traditional approach of gated structural pores, the relation between the structure of these molecules and their function remains enigmatic. This book critically examines physically oriented approaches not covered in other ion-channel books. It looks at optical and thermal as well as electrical data, and at studies in the frequency domain as well as in the time domain. Rather than presenting the reader with only an option of mechanistic models at an inappropriate pseudo-macroscopic scale, it emphasizes concepts established in organic chemistry and condensed state physics. The book’s approach to the understanding of these unique structures breaks with the unproven view of ion channels as...

  8. Ion-solid interactions for materials modification and processing

    International Nuclear Information System (INIS)

    Poker, D.B.; Ila, D.; Cheng, Y.T.; Harriott, L.R.; Sigmon, T.W.

    1996-01-01

    Topics ranged from the very fundamental ion-solid interactions to the highly device-oriented semiconductor applications. Highlights of the symposium featured in this volume include: nanocrystals in insulators, plasma immersion ion implantation. Focused ion beams, molecular dynamics simulations of ion-surface interactions, ion-beam mixing of insulators, GeV ion irradiation, electro-optical materials, polymers, tribological materials, and semiconductor processing. Separate abstracts were prepared for most papers in this volume

  9. Computational simulation of electron and ion beams interaction with solid high-molecular dielectrics and inorganic glasses

    International Nuclear Information System (INIS)

    Milyavskiy, V.V.

    1998-01-01

    Numerical investigation of interaction of electron beams (with the energy within the limits 100 keV--20 MeV) and ion beams (with the energy over the range 1 keV--50 MeV) with solid high-molecular dielectrics and inorganic glasses is performed. Note that the problem of interaction of electron beams with glass optical covers is especially interesting in connection with the problem of radiation protection of solar power elements on cosmic satellites and stations. For computational simulation of the above-mentioned processes a mathematical model was developed, describing the propagation of particle beams through the sample thickness, the accumulation and relaxation of volume charge and shock-wave processes, as well as the evolution of electric field in the sample. The calculation of energy deposition by electron beam in a target in the presence of nonuniform electric field was calculated with the assistance of the semiempirical procedure, formerly proposed by author of this work. Propagation of the low energy ions through the sample thickness was simulated using Pearson IV distribution. Damage distribution, ionization distribution and range distribution was taken into account. Propagation of high energy ions was calculated in the approximation of continuous deceleration. For description of hydrodynamic processes the system of equations of continuum mechanics in elastic-plastic approximation and the wide-range equation of state were used

  10. New concepts for molecular magnets

    Science.gov (United States)

    Pilawa, Bernd

    1999-03-01

    Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super

  11. Atmospheric pressure ionization of chlorinated ethanes in ion mobility spectrometry and mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ewing, Robert G.; Atkinson, David A.; Benson, Michael T.

    2015-05-16

    This study investigates the APCI mechanisms associated with chlorinated ethanes in an attempt to define conditions under which unique pseudo-molecular adducts, in addition to chloride ion, can be produced for analytical measurements using IMS and MS. The ionization chemistry of chlorinated compounds typically leads to the detection of only the halide ions. Using molecular modeling, which provides insights into the ion formation and relative binding energies, predictions for the formation of pseudo-molecular adducts are postulated. Predicted structures of the chloride ion with multiple hydrogens on the ethane backbone was supported by the observation of specific pseudo-molecular adducts in IMS and MS spectra. With the proper instrumental conditions, such as short reaction times and low temp.

  12. Molecular clouds without detectable CO

    International Nuclear Information System (INIS)

    Blitz, L.; Bazell, D.; Desert, F.X.

    1990-01-01

    The clouds identified by Desert, Bazell, and Boulanger (DBB clouds) in their search for high-latitude molecular clouds were observed in the CO (J = 1-0) line, but only 13 percent of the sample was detected. The remaining 87 percent are diffuse molecular clouds with CO abundances of about 10 to the -6th, a typical value for diffuse clouds. This hypothesis is shown to be consistent with Copernicus data. The DBB clouds are shown to be an essentially complete catalog of diffuse molecular clouds in the solar vicinity. The total molecular surface density in the vicinity of the sun is then only about 20 percent greater than the 1.3 solar masses/sq pc determined by Dame et al. (1987). Analysis of the CO detections indicates that there is a sharp threshold in extinction of 0.25 mag before CO is detectable and is derived from the IRAS I(100) micron threshold of 4 MJy/sr. This threshold is presumably where the CO abundance exhibits a sharp increase 18 refs

  13. Molecular Dynamics Simulation of Damage to Coiled Carbon Nanotubes under C Ion Irradiation

    International Nuclear Information System (INIS)

    Zhou Bin; Zhang Wei; Gong Wen-Bin; Wang Song; Ren Cui-Lan; Wang Cheng-Bin; Zhu Zhi-Yuan; Huai Ping

    2013-01-01

    The stability of coiled carbon nanotubes under C ion irradiation is investigated by molecular dynamics simulations. The defect statistics shows that small curvature coiled carbon nanotubes have better radiation tolerance than normal straight carbon nanotubes. To understand the effect of the curvature on defect production, the threshold displacement energies for the upper and lower walls, as well as those for the side parts, are calculated. The results show that the lower wall has better radiation tolerance than the upper wall. For the upper wall, a small increase in the curvature of nanotube axis gives rise to an increase in the radiation tolerance and then a decrease with the curvature becomes larger. However, for the lower wall, as the curvature of the nanotube axis increases, the radiation tolerance increases as the bonds compressed slightly in our simulation

  14. The molecular mechanism of ion-dependent gating in secondary transporters.

    Directory of Open Access Journals (Sweden)

    Chunfeng Zhao

    2013-10-01

    Full Text Available LeuT-like fold Na-dependent secondary active transporters form a large family of integral membrane proteins that transport various substrates against their concentration gradient across lipid membranes, using the free energy stored in the downhill concentration gradient of sodium ions. These transporters play an active role in synaptic transmission, the delivery of key nutrients, and the maintenance of osmotic pressure inside the cell. It is generally believed that binding of an ion and/or a substrate drives the conformational dynamics of the transporter. However, the exact mechanism for converting ion binding into useful work has yet to be established. Using a multi-dimensional path sampling (string-method followed by all-atom free energy simulations, we established the principal thermodynamic and kinetic components governing the ion-dependent conformational dynamics of a LeuT-like fold transporter, the sodium/benzyl-hydantoin symporter Mhp1, for an entire conformational cycle. We found that inward-facing and outward-facing states of Mhp1 display nearly the same free energies with an ion absent from the Na2 site conserved across the LeuT-like fold transporters. The barrier separating an apo-state from inward-facing or outward-facing states of the transporter is very low, suggesting stochastic gating in the absence of ion/substrate bound. In contrast, the binding of a Na2 ion shifts the free energy stabilizing the outward-facing state and promoting substrate binding. Our results indicate that ion binding to the Na2 site may also play a key role in the intracellular thin gate dynamics modulation by altering its interactions with the transmembrane helix 5 (TM5. The Potential of Mean Force (PMF computations for a substrate entrance displays two energy minima that correspond to the locations of the main binding site S1 and proposed allosteric S2 binding site. However, it was found that substrate's binds to the site S1 ∼5 kcal/mol more favorable

  15. Product ion isotopologue pattern: A tool to improve the reliability of elemental composition elucidations of unknown compounds in complex matrices.

    Science.gov (United States)

    Kaufmann, A; Walker, S; Mol, G

    2016-04-15

    Elucidation of the elemental compositions of unknown compounds (e.g., in metabolomics) generally relies on the availability of accurate masses and isotopic ratios. This study focuses on the information provided by the abundance ratio within a product ion pair (monoisotopic versus the first isotopic peak) when isolating and fragmenting the first isotopic ion (first isotopic mass spectrum) of the precursor. This process relies on the capability of the quadrupole within the Q Orbitrap instrument to isolate a very narrow mass window. Selecting only the first isotopic peak (first isotopic mass spectrum) leads to the observation of a unique product ion pair. The lighter ion within such an isotopologue pair is monoisotopic, while the heavier ion contains a single carbon isotope. The observed abundance ratio is governed by the percentage of carbon atoms lost during the fragmentation and can be described by a hypergeometric distribution. The observed carbon isotopologue abundance ratio (product ion isotopologue pattern) gives reliable information regarding the percentage of carbon atoms lost in the fragmentation process. It therefore facilitates the elucidation of the involved precursor and product ions. Unlike conventional isotopic abundances, the product ion isotopologue pattern is hardly affected by isobaric interferences. Furthermore, the appearance of these pairs greatly aids in cleaning up a 'matrix-contaminated' product ion spectrum. The product ion isotopologue pattern is a valuable tool for structural elucidation. It increases confidence in results and permits structural elucidations for heavier ions. This tool is also very useful in elucidating the elemental composition of product ions. Such information is highly valued in the field of multi-residue analysis, where the accurate mass of product ions is required for the confirmation process. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  16. Physico-chemical characterization of polyethylene of ultra high molecular weight modified with gamma irradiation and heavy ions

    International Nuclear Information System (INIS)

    Lagarde, M; Del Grosso, M; Fasce, D; Dommarco, R; Laino, S; Fasce, L.A

    2012-01-01

    The ultra high molecular weight polyethylene (UHMWPE) is a biomaterial widely used in total joint replacement. In this work, the effect of two different irradiation techniques on UHMWPE is analyzed. One technique involves gamma irradiation (γ) followed by a thermal treatment, thus modifying the material bulk. The other implies swift heavy ion irradiation (SHI), which have an effect only on the near surface layers. The surface nanomechanical properties are evaluated from depth sensing indentation experiments, while changes in crystallinity and chemical structure are determined by DSC and Raman spectroscopy. The results show that even when both techniques are able to improve the UHMWPE wear behavior, the effect on other mechanical properties and molecular structure modification is different. The γ irradiated sample exhibits lower crystallinity, hardness and modulus than the pristine UHMWPE, while the SHI irradiated sample exhibits higher crystallinity and enhanced mechanical properties than the later

  17. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  18. EPR and optical absorption studies of paramagnetic molecular ion (VO2+) in Lithium Sodium Acid Phthalate single crystal

    Science.gov (United States)

    Subbulakshmi, N.; Kumar, M. Saravana; Sheela, K. Juliet; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2017-12-01

    Electron Paramagnetic Resonance (EPR) spectroscopic studies of VO2+ ions as paramagnetic impurity in Lithium Sodium Acid Phthalate (LiNaP) single crystal have been done at room temperature on X-Band microwave frequency. The lattice parameter values are obtained for the chosen system from Single crystal X-ray diffraction study. Among the number of hyperfine lines in the EPR spectra only two sets are reported from EPR data. The principal values of g and A tensors are evaluated for the two different VO2+ sites I and II. They possess the crystalline field around the VO2+ as orthorhombic. Site II VO2+ ion is identified as substitutional in place of Na1 location and the other site I is identified as interstitial location. For both sites in LiNaP, VO2+ are identified in octahedral coordination with tetragonal distortion as seen from the spin Hamiltonian parameter values. The ground state of vanadyl ion in the LiNaP single crystal is dxy. Using optical absorption data the octahedral and tetragonal parameters are calculated. By correlating EPR and optical data, the molecular orbital bonding parameters have been discussed for both sites.

  19. Footpoints of the giant molecular loops in the Galactic center region

    Science.gov (United States)

    Riquelme, D.; Amo-Baladrón, M. A.; Martín-Pintado, J.; Mauersberger, R.; Martín, S.; Burton, M.; Cunningham, M.; Jones, P. A.; Menten, K. M.; Bronfman, L.; Güsten, R.

    2018-05-01

    Aims: We aim to reveal the morphology, chemical composition, kinematics, and to establish the main processes prevalent in the gas at the footpoints of the giant molecular loops (GMLs) in the Galactic center region. Methods: Using the 22-m Mopra telescope, we mapped the M-3.8+0.9 molecular cloud, placed at the footpoints of a GML, in 3-mm range molecular lines. To derive the molecular hydrogen column density, we also observed the 13CO(2 - 1) line at 1 mm using the 12-m APEX telescope. From the 3 mm observations 12 molecular species were detected, namely HCO+, HCN, H13CN, HNC, SiO, CS, CH3OH, N2H+, SO, HNCO, OCS, and HC3N. Results: Maps revealing the morphology and kinematics of the M-3.8+0.9 molecular cloud in different molecules are presented. We identify six main molecular complexes. We derive fractional abundances in 11 selected positions of the different molecules assuming local thermodynamical equilibrium. Conclusions: Most of the fractional abundances derived for the M-3.8+0.9 molecular cloud are very similar over the whole cloud. However, the fractional abundances of some molecules show significant difference with respect to those measured in the central molecular zone (CMZ). The abundances of the shock tracer SiO are very similar between the GMLs and the CMZ. The methanol emission is the most abundant species in the GMLs. This indicates that the gas is likely affected by moderate 30 km s-1 or even high velocity (50 km s-1) shocks, consistent with the line profile observed toward one of the studied position. The origin of the shocks is likely related to the flow of the gas throughout the GMLs towards the footpoints. OPRA and APEX final data cubes (FITS) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/613/A42

  20. High molecular weight non-polar hydrocarbons as pure model substances and in motor oil samples can be ionized without fragmentation by atmospheric pressure chemical ionization mass spectrometry.

    Science.gov (United States)

    Hourani, Nadim; Kuhnert, Nikolai

    2012-10-15

    High molecular weight non-polar hydrocarbons are still difficult to detect by mass spectrometry. Although several studies have targeted this problem, lack of good self-ionization has limited the ability of mass spectrometry to examine these hydrocarbons. Failure to control ion generation in the atmospheric pressure chemical ionization (APCI) source hampers the detection of intact stable gas-phase ions of non-polar hydrocarbon in mass spectrometry. Seventeen non-volatile non-polar hydrocarbons, reported to be difficult to ionize, were examined by an optimized APCI methodology using nitrogen as the reagent gas. All these analytes were successfully ionized as abundant and intact stable [M-H](+) ions without the use of any derivatization or adduct chemistry and without significant fragmentation. Application of the method to real-life hydrocarbon mixtures like light shredder waste and car motor oil was demonstrated. Despite numerous reports to the contrary, it is possible to ionize high molecular weight non-polar hydrocarbons by APCI, omitting the use of additives. This finding represents a significant step towards extending the applicability of mass spectrometry to non-polar hydrocarbon analyses in crude oil, petrochemical products, waste or food. Copyright © 2012 John Wiley & Sons, Ltd.

  1. 2013 GASEOUS IONS GORDON RESEARCH CONFERENCE, FEBRUARY 24 - MARCH 1, 2013

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Evan

    2013-03-01

    The Gaseous Ions: Structures, Energetics and Reactions Gordon Research Conference will focus on ions and their interactions with molecules, surfaces, electrons, and light. The long-standing goal of our community is to develop new strategies for capturing complex molecular architectures as gas phase ions where they can be isolated, characterized and manipulated with great sensitivity. Emergent areas of interest include catalytic mechanisms, cryogenic processing of ions extracted from solution, ion fragmentation mechanisms, and new methods for ion formation and structural characterization. The conference will cover theoretical and experimental advances on systems ranging from model studies at the molecular scale to preparation of nanomaterials and characterization of large biological molecules.

  2. The comparison of naturally weathered oil and artificially photo-degraded oil at the molecular level by a combination of SARA fractionation and FT-ICR MS

    International Nuclear Information System (INIS)

    Islam, Ananna; Cho, Yunju; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan

    2013-01-01

    Highlights: • Weathered oils from the Hebei Spirit oil spill and photo degraded oils are compared. • We investigate changes of polar species at the molecular level by 15T FT-ICR MS. • Significant reduction of sulfur class compounds in saturates fraction is observed. • The relative abundance of protonated compounds (presumably basic nitrogen compounds) increase after degradation. • Changes of polar compounds occurred by natural and photo degradation are similar. -- Abstract: Two sets of oil samples, one obtained from different weathering stages of the M/V Hebei Spirit oil spill site and the other prepared by an in vitro photo-degradation experiment, were analyzed and compared at the molecular level by atmospheric pressure photo-ionization coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). For a more detailed comparison at the molecular level, the oil samples were separated into saturate, aromatic, resin, and asphaltene (SARA) fractions before MS analysis. Gravimetric analysis of the SARA fractions revealed a decreased weight percentage of the aromatic fraction and an increased resin fraction in both sets of samples. Molecular-level investigations of the SARA fractions showed a significant reduction in the S 1 class in the saturate fraction and increase of S 1 O 1 class compounds with high DBE values in resin fraction. Levels of N 1 and N 1 O 1 class compounds resulting in protonated ions (presumably basic nitrogen compounds) increased after degradation compared to compounds generating molecular ions (presumably non-basic nitrogen compounds). This study revealed changes occurring in heteroatom polar species of crude oils such as sulfur and nitrogen containing compounds that have not been easily detected with conventional GC based techniques

  3. Effects of Solvent and Ion Source Pressure on the Analysis of Anabolic Steroids by Low Pressure Photoionization Mass Spectrometry.

    Science.gov (United States)

    Liu, Chengyuan; Zhu, Yanan; Yang, Jiuzhong; Zhao, Wan; Lu, Deen; Pan, Yang

    2017-04-01

    Solvent and ion source pressure were two important factors relating to the photon induced ion-molecule reactions in low pressure photoionization (LPPI). In this work, four anabolic steroids were analyzed by LPPI mass spectrometry. Both the ion species present and their relative abundances could be controlled by switching the solvent and adjusting the ion source pressure. Whereas M •+ , MH + , [M - H 2 O] + , and solvent adducts were observed in positive LPPI, [M - H] - and various oxidation products were abundant in negative LPPI. Changing the solvent greatly affected formation of the ion species in both positive and negative ion modes. The ion intensities of the solvent adduct and oxygen adduct were selectively enhanced when the ion source pressure was elevated from 68 to 800 Pa. The limit of detection could be decreased by increasing the ion source pressure. Graphical Abstract ᅟ.

  4. Effects of Solvent and Ion Source Pressure on the Analysis of Anabolic Steroids by Low Pressure Photoionization Mass Spectrometry

    Science.gov (United States)

    Liu, Chengyuan; Zhu, Yanan; Yang, Jiuzhong; Zhao, Wan; Lu, Deen; Pan, Yang

    2017-04-01

    Solvent and ion source pressure were two important factors relating to the photon induced ion-molecule reactions in low pressure photoionization (LPPI). In this work, four anabolic steroids were analyzed by LPPI mass spectrometry. Both the ion species present and their relative abundances could be controlled by switching the solvent and adjusting the ion source pressure. Whereas M•+, MH+, [M - H2O]+, and solvent adducts were observed in positive LPPI, [M - H]- and various oxidation products were abundant in negative LPPI. Changing the solvent greatly affected formation of the ion species in both positive and negative ion modes. The ion intensities of the solvent adduct and oxygen adduct were selectively enhanced when the ion source pressure was elevated from 68 to 800 Pa. The limit of detection could be decreased by increasing the ion source pressure.

  5. Depleting high-abundant and enriching low-abundant proteins in human serum: An evaluation of sample preparation methods using magnetic nanoparticle, chemical depletion and immunoaffinity techniques.

    Science.gov (United States)

    de Jesus, Jemmyson Romário; da Silva Fernandes, Rafael; de Souza Pessôa, Gustavo; Raimundo, Ivo Milton; Arruda, Marco Aurélio Zezzi

    2017-08-01

    The efficiency of three different depletion methods to remove the most abundant proteins, enriching those human serum proteins with low abundance is checked to make more efficient the search and discovery of biomarkers. These methods utilize magnetic nanoparticles (MNPs), chemical reagents (sequential application of dithiothreitol and acetonitrile, DTT/ACN), and commercial apparatus based on immunoaffinity (ProteoMiner, PM). The comparison between methods shows significant removal of abundant protein, remaining in the supernatant at concentrations of 4.6±0.2, 3.6±0.1, and 3.3±0.2µgµL -1 (n=3) for MNPs, DTT/ACN and PM respectively, from a total protein content of 54µgµL -1 . Using GeLC-MS/MS analysis, MNPs depletion shows good efficiency in removing high molecular weight proteins (>80kDa). Due to the synergic effect between the reagents DTT and ACN, DTT/ACN-based depletion offers good performance in the depletion of thiol-rich proteins, such as albumin and transferrin (DTT action), as well as of high molecular weight proteins (ACN action). Furthermore, PM equalization confirms its efficiency in concentrating low-abundant proteins, decreasing the dynamic range of protein levels in human serum. Direct comparison between the treatments reveals 72 proteins identified when using MNP depletion (43 of them exclusively by this method), but only 20 proteins using DTT/ACN (seven exclusively by this method). Additionally, after PM treatment 30 proteins were identified, seven exclusively by this method. Thus, MNPs and DTT/ACN depletion can be simple, quick, cheap, and robust alternatives for immunochemistry-based protein depletion, providing a potential strategy in the search for disease biomarkers. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Heavy ion physics at CERN

    International Nuclear Information System (INIS)

    Vesztergombi, G.

    1991-01-01

    A summary of the present status and future plans for heavy ion experiments at CERN-SPS and CERN-LHC accelerators is given. The planned three phases give possibilities to study the properties of the quark-gluon-plasma (QGP). At the present stage the feasibility of high energy ion-ion experiments with their very abundant secondary hadron production, shows that there is a chance to obtain high densities, and to look for the onset of new, collective phenomena. In a second phase, there should be a chance to obtain more conclusive evidence for the onset of quark deconfinement. In the third stage, the average energy densities rise above the deconfinement threshold, so that a study of the properties of QGP should become possible. (G.P.)

  7. Atomic forces between noble gas atoms, alkali ions, and halogen ions for surface interactions

    Science.gov (United States)

    Wilson, J. W.; Outlaw, R. A.; Heinbockel, J. H.

    1988-01-01

    The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base developed from analysis of the two-body potential data, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas surfaces and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

  8. Global abundance of planktonic heterotrophic protists in the deep ocean

    Science.gov (United States)

    Pernice, Massimo C; Forn, Irene; Gomes, Ana; Lara, Elena; Alonso-Sáez, Laura; Arrieta, Jesus M; del Carmen Garcia, Francisca; Hernando-Morales, Victor; MacKenzie, Roy; Mestre, Mireia; Sintes, Eva; Teira, Eva; Valencia, Joaquin; Varela, Marta M; Vaqué, Dolors; Duarte, Carlos M; Gasol, Josep M; Massana, Ramon

    2015-01-01

    The dark ocean is one of the largest biomes on Earth, with critical roles in organic matter remineralization and global carbon sequestration. Despite its recognized importance, little is known about some key microbial players, such as the community of heterotrophic protists (HP), which are likely the main consumers of prokaryotic biomass. To investigate this microbial component at a global scale, we determined their abundance and biomass in deepwater column samples from the Malaspina 2010 circumnavigation using a combination of epifluorescence microscopy and flow cytometry. HP were ubiquitously found at all depths investigated down to 4000 m. HP abundances decreased with depth, from an average of 72±19 cells ml−1 in mesopelagic waters down to 11±1 cells ml−1 in bathypelagic waters, whereas their total biomass decreased from 280±46 to 50±14 pg C ml−1. The parameters that better explained the variance of HP abundance were depth and prokaryote abundance, and to lesser extent oxygen concentration. The generally good correlation with prokaryotic abundance suggested active grazing of HP on prokaryotes. On a finer scale, the prokaryote:HP abundance ratio varied at a regional scale, and sites with the highest ratios exhibited a larger contribution of fungi molecular signal. Our study is a step forward towards determining the relationship between HP and their environment, unveiling their importance as players in the dark ocean's microbial food web. PMID:25290506

  9. Dissociative recombination and excitation in ion storage rings

    International Nuclear Information System (INIS)

    Larsson, Mats

    2000-01-01

    The application of ion storage rings to the study of electron-molecular ion interaction has led to an experimental breakthrough. The development since the first experiments with molecular ions in storage rings about seven years ago, which in themselves represented a big leap forward, has been striking, and was impossible to envision at the outset. The development has been driven by advances in accelerator physics, detector technology, challenging applications in astrophysics and atmospheric physics, and by a close interplay with theory. Despite the remarkable progress, many important questions remain unanswered. For example, even for someone with a good knowledge of molecular physics it may come as a surprise that it is far from understood how the simplest polyatomic molecule H 3 + recombines with electrons, and it remains an experimental controversy at what rate it recombines

  10. Experimental Evaluation of a Negative Ion Source for a Heavy Ion Fusion Negative Ion Driver

    International Nuclear Information System (INIS)

    Grisham, L.R.; Hahto, S.K.; Hahto, S.T.; Kwan, J.W.; Leung, K.N.

    2004-01-01

    Negative halogen ions have recently been proposed as a possible alternative to positive ions for heavy ion fusion drivers because electron accumulation would not be a problem in the accelerator, and if desired, the beams could be photo-detached to neutrals. To test the ability to make suitable quality beams, an experiment was conducted at Lawrence Berkeley National Laboratory using chlorine in an RF-driven ion source. Without introducing any cesium (which is required to enhance negative ion production in hydrogen ion sources) a negative chlorine current density of 45 mA/cm 2 was obtained under the same conditions that gave 57 45 mA/cm 2 of positive chlorine, suggesting the presence of nearly as many negative ions as positive ions in the plasma near the extraction plane. The negative ion spectrum was 99.5% atomic chlorine ions, with only 0.5% molecular chlorine, and essentially no impurities. Although this experiment did not incorporate the type of electron suppression technology that i s used in negative hydrogen beam extraction, the ratio of co-extracted electrons to Cl - was as low as 7 to 1, many times lower than the ratio of their mobilities, suggesting that few electrons are present in the near-extractor plasma. This, along with the near-equivalence of the positive and negative ion currents, suggests that the plasma in this region was mostly an ion-ion plasma. The negative chlorine current density was relatively insensitive to pressure, and scaled linearly with RF power. If this linear scaling continues to hold at higher RF powers, it should permit current densities of 100 45 mA/cm 2 , sufficient for present heavy ion fusion injector concepts. The effective ion temperatures of the positive and negative ions appeared to be similar and relatively low for a plasma source

  11. Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH + (Rg = He, Ne, Ar, Kr, Xe): ab initio study

    Science.gov (United States)

    Cukras, Janusz; Antušek, Andrej; Holka, Filip; Sadlej, Joanna

    2009-06-01

    Extensive ab initio calculations of static electric properties of molecular ions of general formula RgH + (Rg = He, Ne, Ar, Kr, Xe) involving the finite field method and coupled cluster CCSD(T) approach have been done. The relativistic effects were taken into account by Douglas-Kroll-Hess approximation. The numerical stability and reliability of calculated values have been tested using the systematic sequence of Dunning's cc-pVXZ-DK and ANO-RCC-VQZP basis sets. The influence of ZPE and pure vibrational contribution has been discussed. The component αzz has increasing trend in RgH + while the relativistic effect on αzz leads to a small increase of this molecular parameter.

  12. Gas Chromatographic-Ion Trap Mass Spectrometric Analysis of Volatile Organic Compounds by Ion-Molecule Reactions Using the Electron-Deficient Reagent Ion CCl{3/+}

    Science.gov (United States)

    Wang, Cheng-Zhong; Su, Yue; Wang, Hao-Yang; Guo, Yin-Long

    2011-10-01

    When using tetrachloromethane as the reagent gas in gas chromatography-ion trap mass spectrometry equipped with hybrid ionization source, the cation CCl{3/+} was generated in high abundance and further gas-phase experiments showed that such an electron-deficient reagent ion CCl{3/+} could undergo interesting ion-molecule reactions with various volatile organic compounds, which not only present some informative gas-phase reactions, but also facilitate qualitative analysis of diverse volatile compounds by providing unique mass spectral data that are characteristic of particular chemical structures. The ion-molecule reactions of the reagent ion CCl{3/+} with different types of compounds were studied, and results showed that such reactions could give rise to structurally diagnostic ions, such as [M + CCl3 - HCl]+ for aromatic hydrocarbons, [M - OH]+ for saturated cyclic ether, ketone, and alcoholic compounds, [M - H]+ ion for monoterpenes, M·+ for sesquiterpenes, [M - CH3CO]+ for esters, as well as the further fragment ions. The mechanisms of ion-molecule reactions of aromatic hydrocarbons, aliphatic ketones and alcoholic compounds with the reagent ion CCl{3/+} were investigated and proposed according to the information provided by MS/MS experiments and theoretical calculations. Then, this method was applied to study volatile organic compounds in Dendranthema indicum var. aromaticum and 20 compounds, including monoterpenes and their oxygen-containing derivatives, aromatic hydrocarbon and sesquiterpenes were identified using such ion-molecule reactions. This study offers a perspective and an alternative tool for the analysis and identification of various volatile compounds.

  13. Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Duboué-Dijon, Elise; Mason, Philip E; Fischer, Henry E; Jungwirth, Pavel

    2018-04-05

    Magnesium and zinc dications possess the same charge and have an almost identical size, yet they behave very differently in aqueous solutions and play distinct biological roles. It is thus crucial to identify the origins of such different behaviors and to assess to what extent they can be captured by force-field molecular dynamics simulations. In this work, we combine neutron scattering experiments in a specific mixture of H 2 O and D 2 O (the so-called null water) with ab initio molecular dynamics simulations to probe the difference in the hydration structure and ion-pairing properties of chloride solutions of the two cations. The obtained data are used as a benchmark to develop a scaled-charge force field for Mg 2+ that includes electronic polarization in a mean field way. We show that using this electronic continuum correction we can describe aqueous magnesium chloride solutions well. However, in aqueous zinc chloride specific interaction terms between the ions need to be introduced to capture ion pairing quantitatively.

  14. International bulletin on atomic and molecular data for fusion. No.2

    International Nuclear Information System (INIS)

    Beaty, E.C.; Katsonis, K.

    1977-10-01

    This bulletin deals with atomic and molecular data for fusion (spectroscopic data, atomic and molecular collisions, surface effects, ...). Particular emphasis is given to data applicable to Tokamak devices. A bibliography for the most recent data presented in the document is provided. A description of work in progress and ''Data Requests'' in the fusion field are also mentioned. Numerical data on light ion sputtering yields of first wall materials, electron capture and impact ionization for iron ions colliding with molecular hydrogen and charge exchange between multicharged ions and helium, argon, and, atomic or molecular hydrogen are given

  15. Chemical Abundance Analysis of Moving Group W11450 (Latham 1)

    Science.gov (United States)

    O'Connell, Julia E.; Martens, Kylee; Frinchaboy, Peter M.

    2016-12-01

    We present elemental abundances for all seven stars in Moving Group W11450 (Latham 1) to determine if they may be chemically related. These stars appear to be both spatially and kinematically related, but no spectroscopic abundance analysis exists in literature. Abundances for eight elements were derived via equivalent width analyses of high-resolution (R ˜ 60,000), high-signal-to-noise ratio ( ˜ 100) spectra obtained with the Otto Struve 2.1 m telescope and the Sandiford Echelle Spectrograph at McDonald Observatory. The large star-to-star scatter in metallicity, -0.55 ≤ [Fe/H] ≤slant 0.06 dex (σ = 0.25), implies these stars were not produced from the same chemically homogeneous molecular cloud, and are therefore not part of a remnant or open cluster as previously proposed. Prior to this analysis, it was suggested that two stars in the group, W11449 and W11450, are possible wide binaries. The candidate wide binary pair show similar chemical abundance patterns with not only iron but with other elements analyzed in this study, suggesting the proposed connection between these two stars may be real.

  16. Contributions to the study of positive ion kinetics in gases

    International Nuclear Information System (INIS)

    Popescu, A.

    1978-01-01

    Extensive studies on cesium ion kinetics in cesium and cesium-noble gas mixtures were performed. The obtained data are correlated with the measured parameters of the thermionic diodes. The mobility of atomic and molecular cesium ions at low electric fields, including zero electric field, in cesium and cesium krypton mixtures were measured using the time of flight method and a special thermionic ion detector. The atomic ion conversion into molecular ions is theoretically considered in the diffusion equation of the charged particles and the obtained analytical relation is in good agreement with the experimental cesium measured data. The reaction rate of the ion conversion in cesium is considered from these measurements. Measurements on the diffused plasma through the anode (provided with holes) of the cesium thermionic diode supply data on the anode sheath, the ratio of electronic and ionic current, electron temperature and the nature of the cesium ions (atomic or molecular) for various modes of the low voltage arc discharge. The obtained data have been used for the optimization of the thermionic diode parameters, as well as for the development of a new type of device for the detection of impurities in the air. (author)

  17. Study of the interaction of multiply charged ions and complex systems of biological interest: effects of the molecular environment

    International Nuclear Information System (INIS)

    Capron, Michael

    2011-01-01

    This PhD thesis describes the experimental study of the interaction between slow multiply charged ions (tens of keV) and molecular systems of biological interest (amino acids and nucleobases). It is the aim to identify and to better understand the effect of a molecular environment on different collision induced phenomena. To do so, the time of flight spectra of cationic products emerging from collisions with isolated molecules as well as clusters are compared. It is shown that the molecular environment protects the molecule as it allows to distribute the transferred energies and charges over the whole system (global decrease of the fragmentation and quenching of some fragmentation channels). Furthermore, in the case of adenine clusters, the molecular environment weakens some intramolecular bonds. Moreover, products of chemical reactions are observed concerning proton transfer processes in hydrated cluster of adenine and the formation of peptides bonds between beta-alanine molecules in a cluster. The latter finding is studied as a function of the cluster size and type of the projectile. Some criteria for peptide bond formation, such as flexibility and geometry of the molecule, are investigated for different amino acids. (author)

  18. Development of a TOF SIMS setup at the Zagreb heavy ion microbeam facility

    Science.gov (United States)

    Tadić, Tonči; Bogdanović Radović, Iva; Siketić, Zdravko; Cosic, Donny Domagoj; Skukan, Natko; Jakšić, Milko; Matsuo, Jiro

    2014-08-01

    We describe a new Time-of-flight Secondary Ion Mass Spectrometry (TOF SIMS) setup for MeV SIMS application, which is constructed and installed at the heavy ion microbeam facility at the Ruđer Bošković Institute in Zagreb. The TOF-SIMS setup is developed for high sensitivity molecular imaging using a heavy ion microbeam that focuses ion beams (from C to I) with sub-micron resolution. Dedicated pulse processing electronics for MeV SIMS application have been developed, enabling microbeam-scanning control, incoming ion microbeam pulsing and molecular mapping. The first results showing measured MeV SIMS spectra as well as molecular maps for samples of interest are presented and discussed.

  19. Development of a TOF SIMS setup at the Zagreb heavy ion microbeam facility

    International Nuclear Information System (INIS)

    Tadić, Tonči; Bogdanović Radović, Iva; Siketić, Zdravko; Cosic, Donny Domagoj; Skukan, Natko; Jakšić, Milko; Matsuo, Jiro

    2014-01-01

    We describe a new Time-of-flight Secondary Ion Mass Spectrometry (TOF SIMS) setup for MeV SIMS application, which is constructed and installed at the heavy ion microbeam facility at the Ruđer Bošković Institute in Zagreb. The TOF-SIMS setup is developed for high sensitivity molecular imaging using a heavy ion microbeam that focuses ion beams (from C to I) with sub-micron resolution. Dedicated pulse processing electronics for MeV SIMS application have been developed, enabling microbeam-scanning control, incoming ion microbeam pulsing and molecular mapping. The first results showing measured MeV SIMS spectra as well as molecular maps for samples of interest are presented and discussed

  20. Cryogenic trapping of keV ion beams at the CSR prototype

    Energy Technology Data Exchange (ETDEWEB)

    Menk, Sebastian; Blaum, Klaus; Froese, Michael; Grieser, Manfred; Lange, Michael; Orlov, Dimitry; Sieber, Thomas; Hahn, Robert von; Varju, Jozef; Wolf, Andreas [Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany); Heber, Oded; Rappaport, Michael; Zajfman, Daniel [Weizmann Institut of Science, Rehovot (Israel)

    2009-07-01

    A Cryogenic Trap for Fast ion beams (CTF) was built to explore cooling techniques and test thermal decoupling of ion optics for the development of the electrostatic Cryogenic Storage Ring (CSR). These challenging projects will lead to a new experimental field of atomic and molecular physics with keV ion beams. The cold conditions of 2-10 K minimize the blackbody radiation field and are expected to lead to extremely low restgas densities (equivalent pressure at room temperature {approx}10{sup -13} mbar) which result in long storage lifetimes and for molecular ions to radiative cooling to their ro-vibrational ground states. The CTF consists of two stacks of electrostatic mirror electrodes allowing the storage of up to 20 keV ion beams. Cryogenic ion beam storage has been realized with this device using a liquid helium refrigeration system to cool down the experimental trapping area to few-Kelvin cryogenic temperatures and experiments with cryogenically trapped molecular nitrogen ions have been performed to verify the low vacuum conditions by measuring their storage lifetimes.

  1. Bi-Abundance Ionisation Structure of the Wolf-Rayet Planetary Nebula PB 8

    Science.gov (United States)

    Danehkar, A.

    2018-01-01

    The planetary nebula PB 8 around a [WN/WC]-hybrid central star is one of planetary nebulae with moderate abundance discrepancy factors (ADFs 2-3), which could be an indication of a tiny fraction of metal-rich inclusions embedded in the nebula (bi-abundance). In this work, we have constructed photoionisation models to reproduce the optical and infrared observations of the planetary nebula PB 8 using a non-LTE stellar model atmosphere ionising source. A chemically homogeneous model initially used cannot predict the optical recombination lines. However, a bi-abundance model provides a better fit to most of the observed optical recombination lines from N and O ions. The metal-rich inclusions in the bi-abundance model occupy 5.6% of the total volume of the nebula, and are roughly 1.7 times cooler and denser than the mean values of the surrounding nebula. The N/H and O/H abundance ratios in the metal-rich inclusions are 1.0 and 1.7 dex larger than the diffuse warm nebula, respectively. To reproduce the Spitzer spectral energy distribution of PB 8, dust grains with a dust-to-gas ratio of 0.01 (by mass) were also included. It is found that the presence of metal-rich inclusions can explain the heavy element optical recombination lines, while a dual-dust chemistry with different grain species and discrete grain sizes likely produces the infrared continuum of this planetary nebula. This study demonstrates that the bi-abundance hypothesis, which was examined in a few planetary nebulae with large abundance discrepancies (ADFs > 10), could also be applied to those typical planetary nebulae with moderate abundance discrepancies.

  2. Abundance estimation and Conservation Biology

    Directory of Open Access Journals (Sweden)

    Nichols, J. D.

    2004-06-01

    led to the inference that increased recruitment was largely responsible for the improvements in population status and growth. However, various data sources also indicated that this increase in recruitment was likely a result of increased immigration rather than improved reproduction on the area. This latter inference is important from a conservation perspective in indicating the importance of birds in other locations to growth and health of the study population. Lukacs and Burnham presented material to be published elsewhere that dealt with the use of genetic markers in capture–recapture studies. The data sources for such studies are samples of hair or feces, which are then analyzed using molecular genetic techniques in order to determine individual genotypes with respect to a usually small number of loci. Two types of classification error can arise in such analyses. First, if only a small number of loci is examined, then there may be nonnegligible probabilities that multiple individual animals will have the same genotypes. The second type of error arises during the polymerase chain reaction (PCR process and can result from failure of alleles to amplify (allelic dropout or from PCR inhibitors in hair and feces that produce the appearance of false alleles or misprinting (Creel et al., 2003. Lukacs and Burnham developed models that formally incorporate possible misclassification of samples resulting from these errors. These models permit estimation of parameters such as abundance and survival in a manner that properly incorporates this uncertainty of individual identity. We anticipate that noninvasive sampling based on molecular genetic analyses of hair or feces will become extremely important for some species, and that the models of Lukacs and Burnham will become very popular for such analyses. MacKenzie & Nichols (2004 discuss the use of occupancy (proportion of patches or habitat area that is occupied as a surrogate for abundance. In cases of territorial species

  3. Abundance estimation and conservation biology

    Science.gov (United States)

    Nichols, J.D.; MacKenzie, D.I.

    2004-01-01

    inference that increased recruitment was largely responsible for the improvements in population status and growth. However, various data sources also indicated that this increase in recruitment was likely a result of increased immigration rather than improved reproduction on the area. This latter inference is important from a conservation perspective in indicating the importance of birds in other locations to growth and health of the study population. Lukacs and Burnham presented material to be published elsewhere that dealt with the use of genetic markers in capture–recapture studies. The data sources for such studies are samples of hair or feces, which are then analyzed using molecular genetic techniques in order to determine individual genotypes with respect to a usually small number of loci. Two types of classification error can arise in such analyses. First, if only a small number of loci is examined, then there may be nonnegligible probabilities that multiple individual animals will have the same genotypes. The second type of error arises during the polymerase chain reaction (PCR) process and can result from failure of alleles to amplify (allelic dropout) or from PCR inhibitors in hair and feces that produce the appearance of false alleles or misprinting (Creel et al., 2003). Lukacs and Burnham developed models that formally incorporate possible misclassification of samples resulting from these errors. These models permit estimation of parameters such as abundance and survival in a manner that properly incorporates this uncertainty of individual identity. We anticipate that noninvasive sampling based on molecular genetic analyses of hair or feces will become extremely important for some species, and that the models of Lukacs and Burnham will become very popular for such analyses. MacKenzie & Nichols (2004) discuss the use of occupancy (proportion of patches or habitat area that is occupied) as a surrogate for abundance. In cases of territorial species and where

  4. Structure of Ion Outflow in the Martian Magnetotail

    Science.gov (United States)

    McFadden, J. P.; Mitchell, D.; Luhmann, J. G.; Connerney, J. E. P.; Jakosky, B. M.

    2017-12-01

    The Suprathermal And Thermal Ion Composition (STATIC) sensor on the MAVEN spacecraft provides a detailed look at the structure of ion outflow in the Martian magnetotail including ion composition, energization, and flow. Mars' magnetotail contains a mixture of cold (multi-species ions, tailward-moving cold multi-species ions, suprathermal ions of a few tens of eV, warm (about 100 eV) proton populations, and heavy (primarily O+) pickup ions at energies from 1 to 10 keV which may display several simultaneous peaks in energy flux. The cold tailward-moving ions represent a significant fraction of the Martian ion loss, perhaps comparable to loses from molecular oxygen dissociation. The suprathermal tail that accompanies the cold ions varies greatly and provides clues to ion escape. The warm protons, on first examination, appear to be of sheath origin, displaying a similar energy distribution and accompanied by a tenuous warm population at M/Q=2 (which could be either solar wind alphas or molecular hydrogen ions of ionospheric origin). STATIC produces a weak ghost peak at M/Q=11-12 when observing molecular hydrogen ions, but not alphas, often allowing the instrument to distinguish the source of protons. Measurements show the warm protons are of ionospheric origin in the central tail and transition to sheath plasma in the umbra. Energetic (1-10 keV) pickup oxygen in the magnetotail is produced on the nightside, near the pole where the IMF convection electric field points toward the planet, the same hemisphere where sputtering occurs. When two spectral peaks are observed, these tailward-moving ions differ in direction by relatively small angles (about 20 degrees). These peaks can persist for tens of minutes indicating approximately time-stationary acceleration, and therefore acceleration in potential fields. Magnetotail structure and geometry can be inferred not only from the local magnetic field, but also from the measured electron distributions which indicate source

  5. Reactivities of some thiol collectors and their interactions with Ag (+1) ion by molecular modeling

    Energy Technology Data Exchange (ETDEWEB)

    Yekeler, Hulya; Yekeler, Meftuni

    2004-09-15

    The most commonly used collectors for sulfide minerals in the mining industry are the thiol collectors for the recovery of these minerals from their associated gangues by froth flotation. For this reason, a great deal of attention has been paid to understand the attachment mechanism of thiol collectors to metal sulfide surfaces. The density functional theory (DFT) calculations at the B3LYP/3-21G* and B3LYP/6-31++G** levels were employed to propose the flotation responses of these thiol collectors, namely, diethyl dithiocarbamate, ethyl dithiocarbamate, ethyl dithiocarbonate, ethyl trithiocarbonate and ethyl dithiophosphate ions, and to study the interaction energies of these collectors with Ag (+1) ion in connection to acanthite (Ag{sub 2}S) mineral. The calculated interaction energies, {delta}E, were interpreted in terms of the highest occupied molecular orbital (HOMO) energies of the isolated collector ions. The results show that the HOMOs are strongly localized to the sulfur atoms and the HOMO energies can be used as a reactivity descriptor for the flotation ability of the thiol collectors. Using the HOMO and {delta}E energies, the reactivity order of the collectors is found to be (C{sub 2}H{sub 5}){sub 2}NCS{sub 2}{sup -} > C{sub 2}H{sub 5}NHCS{sub 2}{sup -} > C{sub 2}H{sub 5}OCS{sub 2}{sup -} > C{sub 2}H{sub 5}SCS{sub 2}{sup -} > (C{sub 2}H{sub 5}O)(OH)PS{sub 2}{sup -}. The theoretically obtained results are in good agreement with the experimental data reported.

  6. Molecular form factors in X-ray crystallography

    NARCIS (Netherlands)

    Groenewegen, P.P.M.; Feil, D.

    1969-01-01

    The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular

  7. The abundance determination in a stellar atmosphere. Pt. 1

    International Nuclear Information System (INIS)

    Dumont, S.; Heidmann, N.; Pecker, J.C.; Jefferies, J.T.

    1975-01-01

    It is shown that the classical LTE analysis of an atomic spectrum of a solar-like star leads to values of the abundance A which may be different from the real values. Various uncertainties affect the results derived from neutral lines. However, proper selection of the observational data, for instance use of ion lines, can lead, in similar cases at least, to good values of A. These conclusions concern the solar-like case; however, they emphasize that, in all cases, the effect of departures from LTE needs very careful discussion. (orig.) [de

  8. Practical application of in silico fragmentation based residue screening with ion mobility high-resolution mass spectrometry.

    Science.gov (United States)

    Kaufmann, Anton; Butcher, Patrick; Maden, Kathry; Walker, Stephan; Widmer, Mirjam

    2017-07-15

    A screening concept for residues in complex matrices based on liquid chromatography coupled to ion mobility high-resolution mass spectrometry LC/IMS-HRMS is presented. The comprehensive four-dimensional data (chromatographic retention time, drift time, mass-to-charge and ion abundance) obtained in data-independent acquisition (DIA) mode was used for data mining. An in silico fragmenter utilizing a molecular structure database was used for suspect screening, instead of targeted screening with reference substances. The utilized data-independent acquisition mode relies on the MS E concept; where two constantly alternating HRMS scans (low and high fragmentation energy) are acquired. Peak deconvolution and drift time alignment of ions from the low (precursor ion) and high (product ion) energy scan result in relatively clean product ion spectra. A bond dissociation in silico fragmenter (MassFragment) supplied with mol files of compounds of interest was used to explain the observed product ions of each extracted candidate component (chromatographic peak). Two complex matrices (fish and bovine liver extract) were fortified with 98 veterinary drugs. Out of 98 screened compounds 94 could be detected with the in silico based screening approach. The high correlation among drift time and m/z value of equally charged ions was utilized for an orthogonal filtration (ranking). Such an orthogonal ion mobility based filter removes multiply charged ions (e.g. peptides and proteins from the matrix) as well as noise and artefacts. Most significantly, this filtration dramatically reduces false positive findings but hardly increases false negative findings. The proposed screening approach may offer new possibilities for applications where reference compounds are hardly or not at all commercially available. Such areas may be the analysis of metabolites of drugs, pyrrolizidine alkaloids, marine toxins, derivatives of sildenafil or novel designer drugs (new psychoactive substances

  9. Study of heliumlike neon using an electron beam ion trap

    International Nuclear Information System (INIS)

    Wargelin, B.J.; Kahn, S.M.; Beiersdorfer, P.

    1992-01-01

    The 2-to-1 spectra of several astrophysically abundant He-like ions are being studied using the Electron Beam Ion Trap (EBIT) at Lawrence Livermore National Laboratory. Spectra are recorded for a broad range of plasma parameters, including electron density, energy, and ionization balance. We describe the experimental equipment and procedure and present some typical data

  10. Desorption of organic molecules with fast incident atomic and polyatomic ions

    International Nuclear Information System (INIS)

    Hunt, J.E.; Salehpour, M.; Fishel, D.L.

    1989-01-01

    In 1974, Macfarlane and coworkers introduced a new mass spectrometric technique based on desorption-ionization of sample molecules from solid targets by the impact of fast heavy ions (fission fragments) from 252 Cf. The process of ion-induced desorption of molecular ions from surfaces is not yet fully understood, although a large amount of experimental data related to the mechanism has been published. This paper concerns the use of fast incident polyatomic ions to induce desorption of secondary molecular ions of valine and chlorophyll from surfaces. Polyatomic ions are unique in that they are a collection of temporally and spatially correlated atoms. The main finding in this study is that incident polyatomic ions produce drastic enhancements in the secondary ion yields over atomic ions. Also, two types of nonlinear effects in desorption have been observed and will be discussed

  11. Ion source operating at the Unilac injector

    International Nuclear Information System (INIS)

    Mueller, M.; Jacoby, W.

    1977-01-01

    The Unilac injection velocity (v = 0.005 X c) and the maximum potential difference between ion source and ground (320 kV) limit positive ion acceleration to a specific charge of not less than 0.0336 (corresponding to 238 U 8+ ). Ion sources qualified for the Unilac must be able to produce a charge spectrum with high intensities in the required charge states (1 - 10 particle μA). This requirement is satisfied for all elements by the Dubna type heated cathode penning ion source. Obviously, for isotopes of low natural abundance high beam currents can only be produced by employing enriched isotopes as feeding materials. Presently the injector is equipped with one penning ion source and one duoplasmatron ion source. 90% of the noble gas ions are provided by the duoplasmatron ion source, whereas ion beams of solids are exclusively furnished by the penning source. In particular, this latter source is well suited and highly developped for producing ion beams from solids by means of the sputtering process. In the future, however, we intend to produce metal ions up to a mass of 100 by a sputter version of the duoplasmatron. (orig.) [de

  12. Abundance of introduced species at home predicts abundance away in herbaceous communities

    Science.gov (United States)

    Firn, Jennifer; Moore, Joslin L.; MacDougall, Andrew S.; Borer, Elizabeth T.; Seabloom, Eric W.; HilleRisLambers, Janneke; Harpole, W. Stanley; Cleland, Elsa E.; Brown, Cynthia S.; Knops, Johannes M.H.; Prober, Suzanne M.; Pyke, David A.; Farrell, Kelly A.; Bakker, John D.; O'Halloran, Lydia R.; Adler, Peter B.; Collins, Scott L.; D'Antonio, Carla M.; Crawley, Michael J.; Wolkovich, Elizabeth M.; La Pierre, Kimberly J.; Melbourne, Brett A.; Hautier, Yann; Morgan, John W.; Leakey, Andrew D.B.; Kay, Adam; McCulley, Rebecca; Davies, Kendi F.; Stevens, Carly J.; Chu, Cheng-Jin; Holl, Karen D.; Klein, Julia A.; Fay, Phillip A.; Hagenah, Nicole; Kirkman, Kevin P.; Buckley, Yvonne M.

    2011-01-01

    Many ecosystems worldwide are dominated by introduced plant species, leading to loss of biodiversity and ecosystem function. A common but rarely tested assumption is that these plants are more abundant in introduced vs. native communities, because ecological or evolutionary-based shifts in populations underlie invasion success. Here, data for 26 herbaceous species at 39 sites, within eight countries, revealed that species abundances were similar at native (home) and introduced (away) sites - grass species were generally abundant home and away, while forbs were low in abundance, but more abundant at home. Sites with six or more of these species had similar community abundance hierarchies, suggesting that suites of introduced species are assembling similarly on different continents. Overall, we found that substantial changes to populations are not necessarily a pre-condition for invasion success and that increases in species abundance are unusual. Instead, abundance at home predicts abundance away, a potentially useful additional criterion for biosecurity programmes.

  13. Latitude and pH driven trends in the molecular composition of DOM across a north south transect along the Yenisei River

    Science.gov (United States)

    Roth, Vanessa-Nina; Dittmar, Thorsten; Gaupp, Reinhard; Gleixner, Gerd

    2013-12-01

    We used electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FT-ICR-MS) to identify the molecular composition of dissolved organic matter (DOM) collected from different ecosystems along a transect crossing Siberia’s northern and middle Taiga. This information is urgently needed to help elucidate global carbon cycling and export through Russian rivers. In total, we analyzed DOM samples from eleven Yenisei tributaries and seven bogs. Freeze-dried and re-dissolved DOM was desalted via solid phase extraction (SPE) and eluted in methanol for ESI-FT-ICR-MS measurements. We recorded 15209 different masses and identified 7382 molecular formulae in the mass range between m/z = 150 and 800. We utilized the relative FT-ICR-MS signal intensities of 3384 molecular formulae above a conservatively set limit of detection and summarized the molecular characteristics for each measurement using ten magnitude-weighted parameters ((O/C)w, (H/C)w, (N/C)w, (DBE)w, (DBE/C)w, (DBE/O)w, (DBE-O)w, (C#)w, (MW)w and (AI)w) for redundancy analysis. Consequently, we revealed that the molecular composition of DOM depends mainly on pH and geographical latitude. After applying variation partitioning to the peak data, we isolated molecular formulae that were strongly positive or negatively correlated with latitude and pH. We used the chemical information from 13 parameters (C#, H#, N#, O#, O/C, H/C, DBE, DBE/C, DBE/O, AI, N/C, DBE-O and MW) to characterize the extracted molecular formulae. Using latitude along the gradient representing climatic variation, we found a higher abundance of smaller molecules, nitrogen-containing compounds and unsaturated Cdbnd C functionalities at higher latitudes. As possible reasons for the different molecular characteristics occurring along this gradient, we suggested that the decomposition was temperature dependent resulting to a higher abundance of non-degraded lignin-derived phenolic substances. We demonstrated that bog samples

  14. Destruction of C2H4O2 isomers in ice-phase by X-rays: Implication on the abundance of acetic acid and methyl formate in the interstellar medium

    Science.gov (United States)

    Rachid, Marina G.; Faquine, Karla; Pilling, S.

    2017-12-01

    The C2H4O2 isomers methyl formate (HCOOCH3), acetic acid (CH3COOH) and glycoaldehyde (HOCH2CHO) have been detected in molecular clouds in the interstellar medium, as well as, hot cores, hot corinos and around protostellar objects. However, their abundances are very different, being methyl formate more abundant than the other two isomers. This fact may be related to the different destruction by ionizing radiation of these molecules. The goal of this work is experimentally study the photodissociation processes of methyl formate and acetic acid ices when exposed to broadband soft X-ray from 6 up to 2000 eV. The experiments were performed coupled to the SGM beamline in the Brazilian Synchrotron Light Source (LNLS/CNPEM) at Campinas, Brazil. The simulated astrophysical ices (12 K) were monitored throughout the experiment using infrared vibrational spectroscopy (FTIR). The analysis of processed ices allowed the determination of the effective destruction cross sections of the parent molecules as well as the effective formation cross section of daughter molecular species such as CO, CO2, H2O, CH4 and H2CO (only for methyl formate) and the hydrocarbons C2H6 and C5H10 (only for acetic acid). The half-lives of molecules at ices toward young stellar objects (YSOs) and inside molecular clouds (e.g. Sgr B2 and W51) due to the presence of incoming soft X-rays were estimated. We determined the effective formation rate and the branching ratios for assigned daughter species after the establishment of a chemical equilibrium. The main product from photodissociation of both methyl formate and acetic acid is CO, that can be formed by recombination of ions, formed during the photodissociation, in the ice surface. The relative abundance between methyl formate and acetic acid (NCH3COOH/NHCOOCH3) in different astronomical scenarios and their column density evolution in the presence of X-rays were calculated. Our results suggest that such radiation field can be one of the factors that

  15. Investigation of the intermediate LK molecular orbital radiation in heavy ion-atom collisions

    International Nuclear Information System (INIS)

    Frank, W.; Kaun, K.-H.; Manfrass, P.

    1981-01-01

    The continuum consisting of an intensive low-energy and a high-energy components in heavy-ion atom collision systems with atomic numbers Z 1 , Z 2 > 28 is studied. The aim of the study is to prove that the C1 continuum cannot be caused by ridiative electron capture (REC) being molecular orbital (MO) radiation to the 2ptau level. It is shown that the comparison of the C1 yields obtained in Kr+Nb asymmetric collisions in gas and solid targets is associated with the formation of vacancies in the lower-Z collision partner and can be interpreted as quasimolecular radiation to the 2ptau orbital level. The strong suppression of the C2 component in the gas target experimets indicates that the MO radiation to the 1stau orbit is emitted preferentially in the two-collision process in symmetric and near-symmetric systems with Z 1 , Z 2 [ru

  16. Simple molecular model for the binding of antibiotic molecules to bacterial ion channels

    Science.gov (United States)

    Mafé, Salvador; Ramírez, Patricio; Alcaraz, Antonio

    2003-10-01

    A molecular model aimed at explaining recent experimental data by Nestorovich et al. [Proc. Natl. Acad. Sci. USA 99, 9789 (2002)] on the interaction of ampicillin molecules with the constriction zone in a channel of the general bacterial porin, OmpF (outer membrane protein F), is presented. The model extends T. L. Hill's theory for intermolecular interactions in a pair of binding sites [J. Am. Chem. Soc. 78, 3330 (1956)] by incorporating two binding ions and two pairs of interacting sites. The results provide new physical insights on the role of the complementary pattern of the charge distributions in the ampicillin molecule and the narrowest part of the channel pore. Charge matching of interacting sites facilitates drug binding. The dependence of the number of ampicillin binding events per second with the solution pH and salt concentration is explained qualitatively using a reduced number of fundamental concepts.

  17. Elemental abundances in nature - fortuity or conformity to natural laws?

    International Nuclear Information System (INIS)

    Kist, A.A.

    1995-01-01

    Nuclear analytical methods during the last decades have given a lot of new data on elemental composition of various natural materials. These data allow a return to the question of the regularities of element abundance. This question seems to be important from the point view of basic science as well as analytical chemistry (analytical procedure planning, expected element concentrations, choice of sufficient sensitivity and reproducibility, etc.). The most fruitful approach in this connection is the comparison of the elemental composition of some generalized systems with an element's fundamental characteristics and/or its position in the Periodical System. Stronger correlations can be found when the elemental characteristic (its position in the Periodic Table) versus abundance is considered within separate groups of elements. This idea is illustrated by considering elements' abundance in the Universe, Solar Systems, Earth crust, sea water, soils, plants, etc. Simple equations describe these function with acceptable agreement of tabular and calculated data. The coefficients of these equations in many cases were also connected with some fundamental characteristics such as ionization potential, ion potential, melting and boiling point, etc. (author) 9 refs.; 7 figs

  18. Spatially resolved images of reactive ions in the Orion Bar,★★.

    Science.gov (United States)

    Goicoechea, Javier R; Cuadrado, Sara; Pety, Jérôme; Bron, Emeric; Black, John H; Cernicharo, José; Chapillon, Edwige; Fuente, Asunción; Gerin, Maryvonne

    2017-05-01

    We report high angular resolution (4.9″×3.0″) images of reactive ions SH + , HOC + , and SO + toward the Orion Bar photodissociation region (PDR). We used ALMA-ACA to map several rotational lines at 0.8 mm, complemented with multi-line observations obtained with the IRAM 30 m telescope. The SH + and HOC + emission is restricted to a narrow layer of 2″- to 10″-width (≈800 to 4000 AU depending on the assumed PDR geometry) that follows the vibrationally excited [Formula: see text] emission. Both ions efficiently form very close to the H/H 2 transition zone, at a depth of A v ≲1 mag into the neutral cloud, where abundant C + , S + , and [Formula: see text] coexist. SO + peaks slightly deeper into the cloud. The observed ions have low rotational temperatures ( T rot ≈10-30 K≪ T k ) and narrow line-widths (~2-3 km s -1 ), a factor of ≃2 narrower that those of the lighter reactive ion CH + . This is consistent with the higher reactivity and faster radiative pumping rates of CH + compared to the heavier ions, which are driven relatively faster toward smaller velocity dispersion by elastic collisions and toward lower T rot by inelastic collisions. We estimate column densities and average physical conditions from an excitation model ( n (H 2 )≈10 5 -10 6 cm -3 , n ( e - )≈10 cm -3 , and T k ≈200 K). Regardless of the excitation details, SH + and HOC + clearly trace the most exposed layers of the UV-irradiated molecular cloud surface, whereas SO + arises from slightly more shielded layers.

  19. Molecular dynamics simulations of the role of electronic losses in damage creation of ion irradiated Tungsten

    International Nuclear Information System (INIS)

    Maya, P.N.; Deshpande, S.P

    2014-01-01

    Damage creation due to the irradiation of 14 MeV fusion neutrons and the subsequent mechanical failure and alteration of the fuel retention properties of tungsten plasma-facing materials is one of the major concerns of the fusion reactors. In addition to nuclear reactions and the subsequent transmutations, the energetic neutron impars its kinetic energy either partly or completely to a lattice tungsten atom thereby creating a primary knock-on atom (PKA) which, is considered as the onset of damage creation in the lattice. The PKA continues to undergo collisions with the lattice atoms which eventually leads to a collision cascade. In order to understand the collision process, one often simulates such systems using surrogate ions, such as energetic W ions itself, in particle accelerators and due to the experimental constraints (such as the stability of the beam) one often has to opt for high energetic ion beams (∼ 30 MeV) which surpasses the PKA energies created by neutron (∼100s of KeV) in W. Hence it is important to distinguish how the very high energetic tungsten atoms interact with the lattice atoms in comparison with the low energy PKA created by the neutron. One of the key difference is that at higher energies the electronic losses become important which decides the collision dynamics. In this presentation the effect of electronic losses in the damage creation using molecular dynamics simulations have been discussed

  20. Determination of the Deuterium Abundances in Water from 156 to 10,000 ppm by SIFT-MS

    Czech Academy of Sciences Publication Activity Database

    Španěl, Patrik; Shestivska, Violetta; Chippendale, T. W. E.; Smith, D.

    2011-01-01

    Roč. 22, č. 1 (2011), s. 179-186 ISSN 1044-0305 Institutional research plan: CEZ:AV0Z40400503 Keywords : deuterium abundance * total body water * selected ion flow tube mass spectrometry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.002, year: 2011