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Sample records for molecular hydrogen ions

  1. Precision studies of the hydrogen molecular ion and its isotopologues

    NASA Astrophysics Data System (ADS)

    Bekbayev, A. K.; Aznabayev, D. T.; Korobov, V. I.

    2015-08-01

    We present systematic calculations of the leading order relativistic corrections including the hyperfine splitting (HFS) for a wide range of rotational and vibrational states of the HT+ molecular ion. We also calculate the DC and AC Stark effects for the molecular hydrogen ions and H D + in the non-relativistic approximation. The influence of the DC Stark polarizability effect on the hyperfine substates of a ro-vibrational state is carefully analyzed. Our results enable the detailed evaluation of certain systematic shifts of the transition frequencies for the purpose of ultra-high-precision optical, microwave, or radio-frequency spectroscopy of the hydrogen molecular ions in a trap.

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

    SciTech Connect

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

    1995-11-01

    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.

  3. A Cartoon in One Dimension of the Hydrogen Molecular Ion

    ERIC Educational Resources Information Center

    Dutta, Sourav; Ganguly, Shreemoyee; Dutta-Roy, Binayak

    2008-01-01

    To illustrate the basic methodology involved in the quantum mechanics of molecules, a one-dimensional caricature of the hydrogen molecular ion (H[superscript +][subscript 2]) is presented, which is exactly solvable, in the Born-Oppenheimer approximation, in terms of elementary functions. The purpose of the exercise is to elucidate in a simple…

  4. Ion-Pair States in Triplet Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Setzer, W.; Baker, B. C.; Ashman, S.; Morgan, T. J.

    2016-05-01

    An experimental search is underway to observe the long range triplet ionic states H+ H- of molecular hydrogen. Resonantly enhanced multi-photon ionization of the metastable c 3∏u- 2 pπ state is used access to the R(1)nd1 n = 21 Rydberg state that serves as an intermediate stepping stone state to probe the energy region above the ionization limit with a second tunable laser photon. The metastable state is prepared by electron capture of 6 keV H2+ions in potassium in a molecular beam. Formation of the H+ H- triplet configuration involves triplet excited states of the H- ion, especially the 2p23Pe state, the second bound state of H- predicted to exist with a lifetime long compared to typical auto ionization lifetimes but not yet observed experimentally. Details of the experiment and preliminary results to date will be presented at the conference.

  5. High-precision spectroscopy of hydrogen molecular ions

    NASA Astrophysics Data System (ADS)

    Zhong, Zhen-Xiang; Tong, Xin; Yan, Zong-Chao; Shi, Ting-Yun

    2015-05-01

    In this paper, we overview recent advances in high-precision structure calculations of the hydrogen molecular ions ( and HD+), including nonrelativistic energy eigenvalues and relativistic and quantum electrodynamic corrections. In combination with high-precision measurements, it is feasible to precisely determine a molecular-based value of the proton-to-electron mass ratio. An experimental scheme is presented for measuring the rovibrational transition frequency (v,L) : (0,0) → (6,1) in HD+, which is currently underway at the Wuhan Institute of Physics and Mathematics. Project supported by the National Natural Science Foundation of China (Grants Nos. 11474316, 11004221, 10974224, and 11274348), the “Hundred Talent Program” of Chinese Academy of Sciences. Yan Zong-Chao was supported by NSERC, SHARCnet, ACEnet of Canada, and the CAS/SAFEA International Partnership Program for Creative Research Teams.

  6. Angle-resolved intensity and energy distributions of positive and negative hydrogen ions released from tungsten surface by molecular hydrogen ion impact

    NASA Astrophysics Data System (ADS)

    Kato, S.; Tanaka, N.; Sasao, M.; Kisaki, M.; Tsumori, K.; Nishiura, M.; Matsumoto, Y.; Kenmotsu, T.; Wada, M.; Yamaoka, H.

    2015-08-01

    Hydrogen ion reflection properties have been investigated following the injection of H+, H2+ and H3+ ions onto a polycrystalline W surface. Angle- and energy-resolved intensity distributions of both scattered H+ and H- ions are measured by a magnetic momentum analyzer. We have detected atomic hydrogen ions reflected from the surface, while molecular hydrogen ions are unobserved within our detection limit. The reflected hydrogen ion energy is approximately less than one-third of the incident beam energy for H3+ ion injection and less than a half of that for H2+ ion injection. Other reflection properties are very similar to those of monoatomic H+ ion injection. Experimental results are compared to the classical trajectory simulations using the ACAT code based on the binary collision approximation.

  7. Multiple ionization bursts in laser-driven hydrogen molecular ion.

    PubMed

    Takemoto, Norio; Becker, Andreas

    2010-11-12

    Theoretical study on H2(+) in an intense infrared laser field on the attosecond time scale reveals that the molecular ion shows multiple bursts of ionization within a half-cycle of the laser field oscillation, in contrast to the widely accepted tunnel ionization picture for an atom. These bursts are found to be induced by transient localization of the electron at one of the nuclei, and a relation between the time instants of the localization and the vector potential of the laser light is derived. A scheme is proposed to probe the localization dynamics by an extreme ultraviolet laser pulse. PMID:21231228

  8. Rotational energy of the hydrogen molecular ion in a magnetic field

    SciTech Connect

    Maluendes, S.A.; Fernandez, F.M.; Castro, E.A.

    1983-10-01

    A general method which combines hypervirial relations with the Hellmann-Feynman theorem and perturbation theory is applied in order to calculate the rotational eigenvalues of the hydrogen molecular ion in a magnetic field. Analytical expressions as well as numerical results are presented for both low and high field strengths.

  9. Method and source for producing a high concentration of positively charged molecular hydrogen or deuterium ions

    DOEpatents

    Ehlers, Kenneth W.; Leung, Ka-Ngo

    1988-01-01

    A high concentration of positive molecular ions of hydrogen or deuterium gas is extracted from a positive ion source having a short path length of extracted ions, relative to the mean free path of the gas molecules, to minimize the production of other ion species by collision between the positive ions and gas molecules. The ion source has arrays of permanent magnets to produce a multi-cusp magnetic field in regions remote from the plasma grid and the electron emitters, for largely confining the plasma to the space therebetween. The ion source has a chamber which is short in length, relative to its transverse dimensions, and the electron emitters are at an even shorter distance from the plasma grid, which contains one or more extraction apertures.

  10. Hydrogen molecular ions: new schemes for metrology and fundamental physics tests

    NASA Astrophysics Data System (ADS)

    Karr, Jean-Philippe; Patra, Sayan; Koelemeij, Jeroen C. J.; Heinrich, Johannes; Sillitoe, Nicolas; Douillet, Albane; Hilico, Laurent

    2016-06-01

    High-accuracy spectroscopy of hydrogen molecular ions has important applications for the metrology of fundamental constants and tests of fundamental theories. Up to now, the experimental resolution has not surpassed the part-per-billion range. We discuss two methods by which it could be improved by a huge factor. Firstly, the feasibility of Doppler-free quasidegenerate two-photon spectroscopy of trapped and sympathetically cooled ensembles of HD+ ions is discussed, and it is shown that rovibrational transitions may be detected with a good signal-to-noise ratio. Secondly, the performance of a molecular quantum-logic ion clock based on a single Be+-H2 + ion pair is analyzed in detail. Such a clock could allow testing the constancy of the proton-to-electron mass ratio at the 10-17/yr level.

  11. Electron emission and molecular fragmentation during hydrogen and deuterium ion impact on carbon surfaces

    NASA Astrophysics Data System (ADS)

    Qayyum, A.; Schustereder, W.; Mair, C.; Scheier, P.; Märk, T. D.; Cernusca, S.; Winter, HP.; Aumayr, F.

    2003-03-01

    Molecular fragmentation and electron emission during hydrogen ion impact on graphite surfaces has been investigated in the eV to keV impact energy region typical for fusion edge plasma conditions. As a target surface graphite tiles for the Tokamak experiment Tore Supra in CEA-Cadarache/France and highly oriented pyrolytic graphite (HOPG) have been used. For both surfaces studied, the experimentally observed threshold for electron emission is at about 50 eV/amu impact energy. Electron emission from the high conductivity side of the carbon tile is 15-20% less as compared to its low conductivity side, whereas results for HOPG are generally between these two cases. Deuterium and hydrogen ions are almost equally effective in liberating electrons from graphite when comparing results for the same impact velocity. Surface-induced dissociation of deuterium ions D 3+ upon impact on Tore Supra graphite tiles, in the collision energy range of 20-100 eV, produced only atomic fragment ions D +. The other possible fragment ion D 2+ could not be observed.

  12. Confinement of the hydrogen molecular ion H2+ under a magnetic field inside a spheroid

    NASA Astrophysics Data System (ADS)

    Molinar, Martin

    2010-03-01

    A study of the confinement of the hydrogen molecular ion H2+ is done. The molecular ion is subject to the action of a magnetic field. In the Born -- Oppenheimer approximation, we solve numerically the Schr"odinger's equation, using trial functions and one algorithm that allows us to calculate the energies for different given values of the confinement parameters. We use the variational method in order to estimate the energy of the ground state. Some properties of the system as the pressure exerted by the confinement, the polarizability in the approximations of Kirkwood and Buckingham and the energies of the vibrational states are calculated. The behavior of the internuclear separation is analyzed for the geometry considered.

  13. Molecular dynamics simulation of silicon oxidation enhanced by energetic hydrogen ion irradiation

    NASA Astrophysics Data System (ADS)

    Mizotani, Kohei; Isobe, Michiro; Fukasawa, Masanaga; Nagahata, Kazunori; Tatsumi, Tetsuya; Hamaguchi, Satoshi

    2015-04-01

    Molecular dynamics numerical simulations have been performed to clarify the mechanism of enhanced oxidation in Si during silicon gate etching by HBr/O2 plasmas. Such enhanced oxidation sometimes manifests itself as Si recess during gate etching processes. When a Si substrate is subject to energetic ion bombardment together with a flux of radical species, our study has identified the cause of such enhanced oxidation in Si as enhanced O diffusion arising from the momentum transfer from energetic H atoms to O atoms on the surface or in the subsurface of the Si substrate. No chemical effect such as hydrogenation of Si plays a role for the enhanced oxidation. Simulation results are found to be in good agreement with earlier experimental observations of ion-irradiation-enhanced oxidation obtained by beam experiments.

  14. Dissociation and ionization in capture of antiprotons by the hydrogen molecular ion

    NASA Astrophysics Data System (ADS)

    Cohen, James S.

    2005-05-01

    Antiprotonic atoms and anti-hydrogen are hot areas of current experimental research. Cross sections for antiproton capture will soon be measured directly for the first time by the ASACUSA collaboration at the CERN antiproton decelerator and trap. In the present work [1], cross sections and initial quantum number distributions are calculated for capture of the antiproton (p) and the negative muon (^-) by the hydrogen molecular ion H2^+ using the fermion molecular dynamics (FMD) method. The capture of p is found to be almost entirely adiabatic, occurring via target dissociation without ionization, but nonadiabatic effects are found to play a significant role in the capture of ^-, especially at the higher capture energies. Generally good agreement is obtained with the recent adiabatic classical-trajectory Monte Carlo (CTMC-a) calculation of Sakimoto [2]. The capture properties of H2^+ are shown to be completely different from those previously calculated for both the H atom and neutral H2 molecule. Proposed experiments [3] on p capture by H, H2 and H2^+, at the same relative collision energies, will provide a major test of our theoretical understanding [4].[1] J.S. Cohen, J. Phys. B (to be published).[2] K. Sakimoto, J. Phys. B 37, 2255 (2004).[3] Y. Yamazaki et al., Nucl. Instrum. Methods B 154, 174 (1999); 214, 196 (2004); Hyperfine Interact. 138, 141 (2001).[4] J.S. Cohen, Rep. Prog. Phys. 67, 1769 (2004).

  15. The ejection of triatomic molecular hydrogen ions H3+ produced by the interaction of benzene molecules with ultrafast laser pulses

    NASA Astrophysics Data System (ADS)

    Kaziannis, S.; Liontos, I.; Karras, G.; Corsi, C.; Bellini, M.; Kosmidis, C.

    2009-10-01

    The ejection process of triatomic molecular hydrogen ions produced by the interaction of benzene with ultrafast laser pulses of moderate strong intensity (˜1014 W/cm2) is studied by means of TOF mass spectrometry. The H3+ formation can only take place through the rupture of two C-H bonds and the migration of hydrogen atoms within the molecular structure. The H3+ fragments are released with high kinetic energy (typically 2-8 eV) and at laser intensities ≥1014 W/cm2, well above that required for the double ionization of benzene, suggesting that its formation is taking place within multiply charged parent ions. The relative ejection efficiency of H3+ molecular hydrogen ions with respect to the atomic ones is found to be strongly decreasing as a function of the laser intensity and pulse duration (67-25 fs). It is concluded that the H3+ formation is only feasible within parent molecular precursors of relatively low charged states and before significant elongation of their structure takes place, while the higher multiply charged molecular ions preferentially dissociate into H+ ions. The ejection of H2+ ions is also discussed in comparison to the production of H3+ and H+ ions. Finally, by recording the mass spectra of two deuterium label isotopes of benzene (1,2-C6H4D2, 1,4-C6H4D2) it is verified that the ejection efficiency of some molecular fragments, such as D2H+, DH+, is dependent on the specific position of hydrogen atoms in the molecular skeleton prior dissociation.

  16. Theoretical and experimental studies of the molecular orbital bonding coefficients for Cu2+ ion in cesium hydrogen oxalate single crystals

    NASA Astrophysics Data System (ADS)

    Kalfaoǧlu, Emel; Karabulut, Bünyamin

    2016-03-01

    Electron paramagnetic resonance (EPR) and optical absorption spectra of Cu2+ ions in cesium hydrogen oxalate single crystals have been investigated at room temperature. The spin-Hamiltonian parameters (g and A), have been determined. Crystalline field around the Cu2+ ion is almost axially symmetric. The results show a single paramagnetic site which confirms the triclinic crystal symmetry. Molecular orbital bonding coefficients are studied from the EPR and optical data. Theoretical octahedral field parameter and the tetragonal field parameters have been evaluated from the superposition model. Using these parameters, various bonding parameters are analyzed and the nature of bonding in the complex is discussed. The theoretical results are supported by experimental results.

  17. Molecular hydrogen ion elimination from alkyl iodides under strong laser beam irradiation

    NASA Astrophysics Data System (ADS)

    Kosmidis, C.; Kaziannis, S.; Siozos, P.; Lyras, A.; Robson, L.; Ledingham, K. W. D.; McKenna, P.; Jaroszynski, D. A.

    2006-01-01

    The elimination of H2+ from alkyl iodides under strong (up to 5 × 1015 W cm-2) laser irradiation is studied by means of time-of-flight mass spectrometry. The study has been performed by using 60 fs ([lambda] = 800 nm) and 35 ps ([lambda] = 1064, 532, 355 and 266 nm) laser pulses. It is concluded that the H2+ ions are ejected from ionic states via Coulomb explosion processes. The molecular rearrangement leading to H2+ formation is attributed to a tunneling process through a H transfer barrier. For the case of methyl iodide, about 10% of the doubly charged parent ions undergo molecular rearrangement. From a comparison of the H2+/H+ ion yield ratio of the studied molecules, it turns out that the H2+ formation from H atoms bonded to a terminal carbon atom is more efficient than that arising from H atoms bonded to central C atoms of the molecular chain.

  18. Hydrogen ion microlithography

    DOEpatents

    Tsuo, Y. Simon; Deb, Satyen K.

    1990-01-01

    Disclosed is a hydrogen ion microlithography process for use in microelectronic fabrication and semiconductor device processing. The process comprises the steps of providing a single layer of either an amorphous silicon or hydrogenated amorphous silicon material. A pattern is recorded in a selected layer of amorphous silicon or hydrogenated amorphous silicon materials by preferentially implanting hydrogen ions therein so as to permit the selected layer to serve as a mask-resist wafer suitable for subsequent development and device fabrication. The layer is developed to provide a surface pattern therein adaptable for subsequent use in microelectronic fabrication and semiconductor device processing.

  19. Hydrogen ion microlithography

    DOEpatents

    Tsuo, Y.S.; Deb, S.K.

    1990-10-02

    Disclosed is a hydrogen ion microlithography process for use in microelectronic fabrication and semiconductor device processing. The process comprises the steps of providing a single layer of either an amorphous silicon or hydrogenated amorphous silicon material. A pattern is recorded in a selected layer of amorphous silicon or hydrogenated amorphous silicon materials by preferentially implanting hydrogen ions therein so as to permit the selected layer to serve as a mask-resist wafer suitable for subsequent development and device fabrication. The layer is developed to provide a surface pattern therein adaptable for subsequent use in microelectronic fabrication and semiconductor device processing. 6 figs.

  20. Warm target recoil ion momentum spectroscopy for fragmentation of molecular hydrogen by ultrashort laser pulses.

    PubMed

    Liu, Jia; Wu, Jian; Czasch, Achim; Zeng, Heping

    2009-07-20

    We demonstrate warm target recoil ion momentum spectroscopy for the fragmentation dynamics of the warm hydrogen molecules at room temperature. The thermal movement effect of the warm molecule is removed by using a correction algorithm in the momentum space. Based on the reconstructed three-dimensional momentum vectors as well as the kinetic energy release spectra, different vibrational states of the H(2)(+) ground state are clearly visible and the internuclear separation for charge resonance enhanced ionization of the second electron is identified. The results show adequate accordance with the former experiments using other techniques. PMID:19654636

  1. Modified--Hill-determinant method for the hydrogen molecular-ion problem

    SciTech Connect

    Bhattacharjee, R.S.; Saxena, R.P.; Srivastava, P.K.; Sane, K.V.

    1983-10-01

    The problem of the H/sub 2/ molecular ion is reinvestigated with the use of a method of truncated Hill determinants. Modified Hill determinants are found such that the truncations thereof form a convergent sequence. The wave functions obtained from the present formulation are expected to be more reliable than those reported earlier and in fact are shown to be orthonormal to one part in 10/sup 6/. Equilibrium bond lengths (R/sub e/), stiffness constants, and the wave functions at R/sub e/ for various states are presented.

  2. Theoretical Hyperfine Structure of the Molecular Hydrogen Ion at the 1 ppm Level.

    PubMed

    Korobov, Vladimir I; Koelemeij, J C J; Hilico, L; Karr, J-Ph

    2016-02-01

    We revisit the mα^{6}(m/M) order corrections to the hyperfine splitting in the H_{2}^{+} ion and find a hitherto unrecognized second-order relativistic contribution associated with the vibrational motion of the nuclei. Inclusion of this correction term produces theoretical predictions which are in excellent agreement with experimental data [K. B. Jefferts, Phys. Rev. Lett. 23, 1476 (1969)], thereby concluding a nearly 50-year-long theoretical quest to explain the experimental results within their 1-ppm error. The agreement between the theory and experiment corroborates the proton structural properties as derived from the hyperfine structure of atomic hydrogen. Our work furthermore indicates that, for future improvements, a full three-body evaluation of the mα^{6}(m/M) correction term will be mandatory. PMID:26894709

  3. Theoretical Hyperfine Structure of the Molecular Hydrogen Ion at the 1 ppm Level

    NASA Astrophysics Data System (ADS)

    Korobov, Vladimir I.; Koelemeij, J. C. J.; Hilico, L.; Karr, J.-Ph.

    2016-02-01

    We revisit the m α6(m /M ) order corrections to the hyperfine splitting in the H2+ ion and find a hitherto unrecognized second-order relativistic contribution associated with the vibrational motion of the nuclei. Inclusion of this correction term produces theoretical predictions which are in excellent agreement with experimental data [K. B. Jefferts, Phys. Rev. Lett. 23, 1476 (1969)], thereby concluding a nearly 50-year-long theoretical quest to explain the experimental results within their 1-ppm error. The agreement between the theory and experiment corroborates the proton structural properties as derived from the hyperfine structure of atomic hydrogen. Our work furthermore indicates that, for future improvements, a full three-body evaluation of the m α6(m /M ) correction term will be mandatory.

  4. Two-center effect on low-energy electron emission in collisions of 1-MeV/u bare ions with atomic hydrogen, molecular hydrogen, and helium. I. Atomic hydrogen

    NASA Astrophysics Data System (ADS)

    Tribedi, Lokesh C.; Richard, P.; Gulyás, L.; Rudd, M. E.; Moshammer, R.

    2001-06-01

    We have investigated ionization mechanisms in fast ion-atom collisions by measuring the low-energy electron emission cross sections in a pure three-body collision involving bare carbon ions (v=6.35 a.u.) colliding with atomic hydrogen targets. The measurements have also been extended to molecular hydrogen and helium targets. In this paper we provide the energy and angular distributions of double differential cross sections of low-energy electron emission for atomic hydrogen targets. The Slevin rf source with a high degree of dissociation was used to produce the atomic H target. It is found that the two-center effect has a major influence on the observed large forward-backward angular asymmetry. A detailed comparison is presented with calculations based on the continuum distorted-wave (CDW) and CDW-EIS (eikonal initial-state) approximations. Both the continuum distorted-wave calculations provide a very good understanding of the data, whereas the first Born calculation predicts almost symmetric forward-backward distributions that do not agree with the data. The two-center effect is slightly better represented by the CDW calculations compared to the CDW-EIS calculation. The total cross sections are, however, in good agreement with the theories used. The results for molecular hydrogen and helium will be discussed in the following paper.

  5. Doubly Differential Cross Sections for Ejection of Electrons from Atomic and Molecular Hydrogen by 30-120 KEV HELIUM(+) Ion Impact

    NASA Astrophysics Data System (ADS)

    Hsu, Ying-Yuan

    Electrons ejected from atomic and molecular hydrogen in He^+ ion impacts were observed with projectile energies ranging from 30 to 120 keV. The ejection angles observed were 15^circ, 30^circ, 50^circ, 70^ circ, 90^circ, 110^circ, 130^circ and 160^circ with electron energies ranging from 1.5 to 130 eV. Ejected electrons were energy analyzed by an electrostatic analyzer with 5% resolution and were detected by a channel electron multiplier. A Slevin-type RF hydrogen atom source was used to generate a mixed target of atomic and molecular hydrogen. The dissociation fraction of the target was determined from the measurement of 9-eV H^+ ions coming from the break-up of the 2psigma_ {u} state of the H_2 ^+ molecular ion. Methods were devised to extract the electron ejection cross section ratio between hydrogen atoms and molecules. Cross sections for the hydrogen atom were then calculated from additional measurements on pure H_2.. The results are compared to plane-wave-Born approximation (PWBA) calculations, classical-trajectory-Monte-Carlo (CTMC) calculations, and continuum-distorted-wave-eikonal-initial -state (CDW-EIS) calculations for proton impact. Electron loss cross sections are calculated with PWBA and used as a correction to the above calculations.

  6. Method and source for producing a high concentration of positively charged molecular hydrogen or deuterium ions

    DOEpatents

    Ehlers, K.W.; Leung, K.N.

    1983-07-26

    One principal object of the present invention is to provide a novel method and apparatus for generating a high concentration of H/sub 2//sup +/ or D/sub 2//sup +/ ions by using a new and improved multicusp ion source. The basic principle in achieving a high percentage of H/sub 2//sup +/ or D/sub 2//sup +/ ions is to extract them from the source as soon as they are produced. Otherwise they will react with background gas molecules to form tri-atomic ions H/sub 3//sup +/ or D/sub 3//sup +/ or be dissociated by electrons. The former reaction H/sub 2//sup +/ + H/sub 2/ ..-->.. H/sub 3//sup +/ + H can have a very short mean free path length lambda. Assuming a background neutral gas density of approximately 3.3 x 10/sup 13/ cm/sup -3/ and a cross-section sigma of approximately 6 x 10/sup -15/ cm/sup 2/, lambda = (n/sub 0/ sigma)/sup -1/ is estimated to be about 5 cm. Thus the distance traversed by the H/sub 2//sup +/ ion before it arrives at the extractor electrode cannot exceed this value. This in turn sets a limit on the length of the source chamber.

  7. Negative hydrogen ion production mechanisms

    SciTech Connect

    Bacal, M.; Wada, M.

    2015-06-15

    Negative hydrogen/deuterium ions can be formed by processes occurring in the plasma volume and on surfaces facing the plasma. The principal mechanisms leading to the formation of these negative ions are dissociative electron attachment to ro-vibrationally excited hydrogen/deuterium molecules when the reaction takes place in the plasma volume, and the direct electron transfer from the low work function metal surface to the hydrogen/deuterium atoms when formation occurs on the surface. The existing theoretical models and reported experimental results on these two mechanisms are summarized. Performance of the negative hydrogen/deuterium ion sources that emerged from studies of these mechanisms is reviewed. Contemporary negative ion sources do not have negative ion production electrodes of original surface type sources but are operated with caesium with their structures nearly identical to volume production type sources. Reasons for enhanced negative ion current due to caesium addition to these sources are discussed.

  8. Ab initio molecular treatment for charge transfer by P{sup 3+} ions on hydrogen and helium

    SciTech Connect

    Moussa, A.; Zaidi, A.; Lahmar, S.; Bacchus-Montabonel, M.-C.

    2010-02-15

    A theoretical treatment of charge-transfer processes induced by collision of phosphorus P{sup 3+}(3s{sup 2}){sup 1}S ions on atomic hydrogen and helium has been carried out using ab initio potential-energy curves and couplings at the multireference configuration interaction level of theory. The cross sections calculated by means of semiclassical collision methods show the existence of a significant charge transfer in the 0.1-700-keV laboratory energy range. Radial and rotational coupling interactions were analyzed for both collision systems.

  9. Hydrogen storage in molecular compounds.

    PubMed

    Mao, Wendy L; Mao, Ho-Kwang

    2004-01-20

    At low temperature (T) and high pressure (P), gas molecules can be held in ice cages to form crystalline molecular compounds that may have application for energy storage. We synthesized a hydrogen clathrate hydrate, H(2)(H(2)O)(2), that holds 50 g/liter hydrogen by volume or 5.3 wt %. The clathrate, synthesized at 200-300 MPa and 240-249 K, can be preserved to ambient P at 77 K. The stored hydrogen is released when the clathrate is warmed to 140 K at ambient P. Low T also stabilizes other molecular compounds containing large amounts of molecular hydrogen, although not to ambient P, e.g., the stability field for H(2)(H(2)O) filled ice (11.2 wt % molecular hydrogen) is extended from 2,300 MPa at 300 K to 600 MPa at 190 K, and that for (H(2))(4)CH(4) (33.4 wt % molecular hydrogen) is extended from 5,000 MPa at 300 K to 200 MPa at 77 K. These unique characteristics show the potential of developing low-T molecular crystalline compounds as a new means for hydrogen storage. PMID:14711993

  10. Trapping cold molecular hydrogen.

    PubMed

    Seiler, Ch; Hogan, S D; Merkt, F

    2011-11-14

    Translationally cold H(2) molecules excited to non-penetrating |M(J)| = 3 Rydberg states of principal quantum number in the range 21-37 have been decelerated and trapped using time-dependent inhomogeneous electric fields. The |M(J)| = 3 Rydberg states were prepared from the X (1)Σ(+)(u)(v = 0, J = 0) ground state using a resonant three-photon excitation sequence via the B (1)Σ(+)(u)(v = 3, J = 1) and I (1)Π(g) (v = 0, J = 2) intermediate states and circularly polarized laser radiation. The circular polarization of the vacuum ultraviolet radiation used for the B ← X transition was generated by resonance-enhanced four-wave mixing in xenon and the degree of circular polarization was determined to be 96%. To analyse the deceleration and trapping experiments, the Stark effect in Rydberg states of molecular hydrogen was calculated using a matrix diagonalization procedure similar to that presented by Yamakita et al., J. Chem. Phys., 2004, 121, 1419. Particular attention was given to the prediction of zero-field positions of low-l states and of avoided crossings between Rydberg-Stark states with different values of |M(J)|. The calculated Stark maps and probabilities for diabatic traversal of the avoided crossings were used as input to Monte-Carlo particle-trajectory simulations. These simulations provide a quantitatively satisfactory description of the experimental data and demonstrate that particle loss caused by adiabatic traversals of avoided crossings between adjacent |M(J)| = 3 Stark states of H(2) is small at principal quantum numbers beyond n = 25. The main source of trap losses was found to be from collisional processes. Predissociation following the absorption of blackbody radiation is estimated to be the second most important trap-loss mechanism at room temperature, and trap loss by spontaneous emission is negligible under our experimental conditions. PMID:21818497

  11. Molecular ion photofragment spectroscopy

    SciTech Connect

    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/sub 2//sup +/(/sup 4/..pi../sub u/) metastable state which is found to consist of two main components: the /sup 4/..pi../sub 5/2/ and /sup 4/..pi../sub -1/2/ spin components having a long lifetime (approx. 129 ms) and the /sup 4/..pi../sub 3/2/ and /sup 4/..pi../sub 1/2/ spin components having a short lifetime (approx. 6 ms).

  12. Molecular Dynamics Study of Twister Ribozyme: Role of Mg(2+) Ions and the Hydrogen-Bonding Network in the Active Site.

    PubMed

    Ucisik, Melek N; Bevilacqua, Philip C; Hammes-Schiffer, Sharon

    2016-07-12

    The recently discovered twister ribozyme is thought to utilize general acid-base catalysis in its self-cleavage mechanism, but the roles of nucleobases and metal ions in the mechanism are unclear. Herein, molecular dynamics simulations of the env22 twister ribozyme are performed to elucidate the structural and equilibrium dynamical properties, as well as to examine the role of Mg(2+) ions and possible candidates for the general base and acid in the self-cleavage mechanism. The active site region and the ends of the pseudoknots were found to be less mobile than other regions of the ribozyme, most likely providing structural stability and possibly facilitating catalysis. A purported catalytic Mg(2+) ion and the closest neighboring Mg(2+) ion remained chelated and relatively immobile throughout the microsecond trajectories, although removal of these Mg(2+) ions did not lead to any significant changes in the structure or equilibrium motions of the ribozyme on the microsecond time scale. In addition, a third metal ion, a Na(+) ion remained close to A1(O5'), the leaving group atom, during the majority of the microsecond trajectories, suggesting that it might stabilize the negative charge on A1(O5') during self-cleavage. The locations of these cations and their interactions with key nucleotides in the active site suggest that they may be catalytically relevant. The P1 stem is partially melted at its top and bottom in the crystal structure and further unwinds in the trajectories. The simulations also revealed an interconnected network comprised of hydrogen-bonding and π-stacking interactions that create a relatively rigid network around the self-cleavage site. The nucleotides involved in this network are among the highly conserved nucleotides in twister ribozymes, suggesting that this interaction network may be important to structure and function. PMID:27295275

  13. Charge exchange molecular ion source

    DOEpatents

    Vella, Michael C.

    2003-06-03

    Ions, particularly molecular ions with multiple dopant nucleons per ion, are produced by charge exchange. An ion source contains a minimum of two regions separated by a physical barrier and utilizes charge exchange to enhance production of a desired ion species. The essential elements are a plasma chamber for production of ions of a first species, a physical separator, and a charge transfer chamber where ions of the first species from the plasma chamber undergo charge exchange or transfer with the reactant atom or molecules to produce ions of a second species. Molecular ions may be produced which are useful for ion implantation.

  14. Interstellar clouds and molecular hydrogen

    NASA Technical Reports Server (NTRS)

    Jura, M.

    1977-01-01

    Data obtained from the Copernicus Orbiting Astronomical Observatory, launched in 1972 and still obtaining information, are used in a discussion of the interstellar medium. The Copernicus instruments have facilitated direct estimates for the density and temperature of individual interstellar clouds, and improved the ability to determine where along the line of sight a cloud lies with respect to background stars. The physical characteristics of hydrogen molecules are considered, with attention to the formation and destruction of interstellar hydrogen. The differences between 'thin' clouds, in which molecular hydrogen is optically thin, and 'thick' clouds are examined. Several features of the interstellar medium are described.

  15. Molecular Hydrogen in Planetary Nebulae

    NASA Astrophysics Data System (ADS)

    Speck, Angela K.; Baldridge, Sean; Matsuura, Mikako

    2015-08-01

    Planetary Nebulae (PNe) have long played the role of laboratories for investigating atomic, molecular, dust and plasma physics, which have applications to diverse other astrophysical environments. In this presentation we will discuss clumpy structures within planetary nebulae that are the hosts to, and protectors of molecular gas in an otherwise forbidding ionized zone. We will present new observations of the molecular hydrogen emission from several PNe and discuss their implications for the formation, evolution and survival/demise of such molecular globules. The science behind dust and molecule formation and survival that apply to many other astronomical objects and places.

  16. Hydrogen hollow cathode ion source

    NASA Technical Reports Server (NTRS)

    Mirtich, M. J., Jr.; Sovey, J. S.; Roman, R. F. (Inventor)

    1980-01-01

    A source of hydrogen ions is disclosed and includes a chamber having at one end a cathode which provides electrons and through which hydrogen gas flows into the chamber. Screen and accelerator grids are provided at the other end of the chamber. A baffle plate is disposed between the cathode and the grids and a cylindrical baffle is disposed coaxially with the cathode at the one end of the chamber. The cylindrical baffle is of greater diameter than the baffle plate to provide discharge impedance and also to protect the cathode from ion flux. An anode electrode draws the electrons away from the cathode. The hollow cathode includes a tubular insert of tungsten impregnated with a low work function material to provide ample electrons. A heater is provided around the hollow cathode to initiate electron emission from the low work function material.

  17. Double Potoionization of Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Vanroose, Wim

    2006-05-01

    We report a complete numerical solution of the Schr"odinger equation for the double photoionization of H2, a process where a single photon emits two electrons. The results suggest that the distribution of photoelectrons emitted from aligned molecules reflects electron correlation effects that are purely molecular in origin. It confirms recent experimental results in experiments on oriented hydrogen molecules. These experiments observed that the ejection pattern of the electrons depends sensitively on the bond distance between the two nuclei as well as the orientation with respect to the polarization of the photon. We give an overview of the numerical methods we used to solve the exact Schrodinger equation for this problem. We also discuss the different molecular effect we observe in our calculations and compare with experimental observations

  18. Quenching of neodymium fluorescence by molecular hydrogen

    SciTech Connect

    Prohaska, J.D.; Machewirth, D.P.; Snitzer, E.

    1995-04-01

    We show that the hydrogen-loading technique used to enhance a fiber`s ultraviolet photosensitivity for writing Bragg gratings can lead to quenching of the lasing ion`s fluorescence. The neodymium fluorescence and radiative lifetimes are measured for the untreated fiber, the hydrogen-loaded fiber, and the postannealed fiber. We show that postannealing can be used to remove the unreacted hydrogen molecules from the fiber laser and restore the radiative lifetime to near that of its original value.

  19. Negative hydrogen ion yields at plasma grid surface in a negative hydrogen ion source

    SciTech Connect

    Wada, M.; Kenmotsu, T.; Sasao, M.

    2015-04-08

    Negative hydrogen (H{sup −}) ion yield from the plasma grid due to incident hydrogen ions and neutrals has been evaluated with the surface collision cascade model, ACAT (Atomic Collision in Amorphous Target) coupled to a negative surface ionization models. Dependence of negative ion fractions upon the velocity component normal to the surface largely affect the calculation results of the final energy and angular distributions of the H{sup −} ions. The influence is particularly large for H{sup −} ions desorbed from the surface due to less than several eV hydrogen particle implact. The present calculation predicts that H{sup −} ion yield can be maximized by setting the incident angle of hydrogen ions and neutrals to be 65 degree. The Cs thickness on the plasma grid should also affect the yields and mean energies of surface produced H{sup −} ions by back scattering and ion induced desorption processes.

  20. A hollow cathode hydrogen ion source

    NASA Technical Reports Server (NTRS)

    Sovey, J. S.; Mirtich, M. J.

    1977-01-01

    High current density ion sources have been used to heat plasmas in controlled thermonuclear reaction experiments. High beam currents imply relatively high emission currents from cathodes which have generally taken the form of tungsten filaments. A hydrogen ion source is described which was primarily developed to assess the emission current capability and design requirements for hollow cathodes for application in neutral injection devices. The hydrogen source produced ions by electron bombardment via a single hollow cathode. Source design followed mercury ion thruster technology, using a weak magnetic field to enhance ionization efficiency.

  1. Hydrogen-bond symmetrization and molecular dissociation in hydrogen halids

    NASA Astrophysics Data System (ADS)

    Aoki, K.; Katoh, E.; Yamawaki, H.; Sakashita, M.; Fujihisa, H.

    1999-04-01

    Hydrogen chloride is a simple diatomic molecule forming a planar zig-zag chain of molecules connected by hydrogen bonds in the solid phase. Raman spectra were measured for solid HCl to 60 GPa at room temperature. The molecular stretching frequency falls toward zero at about 51 GPa, where the molecular vibrational peaks disappear and the lattice peaks remain. The spectral changes are very similar to those observed for HBr at about 42 GPa and interpreted as hydrogen bond symmetrization. Molecular dissociation into diatomic halogen molecules, which has been observed for HBr, does not occur in HCl.

  2. Historical Development of the Hydrogen Ion Concept

    ERIC Educational Resources Information Center

    Moore, Carl E.; Jaselskis, Bruno; Florian, Jan

    2010-01-01

    The concept of a positive hydrogen entity, later called the hydrogen ion and proton, seems to have started with Theodor von Grotthuss in 1805. The conception proposed by von Grotthuss has evolved via the works of many scientists; especially the contributions of Justus Liebig, Svante Arrhenius, S. P. L. Sorensen, I. M. Kolthoff, and R. P. Bell.…

  3. Dissociative adsorption of molecular deuterium and thermal stability onto hydrogenated, bare and ion beam damaged poly- and single crystalline diamond surfaces

    NASA Astrophysics Data System (ADS)

    Michaelson, Sh.; Chandran, M.; Zalkind, S.; Shamir, N.; Akhvlediani, R.; Hoffman, A.

    2015-12-01

    In this work we report on dissociative adsorption of deuterium (D2) on bare, hydrogenated and ion beam bombarded polycrystalline and single crystalline diamond surfaces. Polycrystalline diamond films with an average grain size of ~ 300 nm were deposited on silicon substrates by hot filament chemical vapor deposition technique from methane/hydrogen gas mixture. Deposited films were characterized using Raman spectroscopy, atomic force microscopy and scanning electron microscopy to estimate the phase composition and microstructure. High resolution electron energy loss spectroscopy and direct recoil spectrometry were used to study hydrogen (deuterium) bonding configuration of the upper surface region. Near surface amorphization was achieved by 1 keV Ar+ implantation at ~ 1 × 1015 ions/cm2 at room temperature (RT). As deposited and Ar+ bombarded films are annealed to 500-1000 °C in ultra-high vacuum conditions and also under D2 partial pressure of 5 × 10- 6 Torr. For comparison, key experiments were repeated on the single crystal (100) diamond. Our results clearly show the preferential dissociative adsorption of D2 on low hybridized carbon (sp/sp2) states with activation temperature as low as RT, but with a lower thermal stability compared to pure diamond Csbnd D bonds.

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

    SciTech Connect

    Brown, Kenneth R.; Viteri, C. Ricardo; Clark, Craig R.; Goeders, James E.; Khanyile, Ncamiso B.; Vittorini, Grahame D.

    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.

  5. Molecular Association and Structure of Hydrogen Peroxide.

    ERIC Educational Resources Information Center

    Giguere, Paul A.

    1983-01-01

    The statement is sometimes made in textbooks that liquid hydrogen peroxide is more strongly associated than water, evidenced by its higher boiling point and greater heat of vaporization. Discusses these and an additional factor (the nearly double molecular mass of the peroxide), focusing on hydrogen bonds and structure of the molecule. (JN)

  6. An advanced negative hydrogen ion source.

    PubMed

    Goncharov, Alexey A; Dobrovolsky, Andrey N; Goretskii, Victor P

    2016-02-01

    The results of investigation of emission productivity of negative particles source with cesiated combined discharge are presented. A cylindrical beam of negative hydrogen ions with density about 2 A/cm(2) in low noise mode on source emission aperture is obtained. The total beam current values are up to 200 mA for negative hydrogen ions and up to 1.5 A for all negative particles with high divergence after source. The source has simple design and can produce stable discharge with low level of oscillation. PMID:26931996

  7. Use of predissociation to enhance the atomic hydrogen ion fraction in ion sources

    DOEpatents

    Kim, Jinchoon

    1979-01-01

    A duopigatron ion source is modified by replacing the normal oxide-coated wire filament cathode of the ion source with a hot tungsten oven through which hydrogen gas is fed into the arc chamber. The hydrogen gas is predissociated in the hot oven prior to the arc discharge, and the recombination rate is minimized by hot walls inside of the arc chamber. With the use of the above modifications, the atomic H.sub.1.sup.+ ion fraction output can be increased from the normal 50% to greater than 70% with a corresponding decrease in the H.sub.2.sup.+ and H.sub.3.sup.+ molecular ion fraction outputs from the ion source.

  8. Modeling the Hydrogen Bond within Molecular Dynamics

    ERIC Educational Resources Information Center

    Lykos, Peter

    2004-01-01

    The structure of a hydrogen bond is elucidated within the framework of molecular dynamics based on the model of Rahman and Stillinger (R-S) liquid water treatment. Thus, undergraduates are exposed to the powerful but simple use of classical mechanics to solid objects from a molecular viewpoint.

  9. A survey of interstellar molecular hydrogen. I

    NASA Technical Reports Server (NTRS)

    Savage, B. D.; Drake, J. F.; Budich, W.; Bohlin, R. C.

    1977-01-01

    Data from the Copernicus satellite's ultraviolet telescope were used to survey column densities of atomic and molecular hydrogen from a large sample of early-type stars; these data have bearing on an eventual understanding of diffuse and dense interstellar clouds. Column densities are derived by fitting damping profiles to the observed spectra, most of which exhibit strong damping lines in the lower rotational levels surveyed. Plots of dust column density, fractional abundance of molecular hydrogen, and the logarithm of fractional abundance versus total gas column density are given for many of the stars; stars with abnormally large or small hydrogen column densities, as well as some distant stars at high galactic latitudes, are considered. Equilibrium and nonequilibrium theories accounting for the abundance of interstellar hydrogen are compared, and support is found in the data for an account which balances hydrogen formation on interstellar grains with destruction through photodissociation. Overall averages for atomic and molecular hydrogen levels in the galactic plane are also calculated.

  10. Hydrogen retention in ion irradiated steels

    SciTech Connect

    Hunn, J.D.; Lewis, M.B.; Lee, E.H.

    1998-11-01

    In the future 1--5 MW Spallation Neutron Source, target radiation damage will be accompanied by high levels of hydrogen and helium transmutation products. The authors have recently carried out investigations using simultaneous Fe/He,H multiple-ion implantations into 316 LN stainless steel between 50 and 350 C to simulate the type of radiation damage expected in spallation neutron sources. Hydrogen and helium were injected at appropriate energy and rate, while displacement damage was introduced by nuclear stopping of 3.5 MeV Fe{sup +}, 1 {micro}m below the surface. Nanoindentation measurements showed a cumulative increase in hardness as a result of hydrogen and helium injection over and above the hardness increase due to the displacement damage alone. TEM investigation indicated the presence of small bubbles of the injected gases in the irradiated area. In the current experiment, the retention of hydrogen in irradiated steel was studied in order to better understand its contribution to the observed hardening. To achieve this, the deuterium isotope ({sup 2}H) was injected in place of natural hydrogen ({sup 1}H) during the implantation. Trapped deuterium was then profiled, at room temperature, using the high cross-section nuclear resonance reaction with {sup 3}He. Results showed a surprisingly high concentration of deuterium to be retained in the irradiated steel at low temperature, especially in the presence of helium. There is indication that hydrogen retention at spallation neutron source relevant target temperatures may reach as high as 10%.

  11. Ground state of the hydrogen negative ion

    NASA Astrophysics Data System (ADS)

    Obreshkov, Boyan

    2009-03-01

    Based on recently developed variational many-body Schr"odinger equation for electrons with Coulomb interactions [1], we provide first numerical results for the ground state electron structure of the hydrogen negative ion. It is shown that Fermi-Teller promotion effect together with non-adiabatic screening effects due to the Pauli's exclusion principle are responsible for the weak binding of the anion. The calculated ionization potential J=-1/2 - 2 λ+ <1/r12> of the hydrogen negative ion is compared with the experiment, where λ is the mean binding energy per one electron in the ground state.[0pt] [1] B. D. Obreshkov , Phys. Rev. A 78, 032503 (2008).

  12. FORMATION OF MOLECULAR HYDROGEN FROM METHANE ICE

    SciTech Connect

    He Jiao; Gao Kun; Vidali, Gianfranco; Bennett, Chris J.; Kaiser, Ralf I.

    2010-10-01

    To study the formation of molecular hydrogen in the wake of the processing of interstellar ices by energetic cosmic-ray particles, we investigated the interaction of energetic electrons, as formed in the track of galactic cosmic-ray particles, with deuterated methane ices (CD{sub 4}) at 11 K. The energetic electrons mimic energy-transfer processes that occur in the track of the trajectories of energetic cosmic-ray particles; deuterated methane ice was utilized to discriminate the molecular deuterium (m/z = 4) formed during the radiation exposure from the residual molecular hydrogen gas (m/z = 2) released inside the ultrahigh vacuum scattering chamber from outgassing of the stainless steel material. The ices were characterized online and in situ using Fourier transform infrared spectroscopy, while the evolution of the molecular deuterium (D{sub 2}) into the gas phase was monitored using a mass spectrometer. A mass spectrometric signal proportional to the number density of the deuterium molecules generated inside the ice and released during the irradiation was analyzed kinetically using a set of coupled rate equations. From the fit to the experimental data, we obtain activation energies for the diffusion of atomic deuterium (E{sub 0} = 37 {+-} 1 meV), and for the desorption of atomic (E{sub 1} = 32 {+-} 1 meV) and molecular deuterium (E{sub 2} = 32 {+-} 1 meV). These energies are placed in context and then transferred to atomic and molecular hydrogen to yield astrophysically relevant data. The experimental yield of molecular deuterium is then used to calculate the formation rate of molecular hydrogen due to cosmic-ray interaction with ice-covered grains in dense clouds.

  13. Optimum plasma grid bias for a negative hydrogen ion source operation with Cs

    NASA Astrophysics Data System (ADS)

    Bacal, Marthe; Sasao, Mamiko; Wada, Motoi; McAdams, Roy

    2016-02-01

    The functions of a biased plasma grid of a negative hydrogen (H-) ion source for both pure volume and Cs seeded operations are reexamined. Proper control of the plasma grid bias in pure volume sources yields: enhancement of the extracted negative ion current, reduction of the co-extracted electron current, flattening of the spatial distribution of plasma potential across the filter magnetic field, change in recycling from hydrogen atomic/molecular ions to atomic/molecular neutrals, and enhanced concentration of H- ions near the plasma grid. These functions are maintained in the sources seeded with Cs with additional direct emission of negative ions under positive ion and neutral hydrogen bombardment onto the plasma electrode.

  14. Molecular ion sources for low energy semiconductor ion implantation (invited)

    NASA Astrophysics Data System (ADS)

    Hershcovitch, A.; Gushenets, V. I.; Seleznev, D. N.; Bugaev, A. S.; Dugin, S.; Oks, E. M.; Kulevoy, T. V.; Alexeyenko, O.; Kozlov, A.; Kropachev, G. N.; Kuibeda, R. P.; Minaev, S.; Vizir, A.; Yushkov, G. Yu.

    2016-02-01

    Smaller semiconductors require shallow, low energy ion implantation, resulting space charge effects, which reduced beam currents and production rates. To increase production rates, molecular ions are used. Boron and phosphorous (or arsenic) implantation is needed for P-type and N-type semiconductors, respectively. Carborane, which is the most stable molecular boron ion leaves unacceptable carbon residue on extraction grids. A self-cleaning carborane acid compound (C4H12B10O4) was synthesized and utilized in the ITEP Bernas ion source resulting in large carborane ion output, without carbon residue. Pure gaseous processes are desired to enable rapid switch among ion species. Molecular phosphorous was generated by introducing phosphine in dissociators via 4PH3 = P4 + 6H2; generated molecular phosphorous in a pure gaseous process was then injected into the HCEI Calutron-Bernas ion source, from which P4+ ion beams were extracted. Results from devices and some additional concepts are described.

  15. Molecular ion sources for low energy semiconductor ion implantation (invited).

    PubMed

    Hershcovitch, A; Gushenets, V I; Seleznev, D N; Bugaev, A S; Dugin, S; Oks, E M; Kulevoy, T V; Alexeyenko, O; Kozlov, A; Kropachev, G N; Kuibeda, R P; Minaev, S; Vizir, A; Yushkov, G Yu

    2016-02-01

    Smaller semiconductors require shallow, low energy ion implantation, resulting space charge effects, which reduced beam currents and production rates. To increase production rates, molecular ions are used. Boron and phosphorous (or arsenic) implantation is needed for P-type and N-type semiconductors, respectively. Carborane, which is the most stable molecular boron ion leaves unacceptable carbon residue on extraction grids. A self-cleaning carborane acid compound (C4H12B10O4) was synthesized and utilized in the ITEP Bernas ion source resulting in large carborane ion output, without carbon residue. Pure gaseous processes are desired to enable rapid switch among ion species. Molecular phosphorous was generated by introducing phosphine in dissociators via 4PH3 = P4 + 6H2; generated molecular phosphorous in a pure gaseous process was then injected into the HCEI Calutron-Bernas ion source, from which P4(+) ion beams were extracted. Results from devices and some additional concepts are described. PMID:26932065

  16. Molecular Hydrogen Attenuates Neuropathic Pain in Mice

    PubMed Central

    Kawaguchi, Masanori; Satoh, Yasushi; Otsubo, Yukiko; Kazama, Tomiei

    2014-01-01

    Neuropathic pain remains intractable and the development of new therapeutic strategies are urgently required. Accumulating evidence indicates that overproduction of oxidative stress is a key event in the pathogenesis of neuropathic pain. However, repeated intra-peritoneal or intrathecal injections of antioxidants are unsuitable for continuous use in therapy. Here we show a novel therapeutic method against neuropathic pain: drinking water containing molecular hydrogen (H2) as antioxidant. The effect of hydrogen on neuropathic pain was investigated using a partial sciatic nerve ligation model in mice. As indicators of neuropathic pain, temporal aspects of mechanical allodynia and thermal hyperalgesia were analysed for 3 weeks after ligation. Mechanical allodynia and thermal hyperalgesia were measured using the von Frey test and the plantar test, respectively. When mice were allowed to drink water containing hydrogen at a saturated level ad libitum after ligation, both allodynia and hyperalgesia were alleviated. These symptoms were also alleviated when hydrogen was administered only for the induction phase (from day 0 to 4 after ligation). When hydrogen was administered only for the maintenance phase (from day 4 to 21 after ligation), hyperalgesia but not allodynia was alleviated. Immunohistochemical staining for the oxidative stress marker, 4-hydroxy-2-nonenal and 8-hydroxydeoxyguanosine, showed that hydrogen administration suppressed oxidative stress induced by ligation in the spinal cord and the dorsal root ganglion. In conclusion, oral administration of hydrogen water may be useful for alleviating neuropathic pain in a clinical setting. PMID:24941001

  17. Production of negative hydrogen ions on metal grids

    SciTech Connect

    Oohara, W.; Maetani, Y.; Takeda, Takashi; Takeda, Toshiaki; Yokoyama, H.; Kawata, K.

    2015-03-15

    Negative hydrogen ions are produced on a nickel grid with positive-ion irradiation. In order to investigate the production mechanism, a copper grid without the chemisorption of hydrogen atoms and positive helium ions without negative ionization are used for comparison. Positive hydrogen ions reflected on the metal surface obtain two electrons from the surface and become negatively ionized. It is found that the production yield of negative ions by desorption ionization of chemisorbed hydrogen atoms seems to be small, and the production is a minor mechanism.

  18. Atomic Diffusion in Solid Molecular Hydrogen

    PubMed Central

    Belonoshko, Anatoly B.; Ramzan, Muhammad; Mao, Ho-kwang; Ahuja, Rajeev

    2013-01-01

    We performed ab initio molecular dynamics simulations of the C2c and Cmca-12 phases of hydrogen at pressures from 210 to 350 GPa. These phases were predicted to be stable at 0 K and pressures above 200 GPa. However, systematic studies of temperature impact on properties of these phases have not been performed so far. Filling this gap, we observed that on temperature increase diffusion sets in the Cmca-12 phase, being absent in C2c. We explored the mechanism of diffusion and computed melting curve of hydrogen at extreme pressures. The results suggest that the recent experiments claiming conductive hydrogen at the pressure around 260 GPa and ambient temperature might be explained by the diffusion. The diffusion might also be the reason for the difference in Raman spectra obtained in recent experiments. PMID:23902995

  19. Molecular hydrogen jets from the Orion nebula

    NASA Astrophysics Data System (ADS)

    Taylor, K. N. R.; Storey, J. W. V.; Sandell, G.; Williams, P. M.; Zealey, W. J.

    1984-09-01

    In an attempt to understand the relationship of the recently discovered complex of Herbig Haro objects in Orion to the IR sources in this region, the authors have carried out a survey of the molecular hydrogen S(1) line distribution. These observations have led to the discovery of a previously unsuspected structure of finger-like filaments of H2 emission extending radially outwards from a common centre at IRC9.

  20. A fluorescence enhancement-based sensor for hydrogen sulfate ion.

    PubMed

    Yang, Shih-Tse; Liao, De-Jhong; Chen, Shau-Jiun; Hu, Ching-Han; Wu, An-Tai

    2012-04-01

    Sugar-aza-crown ether-based cavitand 1 can act as a selective turn-on fluorescence sensor for hydrogen sulfate ion in methanol among a series of tested anions. Spectroscopic studies, particularly NMR spectroscopy, revealed that the C-H hydrogen bonding between 1,2,3-triazole ring of cavitand 1 and hydrogen sulfate ion is crucial for the high selectivity of the receptor for hydrogen sulfate. PMID:22363932

  1. On the Presence of Energetic Molecular Hydrogen in Saturn's Inner Magnetosphere

    NASA Astrophysics Data System (ADS)

    Armstrong, T. P.

    2012-12-01

    The observations of trapped energetic ions during the Cassini Saturn Orbit Insertion have been interpreted to include protons, oxygen, and molecular hydrogen with helium being relatively rare. This study re-examines the interpretation of the MIMI/LEMMS energetic ion composition measurements using additional knowledge of instrument performance acquired for the full mission and will consider interplanetary, satellite, and atmospheric sources.

  2. Molecular ions, Rydberg spectroscopy and dynamics

    SciTech Connect

    Jungen, Ch.

    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.

  3. Cavity QED in a molecular ion trap

    SciTech Connect

    Schuster, D. I.; Bishop, Lev S.; Chuang, I. L.; DeMille, D.; Schoelkopf, R. J.

    2011-01-15

    We propose a class of experiments using rotational states of dipolar molecular ions trapped near an on-chip superconducting microwave cavity. Molecular ions have several advantages over neutral molecules for such cavity quantum electrodynamics experiments. In particular, ions can be loaded easily into deep rf traps and are held independent of their internal state. An analysis of the detection efficiency for, and coherence properties of, the molecular ions is presented. We discuss approaches for manipulating quantum information and performing high-resolution rotational spectroscopy using this system.

  4. Peltier Refrigerators for Molecular Ion Sources

    NASA Astrophysics Data System (ADS)

    Hershcovitch, Ady

    2008-11-01

    Molecular ion sources have been considered for various applications. In particular, there is considerable effort to develop decaborane and octadecaborane ion sources for the semiconductor industry. Since the invention of the transistor, the trend has been to miniaturize semiconductor devices. As semiconductors become smaller (and get miniaturized), ion energy needed for implantation decreases, since shallow implantation is desired. But, due to space charge (intra-ion repulsion) effects, forming and transporting ion beams becomes a rather difficult task. These problems associated with lower energy ion beams limit implanter ion currents, thus leading to low production rates. One way to tackle the space charge problem is to use singly charged molecular ions. A crucial aspect in generating large molecular ion beam currents is ion source temperature control. Peltier coolers, which have in the past successfully utilized in BaF2 and CSI gamma ray detectors, may be ideal for this application. Clogging prevention of molecular ion sources is also a hurdle, which was overcome with special slots. Both topics are to be presented.

  5. Model for hydrogen retention reemission and H/He exchange in beryllium under ion irradiation

    SciTech Connect

    Lomidze, M.A.; Gorodetsky, A.E.; Zakharov, A.P.

    1995-10-01

    In the model two states for accumulated hydrogen (soluble and molecular) are suggested. Under ion irradiation three reactions (events) take place: recombination of soluble hydrogen on irradiated surface; accumulation of molecular hydrogen; molecular percolation. The first reaction describes recombination under and after irradiation. The second reaction describes molecular hydrogen accumulation as statistical packing of the `traps`. The third one describes molecular percolation as a capturing of one more incoming particle in already packed `trap`, that is accompanied by the reemission of H{sub 2}, by the devastation of the `trap`, and by the increasing of the irradiated surface. Under steady state for molecular accumulation and surface formation, recombination flux approaches the value of incoming flux and no percolation acts take place. Molecular accumulation approaches the steady state prompter than surface formation. The cross sections for (helium/hydrogen) emission changing over hydrogen to helium beam and vice versa were calculated. Simulation of the model coincides with the experimental data of hydrogen retention, reemission, and post-implanted release. 25 refs., 3 figs.

  6. Gas-pressure dependence of charge-state fractions and mean charges of 1.4 MeV/u-uranium ions stripped in molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Shevelko, V. P.; Winckler, N.; Tolstikhina, I. Yu.

    2016-06-01

    Using a recently created BREIT computer code (Balance Rate Equations for Ion Transportation), evolutions of the charge-state fractions Fq (x) and equilibrium mean charge states q bar are calculated for stripping of 1.4 MeV/u-U4+ ions in H2 gas for target thicknesses x ⩽ 100 μg /cm2 (⩽ 3 ·1019molecule /cm2) and gas pressures 10-4 ⩽ P ⩽ 500 mbar. Calculations of the non-equilibrium Fq (x) and equilibrium Fq0 distributions for ion charges 4 ⩽ q ⩽ 40 are performed by solving the balance (rate) equations with account for the multi-electron processes and the target-density effect. Calculated equilibrium mean charge state increases from q bar ≈ 27.6 at P =10-4 mbar to its saturated (maximum) value of q bar ≈ 32.7 at pressures P≳ 250 mbar while the equilibrium target thickness xeq increases from 20 to 50 μg /cm2 (from 0.6 to 1.5 in units of 1019molecule /cm2) in the H2-pressure range considered. From the present calculations it is concluded that the maximum mean charge state q bar which can be achieved in stripping of 1.4 MeV/u-U4+ ions in H2 gas is about q bar ≈ 33 at a gas pressure P≳ 250 mbar.

  7. Negative ion extraction from hydrogen plasma bulk

    SciTech Connect

    Oudini, N.; Taccogna, F.; Minelli, P.

    2013-10-15

    A two-dimensional particle-in-cell/Monte Carlo collision model has been developed and used to study low electronegative magnetized hydrogen plasma. A configuration characterized by four electrodes is used: the left electrode is biased at V{sub l} = −100 V, the right electrode is grounded, while the upper and lower transversal electrodes are biased at an intermediate voltage V{sub ud} between 0 and −100 V. A constant and homogeneous magnetic field is applied parallel to the lateral (left/right) electrodes. It is shown that in the magnetized case, the bulk plasma potential is close to the transversal electrodes bias inducing then a reversed sheath in front of the right electrode. The potential drop within the reversed sheath is controlled by the transversal electrodes bias allowing extraction of negative ions with a significant reduction of co-extracted electron current. Furthermore, introducing plasma electrodes, between the transversal electrodes and the right electrode, biased with a voltage just above the plasma bulk potential, increases the negative ion extracted current and decreases significantly the co-extracted electron current. The physical mechanism on basis of this phenomenon has been discussed.

  8. Gas feeding molecular phosphorous ion source for semiconductor implanters.

    PubMed

    Gushenets, V I; Oks, E M; Bugaev, A S; Kulevoy, T V; Hershcovitch, A

    2014-02-01

    Phosphorus is a much used dopant in semiconductor technology. Its vapors represent a rather stable tetratomic molecular compound and are produced from one of the most thermodynamically stable allotropic forms of phosphorus-red phosphorus. At vacuum heating temperatures ranging from 325 °C, red phosphorus evaporates solely as P4 molecules (P4/P2 ∼ 2 × 10(5), P4/P ∼ 10(21)). It is for this reason that red phosphorus is best suited as a source of polyatomic molecular ion beams. The paper reports on experimental research in the generation of polyatomic phosphorus ion beams with an alternative P vapor source for which a gaseous compound of phosphorus with hydrogen - phosphine - is used. The ion source is equipped with a specially designed dissociator in which phosphine heated to temperatures close to 700 °C decomposes into molecular hydrogen and phosphorus (P4) and then the reaction products are delivered through a vapor line to the discharge chamber. Experimental data are presented reflecting the influence of the discharge parameters and temperature of the dissociator heater on the mass-charge state of the ion beam. PMID:24593641

  9. Molecular Hydrogen Fluorescence in IC 63

    NASA Technical Reports Server (NTRS)

    Andersson, B-G

    2005-01-01

    This grant has supported the acquisition, reduction and analysis of data targeting the structure and excitation of molecular hydrogen in the reflection nebula IC 63 and in particular the fluorescent emission seen in the UV. In addition to manpower for analyzing the FUSE data, the grant supported the (attempted) acquisition of supporting ground-based data. We proposed for and received observing time for two sets of ground based, data; narrow band imaging ([S II], [O III) at KPNO (July 2002; Observer: Burgh) and imaging spectro-photometry of several of the near-infrared rotation-vibration lines of H2 at the IRTF (October 2003; Observer: Andersson). Unfortunately, both of these runs were failures, primarily because of bad weather, and did not result in any useful data. We combined the FUSE observations with rocket borne observations of the star responsible for exciting the H2 fluorescence in IC 63: gamma Cas, and with archival HUT observations of IC 63, covering the long-wavelength part of the molecular hydrogen fluorescence.

  10. Molecular hydrogen and thermal phases in astrophysics

    SciTech Connect

    Lepp, S.H.

    1984-01-01

    The general theme of this thesis is to stress the importance of hydrogen molecules (H/sub 2/) in astrophysics and to illustrate the connection of atomic and molecular physics with radiative, thermal, and dynamical processes in space. Detailed models of the thermal structure and spectral emission of interstellar gas in a variety of astrophysical environments were constructed: x-ray sources in molecular clouds; quasars; and the early universe. The thesis consists of four research papers. In the first, new dissociation rates for H/sub 2/ at low (astrophysical) densities are calculated. The second paper analyzes the thermal structure and characteristic spectral emission of a molecular cloud with an embedded x-ray source. The third paper, extends these results, and x-ray illuminated gas in interstellar space and quasars is studied. It is possible that broad emission line clouds in quasars could have warm (T < 2000 K) molecular cores. In the last paper, the author computes the trace abundance of H/sub 2/, HD, and LiH produced following the recombination epoch in a homogeneous Big Bang model and in the collapse of primordial gas clouds.

  11. Secondary ion mass spectrometry of MCsn+molecular ion complexes

    NASA Astrophysics Data System (ADS)

    Saha, Biswajit; Chakraborty, Purushottam

    2007-05-01

    Excellent detection sensitivity, high dynamic range and good depth resolution make the SIMS technique extremely powerful for the analysis of surfaces and interfaces. However, a serious problem in SIMS analysis is its "matrix effect" that hinders the quantification of a certain species in a sample and consequently, probing the composition of surfaces or interfaces by SIMS is greatly hindered. Appropriate corrective measures are therefore, needed to calibrate the secondary ion currents into respective concentrations for accurate compositional analysis. Working in the MCs+-SIMS mode (M - element to be analyzed, Cs+ - bombarding ions) can circumvent the matrix effect. The quantitative potential of the MCs+-SIMS method is understood by assuming that an MCs+ ion is generated by the combination of a secondary neutral M0 atom with a re-sputtered Cs+ ion in the near-surface region. The emission process for the species M0 is thus decoupled from the subsequent MCs+ ion formation process, in analogy with the ion formation in secondary neutral mass spectrometry (SNMS), resulting in a drastic decrease in matrix effect. Although this technique has found its applicability in direct quantification, it generally suffers from a low useful yield. In such cases, detection of MCsn+(n = 2, 3, …) molecular ions offers a better sensitivity as the yields of such molecular ion complexes have often been found higher than that of MCs+ ions. This is true in most of the cases where the elements are strongly electronegative with respect to cesium. Several works have been reported on the emission of MCsn+molecular ions in the SIMS process, but a complete understanding on the formation mechanism of these ion complexes is still lacking. The kinetic energy distributions of secondary MCsn+molecular ion complexes has been found to be an effective approach to estimate the local instantaneous surface work function changes under various surface exposure conditions, thereby enabling one to elucidate on

  12. Study on space charge compensation in negative hydrogen ion beam

    NASA Astrophysics Data System (ADS)

    Zhang, A. L.; Peng, S. X.; Ren, H. T.; Zhang, T.; Zhang, J. F.; Xu, Y.; Guo, Z. Y.; Chen, J. E.

    2016-02-01

    Negative hydrogen ion beam can be compensated by the trapping of ions into the beam potential. When the beam propagates through a neutral gas, these ions arise due to gas ionization by the beam ions. However, the high neutral gas pressure may cause serious negative hydrogen ion beam loss, while low neutral gas pressure may lead to ion-ion instability and decompensation. To better understand the space charge compensation processes within a negative hydrogen beam, experimental study and numerical simulation were carried out at Peking University (PKU). The simulation code for negative hydrogen ion beam is improved from a 2D particle-in-cell-Monte Carlo collision code which has been successfully applied to H+ beam compensated with Ar gas. Impacts among ions, electrons, and neutral gases in negative hydrogen beam compensation processes are carefully treated. The results of the beam simulations were compared with current and emittance measurements of an H- beam from a 2.45 GHz microwave driven H- ion source in PKU. Compensation gas was injected directly into the beam transport region to modify the space charge compensation degree. The experimental results were in good agreement with the simulation results.

  13. Study on space charge compensation in negative hydrogen ion beam.

    PubMed

    Zhang, A L; Peng, S X; Ren, H T; Zhang, T; Zhang, J F; Xu, Y; Guo, Z Y; Chen, J E

    2016-02-01

    Negative hydrogen ion beam can be compensated by the trapping of ions into the beam potential. When the beam propagates through a neutral gas, these ions arise due to gas ionization by the beam ions. However, the high neutral gas pressure may cause serious negative hydrogen ion beam loss, while low neutral gas pressure may lead to ion-ion instability and decompensation. To better understand the space charge compensation processes within a negative hydrogen beam, experimental study and numerical simulation were carried out at Peking University (PKU). The simulation code for negative hydrogen ion beam is improved from a 2D particle-in-cell-Monte Carlo collision code which has been successfully applied to H(+) beam compensated with Ar gas. Impacts among ions, electrons, and neutral gases in negative hydrogen beam compensation processes are carefully treated. The results of the beam simulations were compared with current and emittance measurements of an H(-) beam from a 2.45 GHz microwave driven H(-) ion source in PKU. Compensation gas was injected directly into the beam transport region to modify the space charge compensation degree. The experimental results were in good agreement with the simulation results. PMID:26932087

  14. Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network

    NASA Astrophysics Data System (ADS)

    Choi, Jun-Ho; Cho, Minhaeng

    2016-05-01

    Dissolved ions in water tend to form polydisperse ion aggregates such as ion pairs, relatively compact ion clusters, and even spatially extended ion networks with increasing salt concentration. Combining molecular dynamics simulation and graph theoretical analysis methods, we recently studied morphological structures of ion aggregates with distinctively different characteristics. They can be distinguished from each other by calculating various spectral graph theoretical properties such as eigenvalues and eigenvectors of adjacency matrices of ion aggregates and water hydrogen-bonding networks, minimum path lengths, clustering coefficients, and degree distributions. Here, we focus on percolation and graph entropic properties of ion aggregates and water hydrogen-bonding networks in high salt solutions. Ion network-forming K+ and SCN- ions at high concentrations show a percolating behavior in their aqueous solutions, but ion cluster-forming ions in NaCl solutions do not show such a transition from isolated ion aggregates to percolating ion-water mixture morphology. Despite that the ion aggregate structures are strikingly different for either cluster- or network-forming ions in high salt solutions, it is interesting that the water structures remain insensitive to the electrostatic properties, such as charge densities and polydentate properties, of dissolved ions, and morphological structures of water H-bonding networks appear to be highly robust regardless of the nature and concentration of salt. We anticipate that the present graph entropy analysis results would be of use in understanding a variety of anomalous behaviors of interfacial water around biomolecules as well as electric conductivities of high electrolyte solutions.

  15. Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network.

    PubMed

    Choi, Jun-Ho; Cho, Minhaeng

    2016-05-28

    Dissolved ions in water tend to form polydisperse ion aggregates such as ion pairs, relatively compact ion clusters, and even spatially extended ion networks with increasing salt concentration. Combining molecular dynamics simulation and graph theoretical analysis methods, we recently studied morphological structures of ion aggregates with distinctively different characteristics. They can be distinguished from each other by calculating various spectral graph theoretical properties such as eigenvalues and eigenvectors of adjacency matrices of ion aggregates and water hydrogen-bonding networks, minimum path lengths, clustering coefficients, and degree distributions. Here, we focus on percolation and graph entropic properties of ion aggregates and water hydrogen-bonding networks in high salt solutions. Ion network-forming K(+) and SCN(-) ions at high concentrations show a percolating behavior in their aqueous solutions, but ion cluster-forming ions in NaCl solutions do not show such a transition from isolated ion aggregates to percolating ion-water mixture morphology. Despite that the ion aggregate structures are strikingly different for either cluster- or network-forming ions in high salt solutions, it is interesting that the water structures remain insensitive to the electrostatic properties, such as charge densities and polydentate properties, of dissolved ions, and morphological structures of water H-bonding networks appear to be highly robust regardless of the nature and concentration of salt. We anticipate that the present graph entropy analysis results would be of use in understanding a variety of anomalous behaviors of interfacial water around biomolecules as well as electric conductivities of high electrolyte solutions. PMID:27250298

  16. Physics with fast molecular-ion beams

    SciTech Connect

    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.

  17. Hydrogenated amorphous silicon deposited by ion-beam sputtering

    NASA Technical Reports Server (NTRS)

    Lowe, V. E.; Henin, N.; Tu, C.-W.; Tavakolian, H.; Sites, J. R.

    1981-01-01

    Hydrogenated amorphous silicon films 1/2 to 1 micron thick were deposited on metal and glass substrates using ion-beam sputtering techniques. The 800 eV, 2 mA/sq cm beam was a mixture of argon and hydrogen ions. The argon sputtered silicon from a pure (7.6 cm) single crystal wafer, while the hydrogen combined with the sputtered material during the deposition. Hydrogen to argon pressure ratios and substrate temperatures were varied to minimize the defect state density in the amorphous silicon. Characterization was done by electrical resistivity, index of refraction and optical absorption of the films.

  18. Molecular phosphorus ion source for semiconductor technology

    SciTech Connect

    Gushenets V. I.; Hershcovitch A.; Bugaev, A.S.; Oks, E.M.; Kulevoy, T.V.

    2012-02-15

    This paper presents results on the generation of molecular phosphorus ion beams in a hot filament ion source. Solid red phosphorous is evaporated mainly as tetra-atomic molecules up to a temperature of 800 C. Thus, one of the main conditions for producing maximum P{sub 4}{sup +} fraction in the beam is to keep the temperature of the phosphorous oven, the steam line and the discharge chamber walls no greater than 800 C. The prior version of our ion source was equipped with a discharge chamber cooling system. The modified source ensured a P{sub 4}{sup +} ion beam current greater than 30% of the total beam current.

  19. Positive ion polymerization in hydrogen diluted silane plasmas

    SciTech Connect

    Nunomura, S.; Kondo, M.

    2008-12-08

    Mass spectra of positive ions (cations) and neutrals have been measured in hydrogen diluted silane plasmas at gas pressures of 0.1-10 Torr. The mass spectrum of ions changes with the pressure, while that of neutrals maintains a similar shape. The dominant ion species varies from a hydrogen ion group at < or approx. 0.5 Torr to a monosilicon hydride ion group at {approx_equal}0.5-1 Torr and polysilicon hydride ion groups at > or approx. 1 Torr, which is determined from ionization channels and consecutive ion-molecule reactions. The ion bombardment is suppressed with the pressure, from several tens of eV at < or approx. 1 Torr to a few eV at > or approx. 7 Torr.

  20. Molecular evolution of hydrogen peroxide degrading enzymes.

    PubMed

    Zámocký, Marcel; Gasselhuber, Bernhard; Furtmüller, Paul G; Obinger, Christian

    2012-09-15

    For efficient removal of intra- and/or extracellular hydrogen peroxide by dismutation to harmless dioxygen and water (2H(2)O(2) → O(2) + 2H(2)O), nature designed three metalloenzyme families that differ in oligomeric organization, monomer architecture as well as active site geometry and catalytic residues. Here we report on the updated reconstruction of the molecular phylogeny of these three gene families. Ubiquitous typical (monofunctional) heme catalases are found in all domains of life showing a high structural conservation. Their evolution was directed from large subunit towards small subunit proteins and further to fused proteins where the catalase fold was retained but lost its original functionality. Bifunctional catalase-peroxidases were at the origin of one of the two main heme peroxidase superfamilies (i.e. peroxidase-catalase superfamily) and constitute a protein family predominantly present among eubacteria and archaea, but two evolutionary branches are also found in the eukaryotic world. Non-heme manganese catalases are a relatively small protein family with very old roots only present among bacteria and archaea. Phylogenetic analyses of the three protein families reveal features typical (i) for the evolution of whole genomes as well as (ii) for specific evolutionary events including horizontal gene transfer, paralog formation and gene fusion. As catalases have reached a striking diversity among prokaryotic and eukaryotic pathogens, understanding their phylogenetic and molecular relationship and function will contribute to drug design for prevention of diseases of humans, animals and plants. PMID:22330759

  1. Molecular Hydrogen Therapy Ameliorates Organ Damage Induced by Sepsis.

    PubMed

    Zheng, Yijun; Zhu, Duming

    2016-01-01

    Since it was proposed in 2007, molecular hydrogen therapy has been widely concerned and researched. Many animal experiments were carried out in a variety of disease fields, such as cerebral infarction, ischemia reperfusion injury, Parkinson syndrome, type 2 diabetes mellitus, metabolic syndrome, chronic kidney disease, radiation injury, chronic hepatitis, rheumatoid arthritis, stress ulcer, acute sports injuries, mitochondrial and inflammatory disease, and acute erythema skin disease and other pathological processes or diseases. Molecular hydrogen therapy is pointed out as there is protective effect for sepsis patients, too. The impact of molecular hydrogen therapy against sepsis is shown from the aspects of basic vital signs, organ functions (brain, lung, liver, kidney, small intestine, etc.), survival rate, and so forth. Molecular hydrogen therapy is able to significantly reduce the release of inflammatory factors and oxidative stress injury. Thereby it can reduce damage of various organ functions from sepsis and improve survival rate. Molecular hydrogen therapy is a prospective method against sepsis. PMID:27413421

  2. Molecular Hydrogen Therapy Ameliorates Organ Damage Induced by Sepsis

    PubMed Central

    Zheng, Yijun; Zhu, Duming

    2016-01-01

    Since it was proposed in 2007, molecular hydrogen therapy has been widely concerned and researched. Many animal experiments were carried out in a variety of disease fields, such as cerebral infarction, ischemia reperfusion injury, Parkinson syndrome, type 2 diabetes mellitus, metabolic syndrome, chronic kidney disease, radiation injury, chronic hepatitis, rheumatoid arthritis, stress ulcer, acute sports injuries, mitochondrial and inflammatory disease, and acute erythema skin disease and other pathological processes or diseases. Molecular hydrogen therapy is pointed out as there is protective effect for sepsis patients, too. The impact of molecular hydrogen therapy against sepsis is shown from the aspects of basic vital signs, organ functions (brain, lung, liver, kidney, small intestine, etc.), survival rate, and so forth. Molecular hydrogen therapy is able to significantly reduce the release of inflammatory factors and oxidative stress injury. Thereby it can reduce damage of various organ functions from sepsis and improve survival rate. Molecular hydrogen therapy is a prospective method against sepsis. PMID:27413421

  3. Surface Production of Hydride Ions by Backscattering Hyperthermal Hydrogen Atoms

    NASA Astrophysics Data System (ADS)

    Lee, Brian Seungwhan

    The thesis experimentally demonstrates the surface production of H^- ions by backscattering hyperthermal hydrogen atoms of energy 1-10 eV from clean molybdenum and cesiated molybdenum surfaces. Hyperthermal hydrogen atoms are produced by electron impact dissociation through Frank-Condon excitation process in a hydrogen plasma. Theoretical calculations of the hyperthermal hydrogen atom flux density in various plasmas are made by using particle balance equations. A Lisitano-Coil interdigital slow wave structure is used for plasma production. The efficient production of hyperthermal hydrogen atoms by electron impact dissociation makes the discharge source an excellent source of hyperthermal hydrogen atom beams. The total H^- ion yield, which is the ratio of the H^- ion flux density to the atom flux density, is estimated taking a Maxwellian beam distribution and a cosine angular scattering distribution of H atoms on the basis of theoretical calculation of surface charge transfer probability. More than 20% of total H^- ion yield is expected for atomic hydrogen beams of a few eV temperature from cesiated metal surfaces with an extraction electric field of thousands Volts/cm. The abundant presence of hyperthermal hydrogen atoms and the high H^- ion yield suggest that major parts of H^ - ions in most H^- ion sources are produced by the surface process by backscattering hyperthermal hydrogen atoms from cesiated walls. H^ - ions produced on external converter surfaces, located outside the plasma, are analyzed by magnetic spectroscopy developed for this purpose. The measured parallel energy distribution of H^- ions follows a Maxwellian with temperature of a few eV. Several experimental results of parallel energy distributions are obtained for different operating conditions. Experimental data on production of H^ - ions from clean molybdenum and cesiated molybdenum converter surfaces as functions of discharge power and H_2 gas flow rate for several operating modes are presented

  4. Model calculations for diffuse molecular clouds. [interstellar hydrogen cloud model

    NASA Technical Reports Server (NTRS)

    Glassgold, A. E.; Langer, W. D.

    1974-01-01

    A steady state isobaric cloud model is developed. The pressure, thermal, electrical, and chemical balance equations are solved simultaneously with a simple one dimensional approximation to the equation of radiative transfer appropriate to diffuse clouds. Cooling is mainly by CII fine structure transitions, and a variety of heating mechanisms are considered. Particular attention is given to the abundance variation of H2. Inhomogeneous density distributions are obtained because of the attenuation of the interstellar UV field and the conversion from atomic to molecular hyrodgen. The effects of changing the model parameters are described and the applicability of the model to OAO-3 observations is discussed. Good qualitative agreement with the fractional H2 abundance determinations has been obtained. The observed kinetic temperatures near 80 K can also be achieved by grain photoelectron heating. The problem of the electron density is solved taking special account of the various hydrogen ions as well as heavier ones.

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

    PubMed

    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. PMID:20578764

  6. Physisorption of molecular hydrogen on carbon nanotube with vacant defects

    SciTech Connect

    Sun, Gang; Shen, Huaze; Wang, Enge; Xu, Limei; Tangpanitanon, Jirawat; Wen, Bo; Xue, Jianming

    2014-05-28

    Physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) is important for its engineering applications and hydrogen energy storage. Using molecular dynamics simulation, we study the physisorption of molecular hydrogen on a SWCNT with a vacant defect, focusing on the effect of the vacant defect size and external parameters such as temperature and pressure. We find that hydrogen can be physisorbed inside a SWCNT through a vacant defect when the defect size is above a threshold. By controlling the size of the defects, we are able to extract hydrogen molecules from a gas mixture and store them inside the SWCNT. We also find that external parameters, such as low temperature and high pressure, enhance the physisorption of hydrogen molecules inside the SWCNT. In addition, the storage efficiency can be improved by introducing more defects, i.e., reducing the number of carbon atoms on the SWCNT.

  7. Ab Initio Simulation Beryllium in Solid Molecular Hydrogen: Elastic Constant

    NASA Astrophysics Data System (ADS)

    Guerrero, Carlo L.; Perlado, Jose M.

    2016-03-01

    In systems of inertial confinement fusion targets Deuterium-Tritium are manufactured with a solid layer, it must have specific properties to increase the efficiency of ignition. Currently there have been some proposals to model the phases of hydrogen isotopes and hence their high pressure, but these works do not allow explaining some of the structures present at the solid phase change effect of increased pressure. By means of simulation with first principles methods and Quantum Molecular Dynamics, we compare the structural difference of solid molecular hydrogen pure and solid molecular hydrogen with beryllium, watching beryllium inclusion in solid hydrogen matrix, we obtain several differences in mechanical properties, in particular elastic constants. For C11 the difference between hydrogen and hydrogen with beryllium is 37.56%. This may produce a non-uniform initial compression and decreased efficiency of ignition.

  8. Shocked Molecular Hydrogen in the Orion ``Bullets''

    NASA Astrophysics Data System (ADS)

    Tedds, Jonathan A.

    1997-03-01

    The physics of shocked outflows in molecular clouds is one of the fundamental astrophysical processes by which the cycle of star formation in our Galaxy is regulated. I outline the basis of our understanding of the star formation process and the viol ent outflow always associated with it, the physics of shocks in molecular gas, and the consequent excitation of molecular hydrogen (H2). It is demonstrated that molecular hydrogen is the best observational diagnostic of this hot, shocked molecular gas and an introduction is given to the observational techniques of near-infrared spectroscopy required in its measurement. I describe a detailed observational study of the physics of shocked H2 excitation and dynamics in the nearby massive star forming re gion of the Orion giant molecular cloud, the brightest source of its type, using the recently upgraded CGS4 near-IR spectrometer at UKIRT. We have demonstrated that integrated [FeII] 1.644micron line profiles in the Orion ``bullets'' are consistent with theoretical bow-shock predictions for two different ``bullets''. We have identified a uniform, broad background component pervading the region in both Fe+ and H2 which is inconsistent with a fluorescent component due to the ionizing radiation of the Trapezium stars alone. A collisionally broadened background component of unidentified origin is measured to be Gaussian in profile with an average FWHM of 26 +/- 2.5kms-1 in the H2 1-0 S(1) line after deconvolution of the instrumental profile and a peak velocity of 2.5 +/- 0.5kms-1, close to the local ambient rest velocity. Crucially, the extended H2 ``bullet'' wakes have allowed us to dissect individual molecular bow shock structures but the broad (intrinsic FWHM <= 27kms-1), singly-peaked H2 1-0 S(1) profiles observed in the two most clearly resolved, plane-of-sky oriented wakes challenge our present understanding. It is very difficult to reconcile any steady-state molecular bow shock model with these observations in Orion. To

  9. An ion species model for positive ion sources: II. Analysis of hydrogen isotope effects

    NASA Astrophysics Data System (ADS)

    Surrey, E.; Holmes, A. J. T.

    2015-02-01

    A one-dimensional model of the magnetic multipole volume plasma source has been developed for application to intense ion/neutral atom beam injectors. The model uses plasma transport coefficients for particle and energy flow to create a detailed description of the plasma parameters along an axis parallel to that of the extracted beam. In this paper the isotopic modelling of positive hydrogenic ions is considered and compared with experimental data from the neutral beam injectors of the Joint European Torus. The use of the code to gain insights into the processes contributing to the ratios of the ionic species is demonstrated and the conclusion is drawn that 75% of the atomic ion species arises from ionization of dissociated molecules and 25% from dissociation of the molecular ions. However, whilst the former process is independent of the filter field, the latter is sensitive to the change in distribution of fast and thermal electrons produced by the magnetic filter field and an optimum combination of field strength and depth exists. Finally, the code is used to predict the species ratios for the JET source operating in tritium and hence the neutral beam power injected into the plasma in the JET tritium campaign planned for 2016.

  10. Electrical conductivity of condensed molecular hydrogen in the giant planets

    NASA Technical Reports Server (NTRS)

    Smoluchowski, R.

    1972-01-01

    Theoretical interpretation of several phenomena concerning Jupiter and Saturn depends upon the electrical conductivity of molecular hydrogen which, according to present models, forms the outermost layer of both planets. The layer starts at the transition pressure between the metallic and the molecular form of hydrogen, that is around 1 Mbar, and extends to the outside limits of the atmosphere. Whether at the highest pressures (and temperatures) this layer is a solid or a dense fluid is not certain. In any case, the fluid is in supercritical condition so that there is only a gradual transition from dense liquid to a gaseous form. The two theories which require specific values of the conductivity of the condensed molecular hydrogen are those pertaining to the generation of a magnetic field in the liquid hydrogen rather than in the deep metallic interior (HIDE, 1967), and those concerned with the electromagnetic coupling and exchange of angular momentum between the liquid core and the solid molecular hydrogen mantle.

  11. Study of the dissociation of molecular hydrogen

    NASA Technical Reports Server (NTRS)

    Vessot, R. F. C.

    1981-01-01

    Dissociators used to obtain an RF plasma discharge for hydrogen masers and the test system used for operation and evaluation of the dissociators are described. A compact sorption cartridge using a graphite matrix is tested as part of a hydrogen scavenging system. Testing of a vacuum enclosed hydrogen dissociator suitable for long term operation in space is described.

  12. Hydrogen Reduction of Ferric Ions for Use in Copper Electrowinning

    SciTech Connect

    Karl S. Noah; Debby F. Bruhn; John E. Wey; Robert S. Cherry

    2005-01-01

    The conventional copper electrowinning process uses the water hydrolysis reaction as the anodic source of electrons. However this reaction generates acid mist and requires large quantities of energy. In order to improve energy efficiency and avoid acid mist, an alternative anodic reaction of ferrous ion oxidation has been proposed. This reaction does not involve evolution of acid mist and can be carried out at a lower cell voltage than the conventional process. However, because ferrous ions are converted to ferric ions at the anode in this process, there is a need for reduction of ferric ions to ferrous ions to continue this process. The most promising method for this reduction is the use of hydrogen gas since the resulting byproduct acid can be used elsewhere in the process and, unlike other reductants, hydrogen does not introduce other species that need subsequent removal. Because the hydrogen reduction technology has undergone only preliminary lab scale testing, additional research is needed to evaluate its commercial potential. Two issues for this research are the potentially low mass transfer rate of hydrogen into the electrolyte stream because of its low solubility in water, and whether other gaseous reductants less expensive than hydrogen, such as natural gas or syngas, might work. In this study various reductants were investigated to carry out the reduction of ferric ions to ferrous ions using a simulated electrolyte solution recycled through a trickle bed reactor packed with catalyst. The gases tested as reductants were hydrogen, methane, carbon monoxide, and a 50/50 mixture of H2 and CO. Nitrogen was also tested as an inert control. These gases were tested because they are constituents in either natural gas or syngas. The catalysts tested were palladium and platinum. Two gas flow rates and five electrolyte flow rates were tested. Pure hydrogen was an effective reductant of ferric ion. The rates were similar with both palladium and platinum. The ferric

  13. Vibrationally excited molecular hydrogen near Herschel 36

    SciTech Connect

    Rachford, Brian L.; Snow, Theodore P.; Ross, Teresa L.

    2014-05-10

    We present the first high resolution UV spectra toward Herschel 36, a Trapezium-like system of high-mass stars contained within the Lagoon Nebula (M8, NGC 6523). The spectra reveal extreme rovibrational excitation of molecular hydrogen in material at a single velocity or very small range of velocities, with this component presumably lying near the star system and undergoing fluorescent excitation. The overall H{sub 2} excitation is similar to, but apparently larger than, that seen toward HD 37903 which previously showed the largest vibrationally excited H{sub 2} column densities seen in UV absorption spectra. While the velocities of the highly excited H{sub 2} lines are consistent within each observation, it appears that they underwent a ∼60 km s{sup –1} redshift during the 3.6 yr between observations. In neither case does the velocity of the highly excited material match the velocity of the bulk of the line-of-sight material which appears to mostly be in the foreground of M8. Recent work shows unusually excited CH and CH{sup +} lines and several unusually broad diffuse interstellar bands toward Herschel 36. Along with the H{sub 2} excitation, all of these findings appear to be related to the extreme environment within ∼0.1 pc of the massive young stellar system.

  14. Orbital Energy Levels in Molecular Hydrogen. A Simple Approach.

    ERIC Educational Resources Information Center

    Willis, Christopher J.

    1988-01-01

    Described are the energetics involved in the formation of molecular hydrogen using concepts that should be familiar to students beginning the study of molecular orbital theory. Emphasized are experimental data on ionization energies. Included are two-electron atomic and molecular systems. (CW)

  15. Operating modes of a hydrogen ion source based on a hollow-cathode pulsed Penning discharge

    NASA Astrophysics Data System (ADS)

    Oks, E. M.; Shandrikov, M. V.; Vizir, A. V.

    2016-02-01

    An ion source based on a hollow-cathode Penning discharge was switched to a high-current pulsed mode (tens of amperes and tens of microseconds) to produce an intense hydrogen ion beam. With molecular hydrogen (H2), the ion beam contained three species: H+, H2+, and H3+. For all experimental conditions, the fraction of H2+ ions in the beam was about 10 ÷ 15% of the total ion beam current and varied little with ion source parameters. At the same time, the ratio of H+ and H3+ depended strongly on the discharge current, particularly on its distribution in the gap between the hollow and planar cathodes. Increasing the discharge current increased the H+ fraction in ion beam. The maximum fraction of H+ reached 80% of the total ion beam current. Forced redistribution of the discharge current in the cathode gap for increasing the hollow cathode current could greatly increase the H3+ fraction in the beam. At optimum parameters, the fraction of H3+ ions reached 60% of the total ion beam current.

  16. Small radio frequency driven multicusp ion source for positive hydrogen ion beam production

    SciTech Connect

    Perkins, L.T.; Herz, P.R.; Leung, K.N.; Pickard, D.S. )

    1994-04-01

    A compact, 2.5 cm diam rf-driven multicusp ion source has been developed and tested for H[sup +] ion production in pulse mode operation. The source is optimized for atomic hydrogen ion species and extractable current. It is found that hydrogen ion beam current densities in excess of 650 mA/cm[sup 2] can be achieved with H[sup +] species above 80%. The geometry and position of the porcelain-coated copper antenna were found to be of great significance in relation to the efficiency of the ion source.

  17. Cesium in hydrogen negative-ion sources

    SciTech Connect

    Belchenko, Yu.I.; Davydenko, V.I.

    2006-03-15

    Experimental data on the dynamics of cesium particles in the pulsed magnetron and Penning surface-plasma ion sources are presented. Cesium escape from the source emission apertures and the cesium ion current to discharge electrodes was measured. The low value of cesium flux from the source was detected. An intense cesium ion current to the cathode (up to 0.8 A/cm{sup 2}) was measured. The high value of cesium ion current to surface-plasma source cathode confirms the cesium circulation near the cathode.

  18. Enhanced diffusion of molecular hydrogen in germanosilicate fibres loaded with hydrogen at high pressures

    SciTech Connect

    Vasil'ev, Sergei A; Koltashev, V V; Sokolov, V O; Medvedkov, O I; Rybaltovsky, A A; Plotnichenko, V G; Dianov, Evgenii M; Rybaltovskii, A O; Klyamkin, Semen N; Malosiev, A R

    2005-03-31

    Absorption spectra and spontaneous Raman spectra of optical fibres with a germanosilicate core loaded with molecular hydrogen at a pressure of 150-170 MPa are studied; the variation of these spectra during the outdiffusion of hydrogen from the fibres is also investigated. The purely rotational transitions of molecular hydrogen in Raman spectra of optical fibres are recorded for the first time. The changes in the spectral parameters of fibre Bragg gratings loaded with hydrogen are analysed. It is observed for the first time that under such high loading pressures, the decrease in the hydrogen concentration in the fibre core after completion of hydrogen loading occurs in two clearly manifested stages, the initial stage being characterised by a more rapid outlet of hydrogen as compared to the dynamics of hydrogen outdiffusing at pressures of 10-15 MPa. Barodiffusion of molecular hydrogen in optical fibres is considered as the main mechanism explaining this effect. An increase in the solubility of molecular hydrogen in germanosilicate fibres exposed to UV radiation is observed for the first time. (optical fibres)

  19. Hydrogen Plasmas for Negative Ion Production

    SciTech Connect

    Pagano, D.; Gorse, C.; Capitelli, M.

    2005-05-16

    We have improved a zero-dimensional model, built to simulate the operating conditions in the excitation ('driver') region of a multicusp ion source optimized for negative ion production of great interest in thermonuclear applications. The new approach to couple heavy particle and electron kinetics is discussed.

  20. Dissociative Recombination of Molecular Ions for Astrochemistry

    NASA Astrophysics Data System (ADS)

    Savin, Daniel W.; Novotný, O.; Becker, A.; Buhr, H.; Geppert, W.; Hamberg, M.; Krantz, C.; Kreckel, H.; Schwalm, D.; Spruck, K.; Stützel, J.; Wolf, A.; Yang, B.

    2013-06-01

    Dissociative recombination (DR) of molecular ions is a key chemical process in the cold interstellar medium (ISM). DR affects the composition, charge state, and energy balance of such environments. Astrochemical models of the ISM require reliable total DR cross sections as well as knowledge of the chemical composition and excitation states of the neutral DR products. Theory cannot reliably provide these data. We have systematically measured DR for many astrophysically relevant molecular ions utilizing the TSR storage ring at the Max-Planck-Institute for Nuclear Physics in Heidelberg, Germany. We used the merged ion-electron beam technique combined with an energy- and position-sensitive imaging detector and are able to study DR down to plasma temperatures of 10 K. The DR count rate is used to obtain absolute DR rate coefficient. Additionally we determine the masses of the DR products by measuring their kinetic energy. This allows us to assign particular DR fragmentation channels and to obtain their branching ratios. Moreover, the distribution of detected fragment distances provides information on the kinetic energy released in DR and thus also on the internal excitation of the DR products. All this information is particularly important for understanding DR of heteronuclear polyatomic ions. We will present DR results for several ions recently investigated at TSR. This work is supported in part by NASA and the NSF.

  1. Ion aggregation in high salt solutions. IV. Graph-theoretical analyses of ion aggregate structure and water hydrogen bonding network.

    PubMed

    Choi, Jun-Ho; Cho, Minhaeng

    2015-09-14

    Ions in high salt solutions form a variety of ion aggregates, from ion pairs to clusters and networks. Their influences on water hydrogen bonding (H-bonding) network structures have long been of great interest. Recently, we have shown that the morphological structures of ion aggregates can be analyzed by using a spectral graph analysis theory, where each ion cluster or ion network is represented by a properly defined graph with edges and vertices. Here, to further examine the network properties of ion aggregates and water H-bonding networks in high salt solutions, we consider a few representative graph-theoretical descriptors: clustering coefficient, minimum path length, global efficiency, and degree distribution of ion aggregates. From the molecular dynamics trajectories, these graph theoretical properties of ion aggregates and water structures in NaCl and kosmotropic solutions are calculated and shown to be strongly dependent on the two types of ion aggregate structures, i.e., ion cluster and ion network. Ion clusters in high NaCl solutions exhibit typical behaviors of scale free network. The corresponding graph theoretical properties of ion networks in high KSCN solutions are notably different from those of NaCl ion clusters and furthermore they are very similar to those of water hydrogen-bonding network. The present graph-theoretical analysis results indicate that the high solubility limits of KSCN and other ion-network-forming salts might originate from their ability to form a large scale morphological network that can be intertwined with co-existing water H-bonding network. Furthermore, it is shown that the graph-theoretical properties of water H-bonding network structures do not strongly depend on the nature of dissolved ions nor on the morphological structures of ion aggregates, indicating that water's H-bonding interaction and network-forming capability are highly robust. We anticipate that the present graph-theoretical analysis results of high salt

  2. Ion aggregation in high salt solutions. IV. Graph-theoretical analyses of ion aggregate structure and water hydrogen bonding network

    NASA Astrophysics Data System (ADS)

    Choi, Jun-Ho; Cho, Minhaeng

    2015-09-01

    Ions in high salt solutions form a variety of ion aggregates, from ion pairs to clusters and networks. Their influences on water hydrogen bonding (H-bonding) network structures have long been of great interest. Recently, we have shown that the morphological structures of ion aggregates can be analyzed by using a spectral graph analysis theory, where each ion cluster or ion network is represented by a properly defined graph with edges and vertices. Here, to further examine the network properties of ion aggregates and water H-bonding networks in high salt solutions, we consider a few representative graph-theoretical descriptors: clustering coefficient, minimum path length, global efficiency, and degree distribution of ion aggregates. From the molecular dynamics trajectories, these graph theoretical properties of ion aggregates and water structures in NaCl and kosmotropic solutions are calculated and shown to be strongly dependent on the two types of ion aggregate structures, i.e., ion cluster and ion network. Ion clusters in high NaCl solutions exhibit typical behaviors of scale free network. The corresponding graph theoretical properties of ion networks in high KSCN solutions are notably different from those of NaCl ion clusters and furthermore they are very similar to those of water hydrogen-bonding network. The present graph-theoretical analysis results indicate that the high solubility limits of KSCN and other ion-network-forming salts might originate from their ability to form a large scale morphological network that can be intertwined with co-existing water H-bonding network. Furthermore, it is shown that the graph-theoretical properties of water H-bonding network structures do not strongly depend on the nature of dissolved ions nor on the morphological structures of ion aggregates, indicating that water's H-bonding interaction and network-forming capability are highly robust. We anticipate that the present graph-theoretical analysis results of high salt

  3. Helium-ion-induced release of hydrogen from graphite

    SciTech Connect

    Langley, R.A.

    1987-01-01

    The ion-induced release of hydrogen from AXF-5Q graphite was studied for 350-eV helium ions. The hydrogen was implanted into the graphite with a low energy (approx.200 eV) and to a high fluence. This achieved a thin (approx.10-nm), saturated near-surface region. The release of hydrogen was measured as a function of helium fluence. A model that includes ion-induced detrapping, retrapping, and surface recombination was used to analyze the experimental data. A value of (1.65 +- 0.2) x 10/sup -16/ cm/sup 2/ was obtained from the detrapping cross section, and a value of (0.5 to 4) x 10/sup -14/ cm/sup 4//atoms was obtained for the recombination coefficient. 11 refs., 4 figs.

  4. Molecular recognition of organic ammonium ions in solution using synthetic receptors

    PubMed Central

    Späth, Andreas

    2010-01-01

    Summary Ammonium ions are ubiquitous in chemistry and molecular biology. Considerable efforts have been undertaken to develop synthetic receptors for their selective molecular recognition. The type of host compounds for organic ammonium ion binding span a wide range from crown ethers to calixarenes to metal complexes. Typical intermolecular interactions are hydrogen bonds, electrostatic and cation–π interactions, hydrophobic interactions or reversible covalent bond formation. In this review we discuss the different classes of synthetic receptors for organic ammonium ion recognition and illustrate the scope and limitations of each class with selected examples from the recent literature. The molecular recognition of ammonium ions in amino acids is included and the enantioselective binding of chiral ammonium ions by synthetic receptors is also covered. In our conclusion we compare the strengths and weaknesses of the different types of ammonium ion receptors which may help to select the best approach for specific applications. PMID:20502608

  5. F 3 - molecular ions in fluoride crystals

    NASA Astrophysics Data System (ADS)

    Radzhabov, E. A.

    2016-02-01

    The UV absorption spectra of F 3 - molecular ions in LaF3, SrF2, CaF2, and BaF2 crystals doped with rare-earth elements are studied. Comparison of radiation-colored and additively colored crystals reveals the absorption bands of F 3 - hole centers in the region near 6 eV. Nonempirical calculations of optical transitions agree well with experimental results.

  6. Molecular orbital analysis of the hydrogen bonded water dimer

    NASA Astrophysics Data System (ADS)

    Wang, Bo; Jiang, Wanrun; Dai, Xin; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin

    2016-02-01

    As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond’s O and H atoms in the water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. Our finding sheds light on the essential understanding of hydrogen bonding in ice, liquid water, functional materials and biological systems.

  7. Molecular orbital analysis of the hydrogen bonded water dimer

    PubMed Central

    Wang, Bo; Jiang, Wanrun; Dai, Xin; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin

    2016-01-01

    As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond’s O and H atoms in the water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. Our finding sheds light on the essential understanding of hydrogen bonding in ice, liquid water, functional materials and biological systems. PMID:26905305

  8. Dissociative Recombination of Molecular Ions for Astrochemistry

    NASA Astrophysics Data System (ADS)

    Novotny, Oldrich; Becker, A.; Buhr, H.; Fleischmann, Andreas; Gamer, Lisa; Geppert, W.; Krantz, C.; Kreckel, H.; Schwalm, D.; Spruck, K.; Wolf, A.; Savin, Daniel Wolf

    2014-06-01

    Dissociative recombination (DR) of molecular ions is a key chemical process in the cold interstellar medium (ISM). DR affects the composition, charge state, and energy balance of such environments. Astrochemical models of the ISM require reliable total DR cross sections as well as knowledge of the chemical composition of the neutral DR products. We have systematically measured DR for many astrophysically relevant molecular ions utilizing the TSR storage ring at the Max-Planck-Institute for Nuclear Physics (MPIK) in Heidelberg, Germany. We used the merged ion-electron beam technique combined with an energy- and position-sensitive imaging detector and are able to study DR down to plasma temperatures as low as 10 K. The DR count rate is used to obtain an absolute merged beams DR rate coefficient from which we can derive a thermal rate coefficient needed for plasma models. Additionally we determine the masses of the DR products by measuring their kinetic energy in the laboratory reference frame. This allows us to assign particular DR fragmentation channels and to obtain their branching ratios. All this information is particularly important for understanding DR of heteronuclear polyatomic ions. We will present DR results for several ions recently investigated at TSR. A new Cryogenic Storage Ring (CSR) is currently being commissioned at MPIK. With the chamber cooled down to ~10 K and a base pressure better than 10-13 mbar, this setup will allow internal cooling of the stored ions down to their rotational ground states, thus opening a new era in DR experiments. New technological challenges arise due to the ultracold, ultra-high vacuum environment of the CSR and thus the detection techniques used at TSR cannot be easily transferred to CSR. We will present new approaches for DR fragment detection in cryogenic environment. This work is supported in part by NASA and the NSF.

  9. Improved ion implant fluence uniformity in hydrogen enhanced glow discharge plasma immersion ion implantation into silicon.

    PubMed

    Luo, J; Li, L H; Liu, H T; Yu, K M; Xu, Y; Zuo, X J; Zhu, P Z; Ma, Y F; Fu, Ricky K Y; Chu, Paul K

    2014-06-01

    Enhanced glow discharge plasma immersion ion implantation does not require an external plasma source but ion focusing affects the lateral ion fluence uniformity, thereby hampering its use in high-fluence hydrogen ion implantation for thin film transfer and fabrication of silicon-on-insulator. Insertion of a metal ring between the sample stage and glass chamber improves the ion uniformity and reduces the ion fluence non-uniformity as the cathode voltage is raised. Two-dimensional multiple-grid particle-in-cell simulation confirms that the variation of electric field inside the chamber leads to mitigation of the ion focusing phenomenon and the results are corroborated experimentally by hydrogen forward scattering. PMID:24985818

  10. Improved ion implant fluence uniformity in hydrogen enhanced glow discharge plasma immersion ion implantation into silicon

    NASA Astrophysics Data System (ADS)

    Luo, J.; Li, L. H.; Liu, H. T.; Yu, K. M.; Xu, Y.; Zuo, X. J.; Zhu, P. Z.; Ma, Y. F.; Fu, Ricky K. Y.; Chu, Paul K.

    2014-06-01

    Enhanced glow discharge plasma immersion ion implantation does not require an external plasma source but ion focusing affects the lateral ion fluence uniformity, thereby hampering its use in high-fluence hydrogen ion implantation for thin film transfer and fabrication of silicon-on-insulator. Insertion of a metal ring between the sample stage and glass chamber improves the ion uniformity and reduces the ion fluence non-uniformity as the cathode voltage is raised. Two-dimensional multiple-grid particle-in-cell simulation confirms that the variation of electric field inside the chamber leads to mitigation of the ion focusing phenomenon and the results are corroborated experimentally by hydrogen forward scattering.

  11. Improved ion implant fluence uniformity in hydrogen enhanced glow discharge plasma immersion ion implantation into silicon

    SciTech Connect

    Luo, J.; Li, L. H. E-mail: paul.chu@cityu.edu.hk; Liu, H. T.; Xu, Y.; Zuo, X. J.; Zhu, P. Z.; Ma, Y. F.; Yu, K. M.; Fu, Ricky K. Y.; Chu, Paul K. E-mail: paul.chu@cityu.edu.hk

    2014-06-15

    Enhanced glow discharge plasma immersion ion implantation does not require an external plasma source but ion focusing affects the lateral ion fluence uniformity, thereby hampering its use in high-fluence hydrogen ion implantation for thin film transfer and fabrication of silicon-on-insulator. Insertion of a metal ring between the sample stage and glass chamber improves the ion uniformity and reduces the ion fluence non-uniformity as the cathode voltage is raised. Two-dimensional multiple-grid particle-in-cell simulation confirms that the variation of electric field inside the chamber leads to mitigation of the ion focusing phenomenon and the results are corroborated experimentally by hydrogen forward scattering.

  12. Oxidation of Molecular Hydrogen by a Chemolithoautotrophic Beggiatoa Strain

    PubMed Central

    2016-01-01

    ABSTRACT A chemolithoautotrophic strain of the family Beggiatoaceae, Beggiatoa sp. strain 35Flor, was found to oxidize molecular hydrogen when grown in a medium with diffusional gradients of oxygen, sulfide, and hydrogen. Microsensor profiles and rate measurements suggested that the strain oxidized hydrogen aerobically when oxygen was available, while hydrogen consumption under anoxic conditions was presumably driven by sulfur respiration. Beggiatoa sp. 35Flor reached significantly higher biomass in hydrogen-supplemented oxygen-sulfide gradient media, but hydrogen did not support growth of the strain in the absence of reduced sulfur compounds. Nevertheless, hydrogen oxidation can provide Beggiatoa sp. 35Flor with energy for maintenance and assimilatory purposes and may support the disposal of internally stored sulfur to prevent physical damage resulting from excessive sulfur accumulation. Our knowledge about the exposure of natural populations of Beggiatoaceae to hydrogen is very limited, but significant amounts of hydrogen could be provided by nitrogen fixation, fermentation, and geochemical processes in several of their typical habitats such as photosynthetic microbial mats and submarine sites of hydrothermal fluid flow. IMPORTANCE Reduced sulfur compounds are certainly the main electron donors for chemolithoautotrophic Beggiatoaceae, but the traditional focus on this topic has left other possible inorganic electron donors largely unexplored. In this paper, we provide evidence that hydrogen oxidation has the potential to strengthen the ecophysiological plasticity of Beggiatoaceae in several ways. Moreover, we show that hydrogen oxidation by members of this family can significantly influence biogeochemical gradients and therefore should be considered in environmental studies. PMID:26896131

  13. Counter-ion distribution around flexible polyelectrolytes having different molecular architecture.

    PubMed

    Chremos, Alexandros; Douglas, Jack F

    2016-03-21

    We explore the monovalent counter-ion distribution around flexible highly-charged polyelectrolytes with different molecular architectures (linear chains, stars, and unknotted and trefoil rings) using molecular dynamics simulations that include an explicit solvent that interacts with the polyelectrolyte. In particular, we find that the molecular topology influences the fraction of counter-ions transiently associating with the polyelectrolyte on a scale of the order of the chain segments, forming a "condensed" counter-ion interfacial layer. As with the hydrogen bonding of water to proteins and other polymers, the persistence time of these interfacial "bound" counter-ions is relatively short, O(1 ps), and we characterize the fluctuations in the number of the counter-ions populating the interfacial layer. We also find that the counter-ions are distributed in a non-uniform fashion on the polyelectrolyte backbone, forming dynamical clusters whose form and average size is sensitive to molecular architecture. In addition, we find that the residual bound counter-ions, not located in either the interfacial layer or the bulk solution, form a diffuse ionic cloud around the polyelectrolyte due to the uncompensated polyelectrolyte charge along the backbone. Generally charge valence strongly influences the extent of the diffuse counter-ion cloud, but in the case of monovalent counter-ions, we find that the size of the diffuse counter-ion cloud nearly coincides with the polyelectrolyte radius of gyration, independent of molecular topology. PMID:26864861

  14. Velocity profiles of high-excitation molecular hydrogen lines

    NASA Technical Reports Server (NTRS)

    Moorhouse, A.; Brand, P. W. J. L.; Geballe, T. R.; Burton, M. G.

    1990-01-01

    Profiles of three lines of molecular hydrogen near 2.2 microns, originating from widely spaced energy levels, have been measured at a resolution of 32 km/s at Peak 1 in the Orion molecular outflow. The three lines, 1 - 0 S(1), 2 - 1 S(1), and 3 - 2 S(3), are found to have identical profiles. This result rules out any significant contribution to the population of the higher energy levels of molecular hydrogen at Peak 1 by fluorescence, and is generally consistent with emission from multiple J-type shocks.

  15. Negative hydrogen ion sources for accelerators

    SciTech Connect

    Moehs, D.P.; Peters, J.; Sherman, J.; /Los Alamos

    2005-08-01

    A variety of H{sup -} ion sources are in use at accelerator laboratories around the world. A list of these ion sources includes surface plasma sources with magnetron, Penning and surface converter geometries as well as magnetic-multipole volume sources with and without cesium. Just as varied is the means of igniting and maintaining magnetically confined plasmas. Hot and cold cathodes, radio frequency, and microwave power are all in use, as well as electron tandem source ignition. The extraction systems of accelerator H{sup -} ion sources are highly specialized utilizing magnetic and electric fields in their low energy beam transport systems to produce direct current, as well as pulsed and/or chopped beams with a variety of time structures. Within this paper, specific ion sources utilized at accelerator laboratories shall be reviewed along with the physics of surface and volume H{sup -} production in regard to source emittance. Current research trends including aperture modeling, thermal modeling, surface conditioning, and laser diagnostics will also be discussed.

  16. Pumping of helium and hydrogen by sputter-ion pumps. II. Hydrogen pumping

    SciTech Connect

    Welch, K.M.; Pate, D.J.; Todd, R.J. )

    1994-05-01

    The pumping of helium by various forms of sputter-ion pumps (i.e., SIPs) is given in part I [K. M. Welch, D. J. Pate, and R. J. Todd, J. Vac. Sci. Technol. A [bold 11], 1607 (1993)]. The pumping of hydrogen in diode and triode SIPs is herein discussed. The type of cathode material used in these pumps is shown to have a significant impact on the effectiveness with which hydrogen is pumped. Examples of this include data for pumps with aluminum, titanium, and titanium-alloy cathodes. Diode pumps with aluminum cathodes are shown to be no more effective in the pumping of hydrogen than in the pumping of helium. The use of titanium anodes and titanium [ital shielding] of a pump body is also shown to impact measurably the speed of a pump at very low pressures. This stems from the fact that hydrogen is [times]10[sup 6] more soluble in titanium than in stainless steel. Hydrogen becomes resident in the anodes because of fast neutral burial. Ions and fast neutrals of hydrogen are also buried in the walls of pump bodies. Outgassing of this hydrogen from the anodes and pump bodies results in a gradual increase in pump base pressure and consequential decrease in hydrogen pump speed at very low base pressures.

  17. Intramolecular Hydrogen Bonds in Low-Molecular-Weight Polyethylene Glycol.

    PubMed

    Kozlowska, Mariana; Goclon, Jakub; Rodziewicz, Pawel

    2016-04-18

    We used static DFT calculations to analyze, in detail, the intramolecular hydrogen bonds formed in low-molecular-weight polyethylene glycol (PEG) with two to five repeat subunits. Both red-shifted O-H⋅⋅⋅O and blue-shifting C-H⋅⋅⋅O hydrogen bonds, which control the structural flexibility of PEG, were detected. To estimate the strength of these hydrogen bonds, the quantum theory of atoms in molecules was used. Car-Parrinello molecular dynamics simulations were used to mimic the structural rearrangements and hydrogen-bond breaking/formation in the PEG molecule at 300 K. The time evolution of the H⋅⋅⋅O bond length and valence angles of the formed hydrogen bonds were fully analyzed. The characteristic hydrogen-bonding patterns of low-molecular-weight PEG were described with an estimation of their lifetime. The theoretical results obtained, in particular the presence of weak C-H⋅⋅⋅O hydrogen bonds, could serve as an explanation of the PEG structural stability in the experimental investigation. PMID:26864943

  18. Cavity Ringdown Technique for negative-hydrogen-ion measurement in ion source for neutral beam injector

    NASA Astrophysics Data System (ADS)

    Nakano, H.; Tsumori, K.; Shibuya, M.; Geng, S.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O.

    2016-03-01

    The Cavity Ringdown Technique (CRD) is applied for negative hydrogen ion (H-) density measurement in H- source for the neutral beam injector. The CRD is one of the laser absorption techniques. Nd:YAG pulse laser was utilized for negative-hydrogen-ion photodetachment. The H- density related to extracted H- beam was successfully observed by a fixed position CRD. A two-dimensional movable CRD has been developed to measure the H- density profile. Measured profiles were consistent with expected profiles from the H- production area in pure hydrogen and cesium seeded plasmas. By applying absorption saturation in the optical cavity, negative hydrogen ion temperature was evaluated and was confirmed as being a similar value measured with other diagnostics.

  19. A hollow cathode hydrogen ion source. [for controlled fusion

    NASA Technical Reports Server (NTRS)

    Sovey, J. S.; Mirtich, M. J.

    1977-01-01

    High current density ion sources have been used to heat plasmas in controlled thermonuclear reaction experiments. High beam currents imply relatively high emission currents from cathodes which have generally taken the form of tungsten filaments. This paper describes a hydrogen ion source which was primarily developed to assess the emission current capability and design requirements for hollow cathodes for application in neutral injection devices. The hydrogen source produced ions by electron bombardment via a single hollow cathode. Source design followed mercury ion thruster technology, using a weak magnetic field to enhance ionization efficiency. A 1.3-cm-diam hollow cathode using a low work function material dispenser performed satisfactorily over a discharge current range of 10-90 A. Cylindrical probe measurements taken without ion extraction indicate maximum ion number densities on the order of 10 trillion/cu cm. Discharge durations ranged from 30 sec to continuous operation. Tests with beam extraction at 2.5 keV and 30 A discharge current yield average ion beam current densities of 0.1 A/sq cm over a 5-cm extraction diameter. Results of this study can be used to supply the baseline information needed to scale hollow cathodes for operation at discharge currents of hundreds of amperes using distributed cathodes.

  20. A hydrogen bonded molecular capsule versus a 3D network of tripodal organopolysilanols.

    PubMed

    Fukawa, Marina; Sato, Takayuki; Kabe, Yoshio

    2015-10-11

    1,3,5-Triethylbenzene based tripodal trisilanols were synthesized. The X-ray crystal structures of trisilanols showed capsule formation as well as non-capsular network formation using silanol hydrogen bonds. The (1)H NMR and ESI-mass spectroscopy experiments for solution state binding supported encapsulation of the halide ions in the cavity of the molecular capsule with a C3 symmetry. PMID:26295069

  1. Negative hydrogen ion beam extraction from an AC heated cathode driven Bernas-type ion source

    NASA Astrophysics Data System (ADS)

    Okano, Y.; Miyamoto, N.; Kasuya, T.; Wada, M.

    2015-04-01

    A plasma grid structure was installed to a Bernas-type ion source used for ion implantation equipment. A negative hydrogen (H-) ion beam was extracted by an AC driven ion source by adjusting the bias to the plasma grid. The extracted electron current was reduced by positively biasing the plasma grid, while an optimum plasma grid bias voltage for negative ion beam extraction was found to be positive 3 V with respect to the arc chamber. Source operations with AC cathode heating show extraction characteristics almost identical to that with DC cathode heating, except a minute increase in H- current at higher frequency of cathode heating current.

  2. A future, intense source of negative hydrogen ions

    NASA Technical Reports Server (NTRS)

    Siefken, Hugh; Stein, Charles

    1994-01-01

    By directly heating lithium hydride in a vacuum, up to 18 micro-A/sq cm of negative hydrogen has been obtained from the crystal lattice. The amount of ion current extracted and analyzed is closely related to the temperature of the sample and to the rate at which the temperature is changed. The ion current appears to be emission limited and saturates with extraction voltage. For a fixed extraction voltage, the ion current could be maximized by placing a grid between the sample surface and the extraction electrode. Electrons accompanying the negative ions were removed by a magnetic trap. A Wein velocity filter was designed and built to provide definitive mass analysis of the extracted ion species. This technique when applied to other alkali hydrides may produce even higher intensity beams possessing low values of emittance.

  3. The charge spectrum of positive ions in a hydrogen aurora

    NASA Technical Reports Server (NTRS)

    Lynch, J.; Pulliam, D.; Leach, R.; Scherb, F.

    1976-01-01

    An auroral ion charge spectrometer was flown into a hydrogen aurora on a Javelin sounding rocket launched from Churchill, Manitoba. The instrument contained an electrostatic analyzer which selected particles with incident energy per unit charge up to 20 keV/charge and an 80-kV power supply which accelerated these ions onto an array of solid state detectors. Ions tentatively identified as H(+), He(+2), and O(+) were detected from 225 to 820 km in altitude. The experiment did not discriminate between H(+) and He(+), or between O(+), N(+), and C(+). Upper limits of highly charged heavy ion abundances have been set at 20% of the He(+2) and 0.15% of the H(+). It is concluded that both terrestrial and solar wind sources play significant roles in auroral ion precipitation.

  4. Surface production of H(-) ions by hyperthermal hydrogen atoms

    NASA Astrophysics Data System (ADS)

    Lee, Brian S.; Seidl, M.

    1992-12-01

    Hyperthermal atomic hydrogen of energy in the range of 1-10 eV has been produced by electron impact dissociation in a CW 2.45 GHz microwave electron cyclotron resonance discharge using a Lisitano-Coil (Lisitano, 1970). The flux and the energy of the hydrogen atoms have been measured by negative surface ionization of the atoms backscattered from pure and cesiated metal surfaces. A hyperthermal atomic hydrogen flux density equivalent to more than 0.5 A/sq cm and a temperature of about 5 eV has been produced for 420 W discharge power under CW condition. These hydrogen atoms can be directed onto an external converter located outside the discharge. This opens up new possibilities for H(-) ion source design.

  5. Modeling ion sensing in molecular electronics

    NASA Astrophysics Data System (ADS)

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

    2014-02-01

    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 (Ca2+), and hydronium ions (H3O+) 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, C9H7NS2), 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.

  6. Modeling ion sensing in molecular electronics

    SciTech Connect

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

    2014-02-07

    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{sup +}), alkali metal cations (M{sup +}), calcium ions (Ca{sup 2+}), and hydronium ions (H{sub 3}O{sup +}) 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{sub 9}H{sub 7}NS{sub 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{sup +} + QDT species containing monovalent cations, where M{sup +} = H{sup +}, Li{sup +}, Na{sup +}, or K{sup +}. 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.

  7. Trapped ion simulation of molecular spectrum

    NASA Astrophysics Data System (ADS)

    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.

  8. Molecular Turnstiles Regulated by Metal Ions.

    PubMed

    Wang, Guangxia; Xiao, Hongmei; He, Jiaojiao; Xiang, Junfeng; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua

    2016-04-15

    A family of novel molecular turnstiles 1-3 composed of two stators with pyridyl binding sites and a different-sized triptycene rotor was synthesized. The molecular turnstiles behave in an open state at room temperature in the absence of metal ions but display significantly different closed states in the presence of Ag(+) and Pd(2+). The Ag(+)-mediated turnstiles 1-3Ag exhibited closed states but unreadable bistability at ambient temperature because the Ag(+)-mediated macrocyclic framework is not able to restrict the rotations of the rotors; while temperature was decreased, the macrocyclic frameworks became stable enough to halt the rotations of the rotors, eventually leading to the readable closed states for 1-3Ag. In contrast, Pd(2+)-mediated macrocyclic frameworks are stable, giving rise to a detectable closed state of turnstiles 1-3Pd in a wide range of temperatures. These findings have also been supported by DFT calculations. PMID:26986992

  9. Molecular beam-thermal hydrogen desorption from palladium

    SciTech Connect

    Lobo, R. F. M.; Berardo, F. M. V.; Ribeiro, J. H. F.

    2010-04-15

    Among the most efficient techniques for hydrogen desorption monitoring, thermal desorption mass spectrometry is a very sensitive one, but in certain cases can give rise to uptake misleading results due to residual hydrogen partial pressure background variations. In this work one develops a novel thermal desorption variant based on the effusive molecular beam technique that represents a significant improvement in the accurate determination of hydrogen mass absorbed on a solid sample. The enhancement in the signal-to-noise ratio for trace hydrogen is on the order of 20%, and no previous calibration with a chemical standard is required. The kinetic information obtained from the hydrogen desorption mass spectra (at a constant heating rate of 1 deg. C/min) accounts for the consistency of the technique.

  10. Collective effects in electronic sputtering of organic molecular ions by fast incident cluster ions

    SciTech Connect

    Salehpour, M.; Fishel, D.L.; Hunt, J.E.

    1988-07-15

    The collective sputtering effect of fast primary cluster ions on the yield of secondary molecular ions has been demonstrated for the first time. Results show that the sputtering yield of valine negative molecular ions per incident carbon atom, in a C/sup +//sub n/ incident cluster ion, increases with increasing n. The yield results are interpreted as a direct effect of the enhancement in the electronic stopping power per atom in cluster ions compared to atomic ions.

  11. 21 CFR 868.1170 - Indwelling blood hydrogen ion concentration (pH) analyzer.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Indwelling blood hydrogen ion concentration (pH... Indwelling blood hydrogen ion concentration (pH) analyzer. (a) Identification. An indwelling blood hydrogen ion concentration (pH) analyzer is a device that consists of a catheter-tip pH electrode and that...

  12. 21 CFR 868.1170 - Indwelling blood hydrogen ion concentration (pH) analyzer.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Indwelling blood hydrogen ion concentration (pH... Indwelling blood hydrogen ion concentration (pH) analyzer. (a) Identification. An indwelling blood hydrogen ion concentration (pH) analyzer is a device that consists of a catheter-tip pH electrode and that...

  13. 21 CFR 868.1170 - Indwelling blood hydrogen ion concentration (pH) analyzer.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Indwelling blood hydrogen ion concentration (pH... Indwelling blood hydrogen ion concentration (pH) analyzer. (a) Identification. An indwelling blood hydrogen ion concentration (pH) analyzer is a device that consists of a catheter-tip pH electrode and that...

  14. 21 CFR 868.1170 - Indwelling blood hydrogen ion concentration (pH) analyzer.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Indwelling blood hydrogen ion concentration (pH... Indwelling blood hydrogen ion concentration (pH) analyzer. (a) Identification. An indwelling blood hydrogen ion concentration (pH) analyzer is a device that consists of a catheter-tip pH electrode and that...

  15. 21 CFR 868.1170 - Indwelling blood hydrogen ion concentration (pH) analyzer.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Indwelling blood hydrogen ion concentration (pH... Indwelling blood hydrogen ion concentration (pH) analyzer. (a) Identification. An indwelling blood hydrogen ion concentration (pH) analyzer is a device that consists of a catheter-tip pH electrode and that...

  16. Energetic atomic and molecular ions in Saturn's magnetosphere

    SciTech Connect

    Hamilton, D.C.; Brown, D.C.; Gloeckler, G.; Axford, W.I.

    1983-11-01

    We present observations and anlysis of the composition, energy spectra and spatial distribution of energetic ions (> or approx. =0.2 MeV/nucleon) in Saturn's magnetosphere outside of approx.4 R/sub S/. Our results are based on data from the low-energy particle telescope (LEPT), one of the two sensors of the low-energy charged particle (LECP) experiment on Voyager 1 and 2. The major species, in order of abundance, are H, H/sub 2//sup +/, He, H/sub 3//sup +/, C, and O. The energy spectra of the magnetospheric ions are typically very soft (..gamma..approx.6-7), with an apparent cutoff in energy/charge at 1--2 MeV/e. From the abundance ratios we conclude that the energetic He, C, and O ions have a solar wind origin. The molecular hydrogen ions H/sub 2//sup +/, and H/sub 3//sup +/ probably originate from Saturn's upper ionosphere. The protons can originate from the solar wind, the ionosphere or the hydrogen atom torus in Saturn's outer magnetosphere. The local H/sup +/ sources apparently were dominant at the time of Voyager 1 encouter, but the solar wind may also have been an important source at the time of Voyager 2. To explain the fact that the energetic heavy ions (Z> or =6, E> or approx. =0.2 MeV/nucleon) are apparently of solar wind origin, an acceleration process that favors ions with small mass/charge ionized solar wind particles even though singly or doubly charged local ions (e.g. O/sup +/, O/sup + +/, N/sup +/, etc.) have been observed to be much more abundant in the low-energy magnetospheric plasma. Energization may involve a two-step process of electrostatic iacceleration in the tail region combined with inward radial diffusion. The fluxes of all species decreased inside the orbit of Dione and were nearlly wiped out in the ''slot'' region within the orbit of Tethys.

  17. Hydrogen ions associated with the dry deposition of pollen

    SciTech Connect

    Noll, K.E.; Khalili, E.K. )

    1988-01-01

    The data provided in this paper demonstrates that pollen can generate significant amounts of hydrogen ions when added to water and that the deposition of tree pollen in forested areas represents a significant hydrogen ion source. Measurements of dry deposition of pollen were made during the months of May and June, 1987 in Northern Wisconsin, using a smooth surrogate surface. Rain samples were also collected. Deposited particles were weighed to determine mass fluxes, then washed and ion chromatographed for SO {sub 4} = and NO {sub 3} {minus} analysis. Species of pollen collected from different types of trees during the sampling period were analyzed for SO{sub 4} = NO {sub 3} and other trace constituents. The micrograms of hydrogen ions (protons) generated per gram for different types of pollen added to water, were measured. From 56 to 566 gm were generated per gram or pollen added. The amount generated varied with pollen type. Based on this information, the equivalent protons from the dry deposition of pollen were calculated and compared with the wet deposition proton data. The sulfate, nitrate, and protons associated with dry deposition were of a magnitude comparable with wet deposition.

  18. Hydrogen atom temperature measured with wavelength-modulated laser absorption spectroscopy in large scale filament arc negative hydrogen ion source

    SciTech Connect

    Nakano, H. Goto, M.; Tsumori, K.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O.; Nishiyama, S.; Sasaki, K.

    2015-04-08

    The velocity distribution function of hydrogen atoms is one of the useful parameters to understand particle dynamics from negative hydrogen production to extraction in a negative hydrogen ion source. Hydrogen atom temperature is one of the indicators of the velocity distribution function. To find a feasibility of hydrogen atom temperature measurement in large scale filament arc negative hydrogen ion source for fusion, a model calculation of wavelength-modulated laser absorption spectroscopy of the hydrogen Balmer alpha line was performed. By utilizing a wide range tunable diode laser, we successfully obtained the hydrogen atom temperature of ∼3000 K in the vicinity of the plasma grid electrode. The hydrogen atom temperature increases as well as the arc power, and becomes constant after decreasing with the filling of hydrogen gas pressure.

  19. Molecular Dynamical Study on Ion Channeling through Peptide Nanotube

    NASA Astrophysics Data System (ADS)

    Sumiya, Norihito; Igami, Daiki; Takeda, Kyozaburo

    2011-12-01

    We theoretically study the possibility of ion channeling through peptide nanotubes (PNTs). After designing the minimal peptide nanorings (PNRs) and their aggregated form (peptide nanotubes, PNT) computationally, we carry out molecular dynamics (MD) calculations for cation channeling. The present MD calculations show that cation channeling through PNTs occurs. Furthermore, inter-ring hydrogen bonds (HBs) survive and maintain the tubular form of PNTs during cation channeling. We introduce mobility such that cation channeling can be evaluated quantitatively. As the ionic radius of the cation becomes smaller, the effective relaxation time τ becomes larger. Accordingly, mobilities of 10-2˜10-3[cm2/volt/sec] are calculated. In contrast, when an anion (F-) passes through the PNT, the inter-ring HBs are broken, thus inducing breakdown of the peptide backbone. Consequently, H atoms from the broken HBs surround the channeling anion (F-) and halt its motion.

  20. A collisional radiative model of hydrogen plasmas developed for diagnostic purposes of negative ion sources

    NASA Astrophysics Data System (ADS)

    Iordanova, Snejana; Paunska, Tsvetelina

    2016-02-01

    A collisional radiative model of low-pressure hydrogen plasmas is elaborated and applied in optical emission spectroscopy diagnostics of a single element of a matrix source of negative hydrogen ions. The model accounts for the main processes determining both the population densities of the first ten states of the hydrogen atom and the densities of the positive hydrogen ions H+, H2+, and H3+. In the calculations, the electron density and electron temperature are varied whereas the atomic and molecular temperatures are included as experimentally obtained external parameters. The ratio of the Hα to Hβ line intensities is calculated from the numerical results for the excited state population densities, obtained as a solution of the set of the steady-state rate balance equations. The comparison of measured and theoretically obtained ratios of line intensities yields the values of the electron density and temperature as well as of the degree of dissociation, i.e., of the parameters which have a crucial role for the volume production of the negative ions.

  1. Negative hydrogen ion source for TOKAMAK neutral beam injector (invited)

    NASA Astrophysics Data System (ADS)

    Okumura, Y.; Fujiwara, Y.; Kashiwagi, M.; Kitagawa, T.; Miyamoto, K.; Morishita, T.; Hanada, M.; Takayanagi, T.; Taniguchi, M.; Watanabe, K.

    2000-02-01

    Intense negative ion source producing multimegawatt hydrogen/deuterium negative ion beams has been developed for the neutral beam injector (NBI) in TOKAMAK thermonuclear fusion machines. Negative ions are produced in a cesium seeded multi-cusp plasma generator via volume and surface processes, and accelerated with a multistage electrostatic accelerator. The negative ion source for JT-60U has produced 18.5 A/360 keV (6.7 MW) H- and 14.3 A/380 keV (5.4 MW) D- ion beams at average current densities of 11 mA/cm2 (H-) and 8.5 mA/cm2 (D-). A high energy negative ion source has been developed for the next generation TOKAMAK such as the International Thermonuclear Experimental Reactor (ITER). The source has demonstrated to accelerate negative ions up to 1 MeV, the energy required for ITER. Higher negative ion current density of more than 20 mA/cm2 was obtained in the ITER concept sources. It was confirmed that the consumption rate of cesium is small enough to operate the source for a half year in ITER-NBI without maintenance.

  2. Displacement of the proton in hydrogen-bonded complexes of hydrogen fluoride by beryllium and magnesium ions

    SciTech Connect

    McDowell, Sean A. C.

    2009-05-14

    The displacement of the proton by a beryllium ion and by a magnesium ion from hydrogen-bonded complexes of hydrogen fluoride, of varying hydrogen bond strengths, was investigated theoretically using ab initio methods. Stable metal-containing species were obtained from all of the hydrogen-bonded complexes regardless of the strength of the hydrogen bond. It was found that the beryllium ion was energetically very effective in displacing the proton from hydrogen bonds, whereas the magnesium ion was unable to do so. The high stability of the beryllium-containing complexes is mainly due to the strong electrostatic bonding between the beryllium and fluoride atoms. This work supports the recent finding from a multidisciplinary bioinorganic study that beryllium displaces the proton in many strong hydrogen bonds.

  3. Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions

    SciTech Connect

    Aymar, M.; Dulieu, O.; Guerout, R.

    2011-08-14

    The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold lithium or rubidium atom and a strontium ion are discussed, as well as the formation of stable molecular ions.

  4. Mean molecular weight and hydrogen abundance of Titan's atmosphere

    NASA Technical Reports Server (NTRS)

    Samuelson, R. E.; Hanel, R. A.; Kunde, V. G.; Maguire, W. C.

    1981-01-01

    The 200-600/cm continuum opacity in the troposphere and lower stratosphere of Titan is inferred from thermal emission spectra from the Voyager 1 IR spectrometer (IRIS). The surface temperature and mean molecular weight are between 94 and 97 K and between 28.3 and 29.2 AMU, respectively. The mole fraction of molecular hydrogen is 0.002 + or - 0.001, which is equivalent to an abundance of approximately 0.2 + or - 0.1 km amagat.

  5. Molecular hydrogen in the cosmic recombination epoch

    SciTech Connect

    Alizadeh, Esfandiar; Hirata, Christopher M.

    2011-10-15

    The advent of precise measurements of the CMB anisotropies has motivated correspondingly precise calculations of the cosmic recombination history. Cosmic recombination proceeds far out of equilibrium because of a ''bottleneck'' at the n=2 level of hydrogen: atoms can only reach the ground state via slow processes--two-photon decay or Lyman-{alpha} resonance escape. However, even a small primordial abundance of molecules could have a large effect on the interline opacity in the recombination epoch and lead to an additional route for hydrogen recombination. Therefore, this paper computes the abundance of the H{sub 2} molecule during the cosmic recombination epoch. Hydrogen molecules in the ground electronic levels X{sup 1}{Sigma}{sub g}{sup +} can either form from the excited H{sub 2} electronic levels B{sup 1}{Sigma}{sub u}{sup +} and C{sup 1}{Pi}{sub u} or through the charged particles H{sub 2}{sup +}, HeH{sup +}, and H{sup -}. We follow the transitions among all of these species, resolving the rotational and vibrational sublevels. Since the energies of the X{sup 1}{Sigma}{sub g}{sup +}-B{sup 1}{Sigma}{sub u}{sup +} (Lyman band) and X{sup 1}{Sigma}{sub g}{sup +}-C{sup 1}{Pi}{sub u} (Werner band) transitions are near the Lyman-{alpha} energy, the distortion of the CMB spectrum caused by escaped H Lyman-line photons accelerates both the formation and the destruction of H{sub 2} due to this channel relative to the thermal rates. This causes the populations of H{sub 2} molecules in X{sup 1}{Sigma}{sub g}{sup +} energy levels to deviate from their thermal equilibrium abundances. We find that the resulting H{sub 2} abundance is 10{sup -17} at z=1200 and 10{sup -13} at z=800, which is too small to have any significant influence on the recombination history.

  6. Understanding the mechanism of DNA deactivation in ion therapy of cancer cells: hydrogen peroxide action*

    NASA Astrophysics Data System (ADS)

    Piatnytskyi, Dmytro V.; Zdorevskyi, Oleksiy O.; Perepelytsya, Sergiy M.; Volkov, Sergey N.

    2015-11-01

    Changes in the medium of biological cells under ion beam irradiation has been considered as a possible cause of cell function disruption in the living body. The interaction of hydrogen peroxide, a long-lived molecular product of water radiolysis, with active sites of DNA macromolecule was studied, and the formation of stable DNA-peroxide complexes was considered. The phosphate groups of the macromolecule backbone were picked out among the atomic groups of DNA double helix as a probable target for interaction with hydrogen peroxide molecules. Complexes consisting of combinations including: the DNA phosphate group, H2O2 and H2O molecules, and Na+ counterion, were considered. The counterions have been taken into consideration insofar as under the natural conditions they neutralise DNA sugar-phosphate backbone. The energy of the complexes have been determined by considering the electrostatic and the Van der Waals interactions within the framework of atom-atom potential functions. As a result, the stability of various configurations of molecular complexes was estimated. It was shown that DNA phosphate groups and counterions can form stable complexes with hydrogen peroxide molecules, which are as stable as the complexes with water molecules. It has been demonstrated that the formation of stable complexes of H2O2-Na+-PO4- may be detected experimentally by observing specific vibrations in the low-frequency Raman spectra. The interaction of H2O2 molecule with phosphate group of the double helix backbone can disrupt DNA biological function and induce the deactivation of the cell genetic apparatus. Thus, the production of hydrogen peroxide molecules in the nucleus of living cells can be considered as an additional mechanism by which high-energy ion beams destroy tumour cells during ion beam therapy. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene

  7. Molecular processes in astrophysics: Calculations of hydrogen + hydrogen gas excitation, de-excitation, and cooling

    NASA Astrophysics Data System (ADS)

    Kelley, Matthew Thomas

    The implications of H+H2 cooling in astrophysics is important to several applications. One of the most significant and pure applications is its role in cooling in the early universe. Other applications would include molecular dynamics in nebulae and their collapse into stars and astrophysical shocks. Shortly after the big bang, the universe was a hot primordial gas of photons, electrons, and nuclei among other ingredients. By far the most dominant nuclei in the early universe was hydrogen. In fact, in the early universe the matter density was 90 percent hydrogen and only 10 percent helium with small amounts of lithium and deuterium. In order for structure to form in the universe, this primordial gas must form atoms and cool. One of the significant cooling mechanisms is the collision of neutral atomic hydrogen with a neutral diatomic hydrogen molecule. This work performs calculations to determine collisional cooling rates of hydrogen using two potential surfaces.

  8. Ion Pairs or Neutral Molecule Adducts? Cooperativity in Hydrogen Bonding

    ERIC Educational Resources Information Center

    DeKock, Roger L.; Schipper, Laura A.; Dykhouse, Stephanie C.; Heeringa, Lee P.; Brandsen, Benjamin M.

    2009-01-01

    We performed theoretical studies on the systems NH[subscript 3] times HF times mH[subscript 2]O, NH[subscript 3] times HCl times mH[subscript 2]O, with m = 0, 1, 2, and 6. The molecules with m = 0 form hydrogen-bonded adducts with little tendency to form an ion-pair structure. The molecule NH[subscript 3] times HCl times H[subscript 2]O cannot be…

  9. Shocked Molecular Hydrogen in Herbig-Haro Objects and Jets

    NASA Technical Reports Server (NTRS)

    Schultz, A.S.B.; Rank, D.; Temi, P.; Harker, D.

    1995-01-01

    We present near-IR array images of the shocked molecular hydrogen in Herbig-Haro objects and jets from YSOs. These observations, in combination with optical and EEL observations of atomic emission, serve as probes of the shock conditions within the objects.

  10. DISCOVERY OF MOLECULAR HYDROGEN IN WHITE DWARF ATMOSPHERES

    SciTech Connect

    Xu, S.; Jura, M.; Klein, B.; Zuckerman, B.; Koester, D. E-mail: jura@astro.ucla.edu E-mail: ben@astro.ucla.edu

    2013-04-01

    With the Cosmic Origins Spectrograph on board the Hubble Space Telescope, we have detected molecular hydrogen in the atmospheres of three white dwarfs with effective temperatures below 14,000 K, G29-38, GD 133, and GD 31. This discovery provides new independent constraints on the stellar temperature and surface gravity of white dwarfs.

  11. Discovery of Molecular Hydrogen in White Dwarf Atmospheres

    NASA Astrophysics Data System (ADS)

    Xu, S.; Jura, M.; Koester, D.; Klein, B.; Zuckerman, B.

    2013-04-01

    With the Cosmic Origins Spectrograph on board the Hubble Space Telescope, we have detected molecular hydrogen in the atmospheres of three white dwarfs with effective temperatures below 14,000 K, G29-38, GD 133, and GD 31. This discovery provides new independent constraints on the stellar temperature and surface gravity of white dwarfs.

  12. Hybrid molecular ions emitted from CO-NH3 ice bombarded by fission fragments

    NASA Astrophysics Data System (ADS)

    Martinez, R.; Ponciano, C. R.; Farenzena, L. S.; Iza, P.; Homem, M. G. Pe; Naves de Brito, A.; da Silveira, E. F.; Wien, K.

    2007-05-01

    CO-NH3 ice at 25 K is bombarded by 65 MeV fission fragments and the emitted secondary ions are analyzed by time-of-flight mass spectrometry. The yields of the specific ion species (those formed only from CO or from NH3 molecules) and of the hybrid ion species (formed from both CO and NH3 molecules) are determined as a function of the ice temperature. The time-temperature dependence of desorption yields has been used for secondary ion identification because its behavior characterizes the ion's origin around the sublimation temperature of CO ice (~30 K). The mass spectrum of positive ions measured before CO sublimation is decomposed into three spectra corresponding to CO specific ions, NH3 specific ions and hybrid molecular ions, respectively. The observed spectrum after CO sublimation is very similar to that of a pure NH3 specific spectrum. The total yield of all positive hybrid molecular ions over 600 u mass range is found to be about 2 ions/impact: 20% of this is attributed to N and NH3 containing ions and 80% are ions having the CnOmHl+ structure. The ions Cnions is about 20 times lower than that of positive ions, the most abundant species being the cyanide ion CN-. Observation of cluster ions based on (HCN)n indicates the formation of hydrogen cyanide.

  13. Silane plus molecular hydrogen as a possible pathway to metallic hydrogen

    PubMed Central

    Yao, Yansun; Klug, Dennis D.

    2010-01-01

    The high-pressure behavior of silane, SiH4, plus molecular hydrogen was investigated using a structural search method and ab initio molecular dynamics to predict the structures and examine the physical origin of the pressure-induced drop in hydrogen intramolecular vibrational (vibron) frequencies. A structural distortion is predicted at 15 GPa from a slightly strained fcc cell to a rhombohedral cell that involves a small volume change. The predicted equation of state and the pressure-induced drop in the hydrogen vibron frequencies reproduces well the experimental data (Strobel TA, Somayazulu M, Hemley RJ (2009) Phys Rev Lett 103:065701). The bond weakening in H2 is induced by intermolecular interactions between the H2 and SiH4 molecules. A significant feature of the high-pressure structures of SiH4(H2)2 is the dynamical behavior of the H2 molecules. It is found that H2 molecules are rotating in this pressure range whereas the SiH4 molecules remain rigid. The detailed nature of the interactions of molecular hydrogen with SiH4 in SiH4(H2)2 is therefore strongly influenced by the dynamical behavior of the H2 molecules in the high-pressure structure. The phase with the calculated structure is predicted to become metallic near 120 GPa, which is significantly lower than the currently suggested pressure for metallization of bulk molecular hydrogen. PMID:21078957

  14. Microsecond pulsed hydrogen/deuterium exchange of electrosprayed ubiquitin ions stored in a linear ion trap.

    PubMed

    Rajabi, Khadijeh

    2015-02-01

    A pulse of D2O vapour on the order of microseconds is allowed to react with the +6 to +9 charge states of ubiquitin confined in a linear ion trap (LIT). Two envelopes of peaks are detected for the ions of ubiquitin, corresponding to the ions that exchange more quickly and more slowly. The deuterium uptake of the protonated sites on ubiquitin ions accounts for the ion population with the fast exchange. The hydrogen/deuterium exchange (HDX) kinetics of ubiquitin ions trapped in the LIT for 200 ms showed comparable structural transitions to those trapped for 300 ms. When ions are trapped for longer, i.e. up to 2000 ms, mainly the slow exchanging ion population is detected. In all experiments the +7 ions exchange the most, suggesting a short distance between the surface protonated sites and nearby charged sites, and concomitantly high accessibility of surface protonated sites towards D2O. The +6 ions are more compact than the +7 ions but have one fewer protonated site, therefore fewer surface availabilities for D2O attack. The data suggest that the +6 ions keep most of their solution-phase contacts intact while the hydrophobic core is slightly interrupted in the +7 ions, possibly due to the exposure of charged His68 that is normally buried in the hydrophobic pocket. The +8 and +9 ions have more protonated sites but are less compact than the +7 ions because of Coulombic repulsion, resulting in a larger distance between the protonated sites and the basic sites. The data indicate that the HDX mechanism of ions with the slower exchange corresponding to the second envelope of peaks is primarily governed via a relay mechanism. The results suggest that the pulsed HDX MS method is sampling a population of ubiquitin ions with a similar backbone fold to the solution. PMID:25553956

  15. First principles molecular dynamics study of filled ice hydrogen hydrate.

    PubMed

    Zhang, Jingyun; Kuo, Jer-Lai; Iitaka, Toshiaki

    2012-08-28

    We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C(2) by using first principles molecular dynamics simulation. It was found that the experimentally reported "cubic" structure is unstable at low temperature and/or high pressure: The "cubic" structure reflects the symmetry at high (room) temperature where the hydrogen bond network is disordered and the hydrogen molecules are orientationally disordered due to thermal rotation. In this sense, the "cubic" symmetry would definitely be lowered at low temperature where the hydrogen bond network and the hydrogen molecules are expected to be ordered. At room temperature and below 30 GPa, it is the thermal effects that play an essential role in stabilizing the structure in "cubic" symmetry. Above 60 GPa, the hydrogen bonds in the framework would be symmetrized and the hydrogen bond order-disorder transition would disappear. These results also suggest the phase behavior of other filled-ice hydrates. In the case of rare gas hydrate, there would be no guest molecules' rotation-nonrotation transition since the guest molecules keep their spherical symmetry at any temperature. On the contrary methane hydrate MH-III would show complex transitions due to the lower symmetry of the guest molecule. These results would encourage further experimental studies, especially nuclear magnetic resonance spectroscopy and neutron scattering, on the phases of filled-ice hydrates at high pressures and/or low temperatures. PMID:22938248

  16. First principles molecular dynamics study of filled ice hydrogen hydrate

    NASA Astrophysics Data System (ADS)

    Zhang, Jingyun; Kuo, Jer-Lai; Iitaka, Toshiaki

    2012-08-01

    We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported "cubic" structure is unstable at low temperature and/or high pressure: The "cubic" structure reflects the symmetry at high (room) temperature where the hydrogen bond network is disordered and the hydrogen molecules are orientationally disordered due to thermal rotation. In this sense, the "cubic" symmetry would definitely be lowered at low temperature where the hydrogen bond network and the hydrogen molecules are expected to be ordered. At room temperature and below 30 GPa, it is the thermal effects that play an essential role in stabilizing the structure in "cubic" symmetry. Above 60 GPa, the hydrogen bonds in the framework would be symmetrized and the hydrogen bond order-disorder transition would disappear. These results also suggest the phase behavior of other filled-ice hydrates. In the case of rare gas hydrate, there would be no guest molecules' rotation-nonrotation transition since the guest molecules keep their spherical symmetry at any temperature. On the contrary methane hydrate MH-III would show complex transitions due to the lower symmetry of the guest molecule. These results would encourage further experimental studies, especially nuclear magnetic resonance spectroscopy and neutron scattering, on the phases of filled-ice hydrates at high pressures and/or low temperatures.

  17. The onset of molecular condensation: hydrogen.

    PubMed

    Morilla, J H; Fernández, J M; Tejeda, G; Montero, S

    2010-10-14

    The very first steps of condensation as studied experimentally in the simplest molecular system (para-H(2)) are reported. The fast time-space evolution of the nascent clusters have been measured using state-of-the-art Raman spectroscopy implemented on cryogenic supersonic jets. The time-dependent onset of condensation is presented in a non-equilibrium pressure-temperature phase diagram. Dimer and trimer formation are found to obey three-body processes whose rates have been determined. PMID:20683514

  18. Nickel-Hydrogen and Lithium Ion Space Batteries

    NASA Technical Reports Server (NTRS)

    Reid, Robert O., II

    2004-01-01

    The tasks of the Electrochemistry Branch of NASA Glenn Research Center are to improve and develop high energy density and rechargeable, life-long batteries. It is with these batteries that people across the globe are able to power their cell phones, laptop computers, and cameras. Here, at NASA Glenn Research Center, the engineers and scientists of the Electrochemistry branch are leading the way in the development of more powerful, long life batteries that can be used to power space shuttles and satellites. As of now, the cutting edge research and development is being done on nickel-hydrogen batteries and lithium ion batteries. Presently, nickel-hydrogen batteries are common types of batteries that are used to power satellites, space stations, and space shuttles, while lithium batteries are mainly used to power smaller appliances such as portable computers and phones. However, the Electrochemistry Branch at NASA Glenn Research Center is focusing more on the development of lithium ion batteries for deep space use. Because of the limitless possibilities, lithium ion batteries can revolutionize the space industry for the better. When compared to nickel-hydrogen batteries, lithium ion batteries possess more advantages than its counterpart. Lithium ion batteries are much smaller than nickel-hydrogen batteries and also put out more power. They are more energy efficient and operate with much more power at a reduced weight than its counterpart. Lithium ion cells are also cheaper to make, possess flexibility that allow for different design modifications. With those statistics in hand, the Electrochemistry Branch of NASA Glenn has decided to shut down its Nickel-Hydrogen testing for lithium ion battery development. Also, the blackout in the summer of 2003 eliminated vital test data, which played a part in shutting down the program. from the nickel-hydrogen batteries and compare it to past data. My other responsibilities include superheating the electrolyte that is used in the

  19. Vibrational Spectroscopy on Trapped Cold Molecular Ions

    NASA Astrophysics Data System (ADS)

    Khanyile, Ncamiso B.; Brown, Kenneth R.

    2014-06-01

    We perform vibrational spectroscopy on the V0←10 overtone of a trapped and sympathetically cooled CaH+ molecular ion using a resonance enhanced two photon dissociation scheme. Our experiments are motivated by theoretical work that proposes comparing the vibrational overtones of CaH^+ with electronic transitions in atoms to detect possible time variation of in the mass ratio of the proton to electron. Due to the nonexistence of experimental data of the transition, we start the search with a broadband femtosecond Ti:Saph laser guided by theoretical calculations. Once the vibrational transition has been identified, we will move to CW lasers to perform rotationally resolved spectroscopy. M. Kajita and Y. Moriwaki, J. Phys. B. At. Mol. Opt.Phys., 42,154022(2009) Private communication

  20. The negative hydrogen Penning ion gauge ion source for KIRAMS-13 cyclotron

    SciTech Connect

    An, D. H.; Jung, I. S.; Kang, J.; Chang, H. S.; Hong, B. H.; Hong, S.; Lee, M. Y.; Kim, Y.; Yang, T. K.; Chai, J. S.

    2008-02-15

    The cold-cathode-type Penning ion gauge (PIG) ion source for the internal ion source of KIRAMS-13 cyclotron has been used for generation of negative hydrogen ions. The dc H-beam current of 650 {mu}A from the PIG ion source with the Dee voltage of 40 kV and arc current of 1.0 A is extrapolated from the measured dc extraction beam currents at the low extraction dc voltages. The output optimization of PIG ion source in the cyclotron has been carried out by using various chimneys with different sizes of the expansion gap between the plasma boundary and the chimney wall. This paper presents the results of the dc H-extraction measurement and the expansion gap experiment.

  1. Negative hydrogen ion beam extracted from a Bernas-type ion source

    SciTech Connect

    Miyamoto, N.; Wada, M.

    2011-09-26

    Negative hydrogen (H{sup -}) ion beam was produced without cesium seeding by a Bernas-type ion source with a coaxial hot cathode. The amount of H{sup -} ion beam current extracted from an original Bernas-type ion source using a hairpin shape filament as a hot cathode was 1 {mu}A with the 0.4 A arc current, while that 300 eV beam energy. In the other hand, H{sup -} ion beam current using the Bernas-type ion source with a coaxial hot cathode reached 4 {mu}A under the same condition. Production efficiency was enhanced by the focused plasma produced by a coaxial hot cathode.

  2. The Behavior of Ion-Implanted Hydrogen in Gallium Nitride

    SciTech Connect

    Myers, S.M.; Headley, T.J.; Hills, C.R.; Han, J.; Petersen, G.A.; Seager, C.H.; Wampler, W.R.

    1999-01-07

    Hydrogen was ion-implanted into wurtzite-phase GaN, and its transport, bound states, and microstructural effects during annealing up to 980 C were investigated by nuclear-reaction profiling, ion-channeling analysis, transmission electron microscopy, and infrared (IR) vibrational spectroscopy. At implanted concentrations 1 at.%, faceted H{sub 2} bubbles formed, enabling identification of energetically preferred surfaces, examination of passivating N-H states on these surfaces, and determination of the diffusivity-solubility product of the H. Additionally, the formation and evolution of point and extended defects arising from implantation and bubble formation were characterized. At implanted H concentrations 0.1 at.%, bubble formation was not observed, and ion-channeling analysis indicated a defect-related H site located within the [0001] channel.

  3. Reflection properties of hydrogen ions at helium irradiated tungsten surfaces

    NASA Astrophysics Data System (ADS)

    Doi, K.; Tawada, Y.; Lee, H. T.; Kato, S.; Tanaka, N.; Sasao, M.; Kisaki, M.; Nishiura, M.; Matsumoto, Y.; Kenmotsu, T.; Wada, M.; Ueda, Y.; Yamaoka, H.

    2016-02-01

    Nanostructured W surfaces prepared by He bombardment exhibit characteristic angular distributions of hydrogen ion reflection upon injection of 1 keV H+ beam. A magnetic momentum analyzer that can move in the vacuum chamber has measured the angular dependence of the intensity and the energy of reflected ions. Broader angular distributions were observed for He-irradiated tungsten samples compared with that of the intrinsic polycrystalline W. Both intensity and energy of reflected ions decreased in the following order: the polycrystalline W, the He-bubble containing W, and the fuzz W. Classical trajectory Monte Carlo simulations based on Atomic Collision in Amorphous Target code suggests that lower atom density near the surface can make the reflection coefficients lower due to increasing number of collisions.

  4. Molecular hydrogen polarization images of OMC-1

    SciTech Connect

    Burton, M.G.; Minchin, N.R.; Hough, J.H.; Aspin, C.; Axon, D.J. California Univ., Irvine Hatfield Polytechnic Joint Astronomy Centre, Hilo, HI Nuffield Radio Astronomy Labs., Jodrell Bank )

    1991-07-01

    An image of the polarization of the shocked H2 v = 1-0 S(1) line emission in the core of OMC-1 has been obtained. Along the molecular outflow of the source, the line is dichroically polarized by a medium of aligned grains located between the earth and the shock fronts. The polarization pattern traces the magnetic field direction, which is parallel to the outflow axis and to the large-scale field direction determined from far-IR continuum measurements. Close to the IR source IRc2, the likely source of the outflow, the aligned vectors twist, indicating that the magnetic field direction changes. Modeling the line ratios of scattered H2 lines in the reflection nebula, it is concluded that the size distribution of grains there is typical of the small grains in the diffuse interstellar medium. By contrast, the scattered continuum radiation from the core region suggests that the grains there are larger than this. 33 refs.

  5. Molecular hydrogen polarization images of OMC-1

    NASA Technical Reports Server (NTRS)

    Burton, Michael G.; Minchin, N. R.; Hough, J. H.; Aspin, C.; Axon, D. J.

    1991-01-01

    An image of the polarization of the shocked H2 v = 1-0 S(1) line emission in the core of OMC-1 has been obtained. Along the molecular outflow of the source, the line is dichroically polarized by a medium of aligned grains located between the earth and the shock fronts. The polarization pattern traces the magnetic field direction, which is parallel to the outflow axis and to the large-scale field direction determined from far-IR continuum measurements. Close to the IR source IRc2, the likely source of the outflow, the aligned vectors twist, indicating that the magnetic field direction changes. Modeling the line ratios of scattered H2 lines in the reflection nebula, it is concluded that the size distribution of grains there is typical of the small grains in the diffuse interstellar medium. By contrast, the scattered continuum radiation from the core region suggests that the grains there are larger than this.

  6. Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas

    NASA Astrophysics Data System (ADS)

    Diaz-Valdes, J.; Gutierrez, F. A.; Matamala, A. R.; Denton, C. D.; Vargas, P.; Valdes, J. E.

    2007-01-01

    In this work we have calculated the ground state energy of the hydrogen molecule, H2+, immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au <1 0 0> with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35 a.u. from the first atomic layer of the solid.

  7. Molecular absorption cryogenic cooler for liquid hydrogen propulsion systems

    NASA Technical Reports Server (NTRS)

    Klein, G. A.; Jones, J. A.

    1982-01-01

    A light weight, long life molecular absorption cryogenic cooler (MACC) system is described which can use low temperature waste heat to provide cooling for liquid hydrogen propellant tanks for interplanetary spacecraft. Detailed tradeoff studies were made to evaluate the refrigeration system component interactions in order to minimize the mass of the spacecraft cooler system. Based on this analysis a refrigerator system mass of 31 kg is required to provide the .48 watts of cooling required by a 2.3 meter diameter liquid hydrogen tank.

  8. Rotational relaxation of molecular hydrogen at moderate temperatures

    NASA Technical Reports Server (NTRS)

    Sharma, S. P.

    1994-01-01

    Using a coupled rotation-vibration-dissociation model the rotational relaxation times for molecular hydrogen as a function of final temperature (500-5000 K), in a hypothetical scenario of sudden compression, are computed. The theoretical model is based on a master equation solver. The bound-bound and bound-free transition rates have been computed using a quasiclassical trajectory method. A review of the available experimental data on the rotational relaxation of hydrogen is presented, with a critical overview of the method of measurements and data reduction, including the sources of errors. These experimental data are then compared with the computed results.

  9. Negative hydrogen ion beam extraction from an AC heated cathode driven Bernas-type ion source

    SciTech Connect

    Okano, Y.; Miyamoto, N.; Kasuya, T.; Wada, M.

    2015-04-08

    A plasma grid structure was installed to a Bernas-type ion source used for ion implantation equipment. A negative hydrogen (H{sup −}) ion beam was extracted by an AC driven ion source by adjusting the bias to the plasma grid. The extracted electron current was reduced by positively biasing the plasma grid, while an optimum plasma grid bias voltage for negative ion beam extraction was found to be positive 3 V with respect to the arc chamber. Source operations with AC cathode heating show extraction characteristics almost identical to that with DC cathode heating, except a minute increase in H{sup −} current at higher frequency of cathode heating current.

  10. Electrical shielding box measurement of the negative hydrogen beam from Penning ion gauge ion source

    SciTech Connect

    Wang, T.; Yang, Z.; Dong, P.; Long, J. D.; He, X. Z.; Zhang, K. Z.; Zhang, L. W.; Wang, X.

    2012-06-15

    The cold-cathode Penning ion gauge (PIG) type ion source has been used for generation of negative hydrogen (H{sup -}) ions as the internal ion source of a compact cyclotron. A novel method called electrical shielding box dc beam measurement is described in this paper, and the beam intensity was measured under dc extraction inside an electrical shielding box. The results of the trajectory simulation and dc H{sup -} beam extraction measurement were presented. The effect of gas flow rate, magnetic field strength, arc current, and extraction voltage were also discussed. In conclusion, the dc H{sup -} beam current of about 4 mA from the PIG ion source with the puller voltage of 40 kV and arc current of 1.31 A was extrapolated from the measurement at low extraction dc voltages.

  11. Electrical shielding box measurement of the negative hydrogen beam from Penning ion gauge ion source

    NASA Astrophysics Data System (ADS)

    Wang, T.; Yang, Z.; Dong, P.; long, J. D.; He, X. Z.; Wang, X.; Zhang, K. Z.; Zhang, L. W.

    2012-06-01

    The cold-cathode Penning ion gauge (PIG) type ion source has been used for generation of negative hydrogen (H-) ions as the internal ion source of a compact cyclotron. A novel method called electrical shielding box dc beam measurement is described in this paper, and the beam intensity was measured under dc extraction inside an electrical shielding box. The results of the trajectory simulation and dc H- beam extraction measurement were presented. The effect of gas flow rate, magnetic field strength, arc current, and extraction voltage were also discussed. In conclusion, the dc H- beam current of about 4 mA from the PIG ion source with the puller voltage of 40 kV and arc current of 1.31 A was extrapolated from the measurement at low extraction dc voltages.

  12. Negative hydrogen ion production in a helicon plasma source

    SciTech Connect

    Santoso, J. Corr, C. S.; Manoharan, R.; O'Byrne, S.

    2015-09-15

    In order to develop very high energy (>1 MeV) neutral beam injection systems for applications, such as plasma heating in fusion devices, it is necessary first to develop high throughput negative ion sources. For the ITER reference source, this will be realised using caesiated inductively coupled plasma devices, containing either hydrogen or deuterium discharges, operated with high rf input powers (up to 90 kW per driver). It has been suggested that due to their high power coupling efficiency, helicon devices may be able to reduce power requirements and potentially obviate the need for caesiation due to the high plasma densities achievable. Here, we present measurements of negative ion densities in a hydrogen discharge produced by a helicon device, with externally applied DC magnetic fields ranging from 0 to 8.5 mT at 5 and 10 mTorr fill pressures. These measurements were taken in the magnetised plasma interaction experiment at the Australian National University and were performed using the probe-based laser photodetachment technique, modified for the use in the afterglow of the plasma discharge. A peak in the electron density is observed at ∼3 mT and is correlated with changes in the rf power transfer efficiency. With increasing magnetic field, an increase in the negative ion fraction from 0.04 to 0.10 and negative ion densities from 8 × 10{sup 14 }m{sup −3} to 7 × 10{sup 15 }m{sup −3} is observed. It is also shown that the negative ion densities can be increased by a factor of 8 with the application of an external DC magnetic field.

  13. A pseudo-state sensitivity study on hydrogenic ions

    NASA Astrophysics Data System (ADS)

    Ballance, C. P.; Badnell, N. R.; Smyth, E. S.

    2003-09-01

    An electron-impact excitation study of light hydrogenic ions has been carried out to quantify the effects of coupling to high bound/continuum states utilizing the R-matrix with pseudo-states method. As the ionization stage increases, the neglect of loss of flux into high-lying excitation/ionization channels impacts less upon excitation between the bound terms explicitly included within our close coupling expansion. C5+ is used as our benchmark study. The differences in Maxwell averaged collision strengths between a standard R-matrix calculation and those of a similar pseudo-state model across a range of temperatures shall be our criteria for judging differences. We carried out calculations for He+, Li2+, Be3+, B4+, C5+, O7+ and Ne9+ so as to provide excitation data amongst terms up to n = 5. Pseudo-state calculations were carried out for the first five ions, following a similar model to earlier neutral hydrogen work, whilst non-pseudo-state calculations sufficed for the remaining two ions. The results of these seven calculations will enhance existing excitation data sets for use in the modelling of controlled nuclear fusion plasma experiments.

  14. Note: High density pulsed molecular beam for cold ion chemistry

    SciTech Connect

    Kokish, M. G.; Rajagopal, V.; Marler, J. P.; Odom, B. C.

    2014-08-15

    A recent expansion of cold and ultracold molecule applications has led to renewed focus on molecular species preparation under ultrahigh vacuum conditions. Meanwhile, molecular beams have been used to study gas phase chemical reactions for decades. In this paper, we describe an apparatus that uses pulsed molecular beam technology to achieve high local gas densities, leading to faster reaction rates with cold trapped ions. We characterize the beam's spatial profile using the trapped ions themselves. This apparatus could be used for preparation of molecular species by reactions requiring excitation of trapped ion precursors to states with short lifetimes or for obtaining a high reaction rate with minimal increase of background chamber pressure.

  15. Molecular Hydrogen Line Emission from Photodissociation Regions

    NASA Astrophysics Data System (ADS)

    Chrysostomou, Antonio

    1993-01-01

    The work presented in this thesis is dedicated to the study of the physical properties of photodissociation regions (PDRs), the surface layers of molecular clouds which are irradiated by ultraviolet radiation. The structure of PDRs is investigated with the development of an anlytical model which incorporates the essential heating and cooling mechanisms in a PDR. The main parameters in the model are the density and the incident ulttraviolet radiation field (G0) impinging on the surface which dissociates the molecules in the PDR. It is demonstrated that when the ratio (n / G0) is high (> 100 cm-3) the attenuation of ultraviolet photons is dominated by H2 self shielding, which brings the Hi/H2 transition zone close to the surface of the cloud (Av < 1). When the ratio is of order unity then the attenuation of ultraviolet photons is dominated by dust grains in the PDR. In this case, the Hi / H2 transition zone occurs at a depth of Av ~2-3. Images of the PDR in the northern bar of M17 show that there is a spatial coincidence, accurate to ~1 arcsec, of the H2 and 3.28 micron emission regions (the 3.28 micron emission being a tracer of the hot edge of the PDR delineated by the Hii / Hi transition) placing a lower limit to the density in the clumps of 105 cm-3. This coincidence is also observed in other PDR sources (eg. NGC 2023) and can be readily explained if the sources are clumpy. It is not clear in the northern bar of M17, where G0 ~104, whether shielding by dust or H2 molecules is dominated the attenuation of ultraviolet photons. A uniform, high density PDR model is sufficient to reproduce the observed H2 line intensity, however the images clearly reveal structures at the 2 arcsec level suggesting that a clumpy model is a realistic solution. Long slit K band spectroscopy measurements were taken in the northern bar of M17, where up to 16 H2 lines were identified. Analysis of the data suggests that the emission can only be explained if the H2 molecules are being excited

  16. Molecular hydrogen formation by excited atom radiative association

    NASA Technical Reports Server (NTRS)

    Latter, William B.; Black, John H.

    1991-01-01

    The results from a semiclassical calculation of the thermal rate coefficient for the radiative association process H(n = 2) + H(n = 1) - H2 + hv are presented (n is the principal quantum number of the separated hydrogen atoms). The relative importance of this reaction in various environments is briefly discussed. Models of the early universe around the epoch of recombination and protostellar winds have been calculated which include the excited atom process. Not surprisingly, it is shown that the excited atom process will not be important in the general interstellar medium, except possibly in environments where the amount of Ly-alpha photon trapping is large. Examples may be the material surrounding quasars, active galactic nuclei, and bright H II regions. The most likely application of this process might be within rapidly evolving systems where a large transient n = 2 population of neutral hydrogen could result in a burst of molecular hydrogen formation.

  17. Molecular dynamics simulations of hydrogen diffusion in aluminum

    DOE PAGESBeta

    Zhou, X. W.; El Gabaly, F.; Stavila, V.; Allendorf, M. D.

    2016-03-23

    In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear howmore » they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.« less

  18. Shocked molecular hydrogen in the bipolar outflow NGC 2071

    NASA Technical Reports Server (NTRS)

    Burton, Michael G.; Geballe, T. R.; Brand, P. W. J. L.

    1989-01-01

    Maps of the emission from the v = 1-0 S(1) line of molecular hydrogen in the bipolar outflow of NGC 2071 are presented. The line emission is shown to peak at six positions distributed irregularly along two lobes which are parallel to, but offset about 20 arcsec from, the lobes of the high-velocity CO-line emission. The energetics and composition of the high-velocity gas support a model in which the driving agent is a bipolar atomic wind which arises from the vicinity of the central IR sources and shocks the surrounding molecular cloud, evacuating a cavity within it.

  19. Measurement of the negative hydrogen ions temperature by using an omegatron mass analyzer in the sheet plasma

    NASA Astrophysics Data System (ADS)

    Takimoto, Toshikio; Iijima, Takaaki; Tanaka, Yuta; Hase, Takuya; Tonegawa, Akira; Sato, Kohnosuke; Kawamura, Kazutaka

    2015-09-01

    The production mechanisms of negative ions in hydrogen plasma are not easily understood because of the complex phenomena of atomic and molecular reactions. A mainstream measurement of H- is a laser photodetachment technique. We had measured negative ions using a laser photodetachment technique. Consequently, under a secondary hydrogen gas supply entering into the plasma, the H- is distributed in the periphery of the sheet plasma. In addition, it has been reported that the negative hydrogen ions transport velocity evaluated by the relaxation time of optically released electron current. Nevertheless, this technique a laser photodetachment cannot be used as a mass analyzer. In this paper, we have measured the temperature of the negative hydrogen ions TH- by using an omegatron mass analyzer in the sheet plasma. The TH- is determined by measuring the collection ion currents IH- as a function of the ion repeller voltage VG2 by using an omegatron mass analyzer. From the fitting an exponential region of the measured I-V characteristics curve, TH- is around 1.40 eV at the gas pressure of 0.23 Pa in the periphery region of the sheet plasma.

  20. Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 3. Estimating Surface Area Exposure by Deuterium Uptake.

    PubMed

    Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Donohoe, Gregory C; Valentine, Stephen J

    2016-03-01

    Gas-phase hydrogen deuterium exchange (HDX), collision cross section (CCS) measurement, and molecular dynamics simulation (MDS) techniques were utilized to develop and compare three methods for estimating the relative surface area exposure of separate peptide chains within bovine insulin ions. Electrosprayed [M - 3H](3-) and [M - 5H](5-) insulin ions produced a single conformer type with respective collision cross sections of 528 ± 5 Å(2) and 808 ± 2 Å(2). [M - 4H](4-) ions were comprised of more compact (Ω = 676 ± 3 Å(2)) and diffuse (i.e., more elongated, Ω = 779 ± 3 Å(2)) ion conformer types. Ions were subjected to HDX in the drift tube using D2O as the reagent gas. Collision-induced dissociation was used to fragment mobility-selected, isotopically labeled [M - 4H](4-) and [M - 5H](5-) ions into the protein subchains. Deuterium uptake levels of each chain can be explained by limited inter-chain isotopic scrambling upon collisional activation. Using nominal ion structures from MDS and a hydrogen accessibility model, the deuterium uptake for each chain was correlated to its exposed surface area. In separate experiments, the per-residue deuterium content for the protonated and deprotonated ions of the synthetic peptide KKDDDDDIIKIIK were compared. The differences in deuterium content indicated the regional HDX accessibility for cations versus anions. Using ions of similar conformational type, this comparison highlights the complementary nature of HDX data obtained from positive- and negative-ion analysis. PMID:26620531

  1. Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 3. Estimating Surface Area Exposure by Deuterium Uptake

    NASA Astrophysics Data System (ADS)

    Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Donohoe, Gregory C.; Valentine, Stephen J.

    2016-03-01

    Gas-phase hydrogen deuterium exchange (HDX), collision cross section (CCS) measurement, and molecular dynamics simulation (MDS) techniques were utilized to develop and compare three methods for estimating the relative surface area exposure of separate peptide chains within bovine insulin ions. Electrosprayed [M - 3H]3- and [M - 5H]5- insulin ions produced a single conformer type with respective collision cross sections of 528 ± 5 Å2 and 808 ± 2 Å2. [M - 4H]4- ions were comprised of more compact (Ω = 676 ± 3 Å2) and diffuse (i.e., more elongated, Ω = 779 ± 3 Å2) ion conformer types. Ions were subjected to HDX in the drift tube using D2O as the reagent gas. Collision-induced dissociation was used to fragment mobility-selected, isotopically labeled [M - 4H]4- and [M - 5H]5- ions into the protein subchains. Deuterium uptake levels of each chain can be explained by limited inter-chain isotopic scrambling upon collisional activation. Using nominal ion structures from MDS and a hydrogen accessibility model, the deuterium uptake for each chain was correlated to its exposed surface area. In separate experiments, the per-residue deuterium content for the protonated and deprotonated ions of the synthetic peptide KKDDDDDIIKIIK were compared. The differences in deuterium content indicated the regional HDX accessibility for cations versus anions. Using ions of similar conformational type, this comparison highlights the complementary nature of HDX data obtained from positive- and negative-ion analysis.

  2. ECC study in positron impact ionization in molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Campeanu, R. I.; Zohouri Haghian, N.

    2012-12-01

    The electron capture to the continuum phenomenon in positron impact ionization of molecular hydrogen is studied with the distorted wave Born approximation. Our theoretical model produces results which are in better agreement with the experiment than the more elaborate models of [J. Fiol, V.D. Rodriguez, R.O. Barrachina, J. Phys. B: At. Mol. Opt. Phys. 34, 933 (2001)] and [A. Benedek, R.I. Campeanu, J. Phys. B: At. Mol. Opt. Phys. 40, 1589 (2007)] previously employed in this study.

  3. Evaluation of an Accelerated ELDRS Test Using Molecular Hydrogen

    NASA Technical Reports Server (NTRS)

    Pease, Ronald L.; Adell, Philippe C.; Rax, Bernard; McClure, Steven; Barnaby, Hugh J.; Kruckmeyer, Kirby; Triggs, B.

    2011-01-01

    An accelerated total ionizing dose (TID) hardness assurance test for enhanced low dose rate sensitive (ELDRS) bipolar linear circuits, using high dose rate tests on parts that have been exposed to molecular hydrogen, has been proposed and demonstrated on several ELDRS part types. In this study several radiation-hardened "ELDRS-free" part types have been tested using this same approach to see if the test is overly conservative.

  4. Optical model analyses of heavy ion fragmentation in hydrogen targets

    NASA Technical Reports Server (NTRS)

    Townsend, Lawrence W.

    1994-01-01

    Quantum-mechanical optical-model methods for calculating cross sections for the fragmentation of high-energy heavy ions by hydrogen targets are presented. The cross sections are calculated with a knockout-ablation collision formalism which has no arbitrary fitting parameters. Predictions of elemental production cross sections from the fragmentation of 1.2A Ge(V(La-139) nuclei and of isotope production cross sections from the fragmentation of 400A MeV(S-32) nuclei are in good agreement with recently reported experimental measurements.

  5. Dissociative recombination of molecular ions with electrons

    NASA Technical Reports Server (NTRS)

    Johnsen, Rainer

    1990-01-01

    An overview is presented for the present state of the art of laboratory measurements of the dissociative recombination of molecular ions with electrons. Most work has focussed on obtaining rates and their temperature dependence, as these are of primary interest for model calculations of ionospheres. A comparison of data obtained using the microwave afterglow method, the flowing afterglow technique, and the merged beam technique shows that generally the agreement is quite good, but there are some serious discrepancies, especially in the case of H(3+) recombination, that need to be resolved. Results of some earlier experimental work need to be reexamined in the light of more recent developments. Such cases are pointed out and a compilation of rate coefficients that have withstood scrutiny is presented. Recent advances in experimental methods, such as the use of laser-in-duced fluorescence, make it possible to identify some neutral products of dissociative recombination. What has been done so far and what results one might expect from future work are briefly reviewed.

  6. REDUCTION OF INORGANIC COMPOUNDS WITH MOLECULAR HYDROGEN BY MICROCOCCUS LACTILYTICUS I.

    PubMed Central

    Woolfolk, C. A.; Whiteley, H. R.

    1962-01-01

    Woolfolk, C. A. (University of Washington, Seattle) and H. R. Whiteley. Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. I. Stoichiometry with compounds of arsenic, selenium, tellurium, transition and other elements. J. Bacteriol. 84:647–658. 1962.—Extracts of Micrococcus lactilyticus (Veillonella alcalescens) oxidize molecular hydrogen at the expense of certain compounds of arsenic, bismuth, selenium, tellurium, lead, thallium, vanadium, manganese, iron, copper, molybdenum, tungsten, osmium, ruthenium, gold, silver, and uranium, as well as molecular oxygen. Chemical and manometric data indicate that the following reductions are essentially quantitative: arsenate to arsenite, pentavalent and trivalent bismuth to the free element, selenite via elemental selenium to selenide, tellurate and tellurite to tellurium, lead dioxide and manganese dioxide to the divalent state, ferric to ferrous iron, osmium tetroxide to osmate ion, osmium dioxide and trivalent osmium to the metal, uranyl uranium to the tetravalent state, vanadate to the level of vanadyl, and polymolybdate ions to molybdenum blues with an average valence for molybdenum of +5. The results of a study of certain other hydrogenase-containing bacteria with respect to their ability to carry out some of the same reactions are also presented. PMID:14001842

  7. Melting of Dense Hydrogen during Heavy Ion Beam-Driven Compression

    SciTech Connect

    Grinenko, A; Gericke, D O; Vorberger, J; Glenzer, S H

    2009-03-02

    Until now the thermodynamic and structural properties of hydrogen continue to be understood unsatisfactory. A number of complex high pressure phases at relatively low temperatures has been confirmed [1]. However, conclusive answers on the existence of a plasma phase transition, the dissociation of hydrogen molecules at high densities, the metallization in the solid, and the melting line for pressures above 70GPa are still missing. A particularly interesting behavior has been predicted for the melting line at high pressures where it has a maximum and its slope changes sign [2]. In Ref. [3], we have shown that these states can be created using cylindrical compression driven by heavy ion beams. Employing ab initio simulations [4] and experimental data, a new wide range equation of state for hydrogen was constructed [3]. This new hydrogen EOS combined with hydrodynamic simulations is then used to describe the compression of hydrogen in LAPLAS targets [5] driven by heavy ion beams to be generated at the FAIR. The results shown in Fig. 1 indicate that the melting line up to its maximum as well as the transition from molecular fluids to fully ionized plasmas can be tested. By carefully tuning the number of particles in the beam, the compression can be adjusted to yield states at the solid-liquid phase transition (compare panels (a) and (b) in Fig. 1). This allows one to test the shape of the melting line beyond its maximum. It was demonstrated [3] that x-ray scattering [6] can be used to distinguish between the molecular solid and liquid phases as well as the metallic states. Hydrodynamic simulations have also highlighted the importance of temperature diagnostics, as it is more sensitive to the EOS than the density based diagnostic methods. Different materials have been considered as absorber. Although lead might seem to be the natural choice, the simulations show that aluminium is also a feasible option if slightly less compression is sufficient. Moreover, aluminium

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

    SciTech Connect

    Racz, R.; Biri, S.; Juhasz, Z.; Sulik, B.

    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.

  9. Molecular Ion Beam Transportation for Low Energy Ion Implantation

    SciTech Connect

    Kulevoy, T. V.; Kropachev, G. N.; Seleznev, D. N.; Yakushin, P. E.; Kuibeda, R. P.; Kozlov, A. V.; Koshelev, V. A.; Hershcovitch, A.; Johnson, B. M.; Gushenets, V. I.; Oks, E. M.; Polozov, S. M.; Poole, H. J.

    2011-01-07

    A joint research and development of steady state intense boron ion sources for 100's of electron-volt ion implanters has been in progress for the past five years. Current density limitation associated with extracting and transporting low energy ion beams result in lower beam currents that in turn adversely affects the process throughput. The transport channel with electrostatic lenses for decaborane (B{sub 10}H{sub 14}) and carborane (C{sub 2}B{sub 10}H{sub 12}) ion beams transportation was developed and investigated. The significant increase of ion beam intensity at the beam transport channel output is demonstrated. The transport channel simulation, construction and experimental results of ion beam transportation are presented.

  10. Local structure and molecular motions in imidazolium hydrogen malonate crystal as studied by 2H and 13C NMR

    NASA Astrophysics Data System (ADS)

    Mizuno, M.; Chizuwa, M.; Umiyama, T.; Kumagai, Y.; Miyatou, T.; Ohashi, R.; Ida, T.; Tansho, M.; Shimizu, T.

    2015-04-01

    The local structure and molecular motion of the imidazolium hydrogen malonate crystal were investigated using solid-state 2H and 13C NMR. The imidazolium ion undergoes isotropic rotation, which is correlated with a defect in the crystal, as observed by 2H NMR broadline spectra above 263 K. A 180∘ flip of the imidazolium ion in the regular site was observed from 2H NMR quadrupole Carr-Purcell-Meiboom-Gill (QCPMG) spectra. The Grotthuss mechanism was accompanied by a 180∘ flip of the imidazolium ion in regular sites. Moreover, the proton transfer associated with the imidazolium ion of the defective crystal is important for proton conductivity of the imidazolium hydrogen malonate crystal.

  11. Note: Development of ESS Bilbao's proton ion source: Ion Source Hydrogen Positive

    NASA Astrophysics Data System (ADS)

    Miracoli, R.; Feuchtwanger, J.; Arredondo, I.; Belver, D.; Gonzalez, P. J.; Corres, J.; Djekic, S.; Echevarria, P.; Eguiraun, M.; Garmendia, N.; Muguira, L.

    2014-02-01

    The Ion Source Hydrogen positive is a 2.7 GHz off-resonance microwave discharge ion source. It uses four coils to generate an axial magnetic field in the plasma chamber around 0.1 T that exceeds the ECR resonance field. A new magnetic system was designed as a combination of the four coils and soft iron in order to increase the reliability of the source. The description of the simulations of the magnetic field and the comparison with the magnetic measurements are presented. Moreover, results of the initial commissioning of the source for extraction voltage until 50 kV will be reported.

  12. Recent Progress Toward Hydrogen Medicine: Potential of Molecular Hydrogen for Preventive and Therapeutic Applications

    PubMed Central

    Ohta, Shigeo

    2011-01-01

    Persistent oxidative stress is one of the major causes of most lifestyle-related diseases, cancer and the aging process. Acute oxidative stress directly causes serious damage to tissues. Despite the clinical importance of oxidative damage, antioxidants have been of limited therapeutic success. We have proposed that molecular hydrogen (H2) has potential as a “novel” antioxidant in preventive and therapeutic applications [Ohsawa et al., Nat Med. 2007: 13; 688-94]. H2 has a number of advantages as a potential antioxidant: H2 rapidly diffuses into tissues and cells, and it is mild enough neither to disturb metabolic redox reactions nor to affect reactive oxygen species (ROS) that function in cell signaling, thereby, there should be little adverse effects of consuming H2. There are several methods to ingest or consume H2, including inhaling hydrogen gas, drinking H2-dissolved water (hydrogen water), taking a hydrogen bath, injecting H2-dissolved saline (hydrogen saline), dropping hydrogen saline onto the eye, and increasing the production of intestinal H2 by bacteria. Since the publication of the first H2 paper in Nature Medicine in 2007, the biological effects of H2 have been confirmed by the publication of more than 38 diseases, physiological states and clinical tests in leading biological/medical journals, and several groups have started clinical examinations. Moreover, H2 shows not only effects against oxidative stress, but also various anti-inflammatory and anti-allergic effects. H2 regulates various gene expressions and protein-phosphorylations, though the molecular mechanisms underlying the marked effects of very small amounts of H2 remain elusive. PMID:21736547

  13. Recent progress toward hydrogen medicine: potential of molecular hydrogen for preventive and therapeutic applications.

    PubMed

    Ohta, Shigeo

    2011-01-01

    Persistent oxidative stress is one of the major causes of most lifestyle-related diseases, cancer and the aging process. Acute oxidative stress directly causes serious damage to tissues. Despite the clinical importance of oxidative damage, antioxidants have been of limited therapeutic success. We have proposed that molecular hydrogen (H(2)) has potential as a "novel" antioxidant in preventive and therapeutic applications [Ohsawa et al., Nat Med. 2007: 13; 688-94]. H(2) has a number of advantages as a potential antioxidant: H(2) rapidly diffuses into tissues and cells, and it is mild enough neither to disturb metabolic redox reactions nor to affect reactive oxygen species (ROS) that function in cell signaling, thereby, there should be little adverse effects of consuming H(2). There are several methods to ingest or consume H(2), including inhaling hydrogen gas, drinking H(2)-dissolved water (hydrogen water), taking a hydrogen bath, injecting H(2)- dissolved saline (hydrogen saline), dropping hydrogen saline onto the eye, and increasing the production of intestinal H(2) by bacteria. Since the publication of the first H(2) paper in Nature Medicine in 2007, the biological effects of H(2) have been confirmed by the publication of more than 38 diseases, physiological states and clinical tests in leading biological/medical journals, and several groups have started clinical examinations. Moreover, H(2) shows not only effects against oxidative stress, but also various anti-inflammatory and antiallergic effects. H(2) regulates various gene expressions and protein-phosphorylations, though the molecular mechanisms underlying the marked effects of very small amounts of H(2) remain elusive. PMID:21736547

  14. Measurements of Lyman Alpha Radiation from Collisions, 100 EV to 4000EV, of Negative Hydrogen Ions on Various Target Gases and Positive Hydrogen Ions on Xenon

    NASA Astrophysics Data System (ADS)

    Greenland, Glenn Blair

    This study reports measurements of cross sections for the production of Lyman alpha radiation from processes in which an ion is incident on a neutral target gas. Two kinds of processes were measured: the stripping of the extra electron from a negative hydro- gen ion leaving an excited neutral and the capture of an electron by a proton also leaving an excited neutral. In each case, radiation from the 2p state of the neutral hydrogen was detected. The projectile struck the static gas target with a kinetic energy between 100 and 4000 electron volts. The measurements used the ultraviolet absorption properties of molecular oxygen to isolate the Lyman alpha line. Cross sections for emission of Lyman alpha perpendicular to the incident beam were determined. The targets used in the stripping experiments were the atomic gases: helium, neon, argon, krypton and xenon, and the molecular gases: hydrogen, nitrogen and methane. The cross sections are rela- tively flat over the energy range investigated. All are slightly below 10('-16) cm('2) at 1000 eV. Only with the neon target does the cross section fall below 2 x 10('0-17) cm('2) at 100 electron volts. While the data appear to support the modeling of stripping with excitation as a two step process, this modeling may not be valid for excitation above 2p. Only a xenon target was used in the capture experiments. Careful measurements did not substantiate an earlier report of unusual structure('1) in this cross section. ('1)P. J. Martin, Ph.D. Dissertation, Univ. of Nebraska, 1975.

  15. Physics Beyond the Standard Model from Molecular Hydrogen Spectroscopy

    NASA Astrophysics Data System (ADS)

    Ubachs, Wim; Salumbides, Edcel John; Bagdonaite, Julija

    2015-06-01

    The spectrum of molecular hydrogen can be measured in the laboratory to very high precision using advanced laser and molecular beam techniques, as well as frequency-comb based calibration [1,2]. The quantum level structure of this smallest neutral molecule can now be calculated to very high precision, based on a very accurate (10-15 precision) Born-Oppenheimer potential [3] and including subtle non-adiabatic, relativistic and quantum electrodynamic effects [4]. Comparison between theory and experiment yields a test of QED, and in fact of the Standard Model of Physics, since the weak, strong and gravitational forces have a negligible effect. Even fifth forces beyond the Standard Model can be searched for [5]. Astronomical observation of molecular hydrogen spectra, using the largest telescopes on Earth and in space, may reveal possible variations of fundamental constants on a cosmological time scale [6]. A study has been performed at a 'look-back' time of 12.5 billion years [7]. In addition the possible dependence of a fundamental constant on a gravitational field has been investigated from observation of molecular hydrogen in the photospheres of white dwarfs [8]. The latter involves a test of the Einsteins equivalence principle. [1] E.J. Salumbides et al., Phys. Rev. Lett. 107, 143005 (2011). [2] G. Dickenson et al., Phys. Rev. Lett. 110, 193601 (2013). [3] K. Pachucki, Phys. Rev. A82, 032509 (2010). [4] J. Komasa et al., J. Chem. Theory Comp. 7, 3105 (2011). [5] E.J. Salumbides et al., Phys. Rev. D87, 112008 (2013). [6] F. van Weerdenburg et al., Phys. Rev. Lett. 106, 180802 (2011). [7] J. Badonaite et al., Phys. Rev. Lett. 114, 071301 (2015). [8] J. Bagdonaite et al., Phys. Rev. Lett. 113, 123002 (2014).

  16. An ion mobility mass spectrometer for investigating photoisomerization and photodissociation of molecular ions

    SciTech Connect

    Adamson, B. D.; Coughlan, N. J. A.; Markworth, P. B.; Bieske, E. J.; Continetti, R. E.

    2014-12-15

    An ion mobility mass spectrometry apparatus for investigating the photoisomerization and photodissociation of electrosprayed molecular ions in the gas phase is described. The device consists of a drift tube mobility spectrometer, with access for a laser beam that intercepts the drifting ion packet either coaxially or transversely, followed by a quadrupole mass filter. An ion gate halfway along the drift region allows the instrument to be used as a tandem ion mobility spectrometer, enabling mobility selection of ions prior to irradiation, with the photoisomer ions being separated over the second half of the drift tube. The utility of the device is illustrated with photoisomerization and photodissociation action spectra of carbocyanine molecular cations. The mobility resolution of the device for singly charged ions is typically 80 and it has a mass range of 100-440 Da, with the lower limit determined by the drive frequency for the ion funnels, and the upper limit by the quadrupole mass filter.

  17. Some properties of Stark states of hydrogenic atoms and ions

    NASA Astrophysics Data System (ADS)

    Hey, J. D.

    2007-10-01

    The motivation for this work is the problem of providing accurate values of the atomic transition matrix elements for the Stark components of Rydberg Rydberg transitions in atomic hydrogen and hydrogenic ions, for use in spectral line broadening calculations applicable to cool, low-density plasmas, such as those found in H II regions. Since conventional methods of calculating these transition matrix elements cannot be used for the high principal quantum numbers now easily attained in radio astronomical spectra, we attempt to show that the recurrence relation (ladder operator) method recently employed by Watson (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1889 97) and Hey (2006 J. Phys. B: At. Mol. Opt. Phys. 39 2641 64) can be taken over into the parabolic coordinate system used to describe the Stark states of the atomic (ionic) radiators. The present method is therefore suggested as potentially useful for extending the work of Griem (1967 Astrophys. J. 148 547 58, 2005 Astrophys. J. 620 L133 4), Watson (2006), Stambulchik et al (2007 Phys. Rev. E 75 016401(9 pp) on Stark broadening in transitions between states of high principal quantum number, to physical conditions where the binary, impact approximation is no longer strictly applicable to both electron and ion perturbers. Another possible field of application is the study of Stark mixing transitions in 'ultracold' Rydberg atoms perturbed by long-range interactions with slow atoms and ions. Preparatory to the derivation of recurrence relations for states of different principal quantum number, a number of properties and recurrence relations are also found for states of identical principal quantum number, including the analogue in parabolic coordinates to the relations of Pasternack (1937 Proc. Natl Acad. Sci. USA 23 91 4, 250) in spherical polar coordinates.

  18. Restricted dynamics of molecular hydrogen confined in activated carbon nanopores

    SciTech Connect

    Contescu, Cristian I; Saha, Dipendu; Gallego, Nidia C; Mamontov, Eugene; Kolesnikov, Alexander I; Bhat, Vinay V

    2012-01-01

    Quasi-elastic neutron scattering was used for characterization of dynamics of molecular hydrogen confined in narrow nanopores of two activated carbon materials: PFAC (derived from polyfurfuryl alcohol) and UMC (ultramicroporous carbon). Fast, but incomplete ortho-para conversion was observed at 10 K, suggesting that scattering originates from the fraction of unconverted ortho isomer which is rotation-hindered because of confinement in nanopores. Hydrogen molecules entrapped in narrow nanopores (<7 ) were immobile below 22-25 K. Mobility increased rapidly with temperature above this threshold, which is 8 K higher than the melting point of bulk hydrogen. Diffusion obeyed fixed-jump length mechanism, indistinguishable between 2D and 3D processes. Thermal activation of diffusion was characterized between ~22 and 37 K, and structure-dependent differences were found between the two carbons. Activation energy of diffusion was higher than that of bulk solid hydrogen. Classical notions of liquid and solid do not longer apply for H2 confined in narrow nanopores.

  19. Hydrogen Bonding Slows Down Surface Diffusion of Molecular Glasses.

    PubMed

    Chen, Yinshan; Zhang, Wei; Yu, Lian

    2016-08-18

    Surface-grating decay has been measured for three organic glasses with extensive hydrogen bonding: sorbitol, maltitol, and maltose. For 1000 nm wavelength gratings, the decay occurs by viscous flow in the entire range of temperature studied, covering the viscosity range 10(5)-10(11) Pa s, whereas under the same conditions, the decay mechanism transitions from viscous flow to surface diffusion for organic glasses of similar molecular sizes but with no or limited hydrogen bonding. These results indicate that extensive hydrogen bonding slows down surface diffusion in organic glasses. This effect arises because molecules can preserve hydrogen bonding even near the surface so that the loss of nearest neighbors does not translate into a proportional decrease of the kinetic barrier for diffusion. This explanation is consistent with a strong correlation between liquid fragility and the surface enhancement of diffusion, both reporting resistance of a liquid to dynamic excitation. Slow surface diffusion is expected to hinder any processes that rely on surface transport, for example, surface crystal growth and formation of stable glasses by vapor deposition. PMID:27404465

  20. Unveiling Residual Molecular Binding in Triply Charged Hydrogen Bromide

    SciTech Connect

    Penent, F.; Lablanquie, P.; Palaudoux, J.; Gamblin, G.; Carniato, S.; Andric, L.; Hikosaka, Y.; Ito, K.

    2011-03-11

    We present an experimental and theoretical study of triply charged hydrogen bromide ions formed by photoionization of the inner 3d shell of Br. The experimental results, obtained by detecting the 3d photoelectron in coincidence with the two subsequent Auger electrons, are analyzed using calculated potential energy curves of HBr{sup 3+}. The competition between the short-range chemical binding potential and the Coulomb repulsion in the dissociative process is shown. Two different mechanisms are observed for double Auger decay: one, a direct process with simultaneous ejection of two Auger electrons to final HBr{sup 3+} ionic states and the other, a cascade process involving double Auger decay characterized by the autoionization of Br*{sup +} ion subsequent to the HBr{sup 2+} fragmentation.

  1. Use of low energy hydrogen ion implants in high efficiency crystalline silicon solar cells

    NASA Technical Reports Server (NTRS)

    Fonash, S. J.; Singh, R.

    1985-01-01

    This program is a study of the use of low energy hydrogen ion implantation for high efficiency crystalline silicon solar cells. The first quarterly report focuses on two tasks of this program: (1) an examination of the effects of low energy hydrogen implants on surface recombination speed; and (2) an examination of the effects of hydrogen on silicon regrowth and diffusion in silicon. The first part of the project focussed on the measurement of surface properties of hydrogen implanted silicon. Low energy hydrogen ions when bombarded on the silicon surface will create structural damage at the surface, deactivate dopants and introduce recombination centers. At the same time the electrically active centers such as dangling bonds will be passivated by these hydrogen ions. Thus hydrogen is expected to alter properties such as the surface recombination velocity, dopant profiles on the emitter, etc. In this report the surface recombination velocity of a hydrogen emplanted emitter was measured.

  2. Dynamics of Molecular Hydrogen in Hypersaline Microbial Mars

    NASA Technical Reports Server (NTRS)

    Hoehler, Tori M.; Bebout, Brad M.; Visscher, Pieter T.; DesMarais, David J.; DeVincenzi, Donald L. (Technical Monitor)

    2000-01-01

    Early Earth microbial communities that centered around the anaerobic decomposition of organic molecular hydrogen as a carrier of electrons, regulator of energy metabolism, and facilitator of syntroph'c microbial interactions. The advent of oxygenic photosynthetic organisms added a highly dynamic and potentially dominant term to the hydrogen economy of these communities. We have examined the daily variations of hydrogen concentrations in cyanobacteria-dominated microbial mats from hypersaline ponds in Baja California Sur, Mexico. These mats bring together phototrophic and anaerobic bacteria (along with virtually all other trophic groups) in a spatially ordered and chemically dynamic matrix that provides a good analog for early Earth microbial ecosystems. Hydrogen concentrations in the photic zone of the mat can be three orders of magnitude or more higher than in the photic zone, which are, in turn, an order of magnitude higher than in the unconsolidated sediments underlying the mat community. Within the photic zone, hydrogen concentrations can fluctuate dramatically during the diel (24 hour day-night) cycle, ranging from less than 0.001% during the day to nearly 10% at night. The resultant nighttime flux of hydrogen from the mat to the environment was up to 17% of the daytime oxygen flux. The daily pattern observed is highly dependent on cyanobacterial species composition within the mat, with Lyngbya-dominated systems having a much greater dynamic range than those dominated by Microcoleus; this may relate largely to differing degrees of nitrogen-fixing and fermentative activity in the two mats. The greatest H2 concentrations and fluxes were observed in the absence of oxygen, suggesting an important potential feedback control in the context of the evolution of atmospheric composition. The impact of adding this highly dynamic photosynthetic term to the hydrogen economy of early microbial ecosystems must have been substantial. From an evolutionary standpoint, the H2

  3. The Catalytic Role of Coronene for Molecular Hydrogen Formation

    NASA Astrophysics Data System (ADS)

    Mennella, Vito; Hornekær, Liv; Thrower, John; Accolla, Mario

    2012-01-01

    We present the results of an experimental study on the interaction of atomic deuterium with coronene films. The effects of D atom irradiation have been analyzed with infrared spectroscopy. The spectral changes provide evidence for deuteration of the outer edge coronene C sites via a D addition reaction. A cross section of 1.1 Å2 is estimated for the deuteration process of coronene. HD and D2 molecules form, through abstraction reactions, on deuterated coronene sites with a cross section of 0.06 Å2. The magnitude of both cross sections is in line with an Eley-Rideal type process. The results show that hydrogenated neutral polycyclic aromatic hydrocarbon molecules act as catalysts for the formation of molecular hydrogen.

  4. Electrocatalytic hydrogen evolution in acidic water with molecular cobalt tetraazamacrocycles.

    PubMed

    McCrory, Charles C L; Uyeda, Christopher; Peters, Jonas C

    2012-02-15

    A series of water-soluble molecular cobalt complexes of tetraazamacrocyclic ligands are reported for the electrocatalytic production of H(2) from pH 2.2 aqueous solutions. The comparative data reported for this family of complexes shed light on their relative efficiencies for hydrogen evolution in water. Rotating disk electrode voltammetry data are presented for each of the complexes discussed, as are data concerning their respective pH-dependent electrocatalytic activity. In particular, two diimine-dioxime complexes were identified as exhibiting catalytic onset at comparatively low overpotentials relative to other reported homogeneous cobalt and nickel electrocatalysts in aqueous solution. These complexes are stable at pH 2.2 and produce hydrogen with high Faradaic efficiency in bulk electrolysis experiments over time intervals ranging from 2 to 24 h. PMID:22280515

  5. Isotope Effects in Collisional VT Relaxation of Molecular Hydrogen

    NASA Technical Reports Server (NTRS)

    Bieniek, R. J.

    2006-01-01

    A simple exponential-potential model of molecular collisions leads to a two-parameter analytic expression for rates of collisionally induced vibrational-translation (VT) energy exchange that has been shown to be accurate over variations of orders of magnitude as a function of temperature in a variety of systems. This includes excellent agreement with reported experimental and theoretical results for the fundamental self-relaxation rate of molecular hydrogen H2(v = 1) + H2 yields H2(v = 0) + H2. The analytic rate successfully follows the five-orders-of-magnitude change in experimental values for the temperature range 50-2000 K. This approach is now applied to isotope effects in the vibrational relaxation rates of excited HD and D2 in collision with H2: HD(v = 1)+H2 yields HD(v = 0)+H2 and D2(v = 1)+H2 yields D2(v = 0)+H2. The simplicity of the analytic expression for the thermal rate lends itself to convenient application in modeling the evolving vibrational populations of molecular hydrogen in shocked astrophysical environments.

  6. Molecular and ionic hydrogen bond formation in fluorous solvents.

    PubMed

    O'Neal, Kristi L; Weber, Stephen G

    2009-01-01

    There are only a few studies of noncovalent association in fluorous solvents and even fewer that are quantitative. A full understanding, particularly of stoichiometry and binding strength of noncovalent interactions in fluorous solvents could be very useful in improved molecular-receptor-based extractions, advancements in sensor technologies, crystal engineering, and supramolecular chemistry. This work investigates hydrogen bonding between heterocyclic bases and a perfluoropolyether with a terminal carboxylic acid group (Krytox 157FSH (1)), chiefly in FC-72 (a mixture of perfluorohexanes). In particular, we were interested in whether or not proton transfer occurs, and if so, under what conditions in H-bonded complexes. Continuous variations experiments show that in FC-72 weaker bases (pyrazine, pyrimidine, and quinazoline) form 1:1 complexes with 1, whereas stronger bases (quinoline, pyridine, and isoquinoline) form 1:3 complexes. Ultraviolet and infrared spectral signatures reveal that the 1:1 complexes are molecular (B.HA) whereas the 1:3 complexes are ionic (BH+.A-HAHA). Infrared spectra of 1:3 ionic complexes are discussed in detail. Literature and experimental data on complexes between N-heterocyclic bases and carboxylic acids in a range of solvents are compiled to compare solvent effects on proton transfer. Polar solvents support ionic hydrogen bonds at a 1:1 mol ratio. In nonpolar organic solvents, ionic hydrogen bonds are only observed in complexes with 1:2 (base/acid) stoichiometries. In fluorous solvents, a larger excess of acid, 1:3, is necessary to facilitate proton transfer in hydrogen bonds between carboxylic acids and the bases studied. PMID:19195102

  7. Molecular designs for controlling the local environments around metal ions.

    PubMed

    Cook, Sarah A; Borovik, A S

    2015-08-18

    The functions of metal complexes are directly linked to the local environment in which they are housed; modifications to the local environment (or secondary coordination sphere) are known to produce changes in key properties of the metal centers that can affect reactivity. Noncovalent interactions are the most common and influential forces that regulate the properties of secondary coordination spheres, which leads to complexities in structure that are often difficult to achieve in synthetic systems. Using key architectural features from the active sites of metalloproteins as inspiration, we have developed molecular systems that enforce intramolecular hydrogen bonds (H-bonds) around a metal center via incorporation of H-bond donors and acceptors into rigid ligand scaffolds. We have utilized these molecular species to probe mechanistic aspects of biological dioxygen activation and water oxidation. This Account describes the stabilization and characterization of unusual M-oxo and heterobimetallic complexes. These types of species have been implicated in a range of oxidative processes in biology but are often difficult to study because of their inherent reactivity. Our H-bonding ligand systems allowed us to prepare an Fe(III)-oxo species directly from the activation of O2 that was subsequently oxidized to form a monomeric Fe(IV)-oxo species with an S = 2 spin state, similar to those species proposed as key intermediates in non-heme monooxygenases. We also demonstrated that a single Mn(III)-oxo center that was prepared from water could be converted to a high-spin Mn(V)-oxo species via stepwise oxidation, a process that mimics the oxidative charging of the oxygen-evolving complex (OEC) of photosystem II. Current mechanisms for photosynthetic O-O bond formation invoke a Mn(IV)-oxyl species rather than the isoelectronic Mn(V)-oxo system as the key oxidant based on computational studies. However, there is no experimental information to support the existence of a Mn

  8. Cavity Ring-Down System for Density Measurement of Negative Hydrogen Ion on Negative Ion Source

    SciTech Connect

    Nakano, Haruhisa; Tsumori, Katsuyoshi; Nagaoka, Kenichi; Shibuya, Masayuki; Kisaki, Masashi; Ikeda, Katsunori; Osakabe, Masaki; Kaneko, Osamu; Asano, Eiji; Kondo, Tomoki; Sato, Mamoru; Komada, Seiji; Sekiguchi, Haruo; Takeiri, Yasuhiko; Fantz, Ursel

    2011-09-26

    A Cavity Ring-Down (CRD) system was applied to measure the density of negative hydrogen ion (H{sup -}) in vicinity of extraction surface in the H{sup -} source for the development of neutral beam injector on Large Helical Device (LHD). The density measurement with sampling time of 50 ms was carried out. The measured density with the CRD system is relatively good agreement with the density evaluated from extracted beam-current with applying a similar relation of positive ion sources. In cesium seeded into ion-source plasma, the linearity between an arc power of the discharge and the measured density with the CRD system was observed. Additionally, the measured density was proportional to the extracted beam current. These characteristics indicate the CRD system worked well for H{sup -} density measurement in the region of H{sup -} and extraction.

  9. Experimental limits on the velocities of sodium atoms sputtered from solid surfaces by hydrogen ions. [Na cloud production around Io

    NASA Technical Reports Server (NTRS)

    Stoner, J. O., Jr.

    1976-01-01

    Optical emission at 589.0 nm by sodium atoms sputtered from solid targets by hydrogen molecular ions was observed, and no accompanying broadening or shifts of this line could be detected relative to that from a laboratory lamp. This allowed an upper limit of about 500,000 cm/sec on the mean speed of ejected sodium atoms to be calculated. The results are consistent with the hypothesis that the atomic sodium cloud surrounding Io is produced by this mechanism.

  10. Ground state energy of solid molecular hydrogen at high pressure

    NASA Technical Reports Server (NTRS)

    Ebner, C.; Sung, C. C.

    1972-01-01

    The present status of the theoretical equation of state of solid molecular hydrogen is reviewed. Different quantum mechanical calculations by several groups lead to results which generally agree with each other but which disagree systematically with the measured pressure-volume curve at pressures larger than about 3000 atm. A new calculation of this curve is presented including the effect of the anisotropic interaction between H2 molecules within a completely quantum-mechanical formalism. The results show that inclusion of this interaction removes the discrepancy between theory and experiment at high pressures and that a quantum-mechanical treatment is necessary to realize its full effect.

  11. Spectropolarimetry of the molecular hydrogen line emission from OMC-1

    NASA Technical Reports Server (NTRS)

    Burton, Michael G.; Hough, J. H.; Axon, David J.; Hasegawa, T.; Tamura, M.

    1988-01-01

    Observations of the H2 v = 1-0 S(1) line at 35 km/s velocity resolution were obtained at several locations within OMC-1, including the molecular hydrogen reflection nebula. All line profiles are smooth and show no evidence for being composed of discrete components. The data are discussed with respect to a model for the H2 line formation in which the emission originates in discrete clumps moving at different velocities. It is suggested that the extended blue wing may come from fast-moving clumps embedded in a wind.

  12. Disc galaxies: Molecular hydrogen, star formation and radial migration

    NASA Astrophysics Data System (ADS)

    Halle, A.; Combes, F.; Di Matteo, P.; Haywood, M.

    2014-12-01

    We show the importance of molecular hydrogen to simulate the evolution of disc galaxies with improved realistic interstellar medium and stellar formation. The inclusion of H_2 cooling is especially important in the low-metallicity regions such as the outer parts of discs, in which it allows for some slow star formation. We study the evolution of the obtained stellar components of these galaxies and focus on the radial migration that occurs due to the resonances of the bar and transient spiral arms in the disc.

  13. Experimental studies of the Negative Ion of Hydrogen. Final Report

    SciTech Connect

    Bryant, Howard C.

    1999-06-30

    This document presents an overview of the results of the DOE'S support of experimental research into the structure and interactions of the negative ion of hydrogen conducted by the Department of Physics and Astronomy of the University of New Mexico at the Los Alamos National Laboratory. The work involves many collaborations with scientists from both institutions, as well as others. Although official DOE support for this work began in 1977, the experiment that led to it was done in 1971, near the time the 800 MeV linear accelerator at Los Alamos (LAMPF) first came on line. Until the mid nineties, the work was performed using the relativistic beam at LAMFF. The most recent results were obtained using the 35 keV injector beam for the Ground Test Accelerator at Los Alamos. A list of all published results from this work is presented.

  14. Progress on producing polarized negative hydrogen ions by the ETHZ polarized ion source using the atomic beam method

    NASA Astrophysics Data System (ADS)

    Schmelzbach, P. A.; Grüebler, W.

    1983-03-01

    The progress on the ETHZ polarized negative hydrogen ion source, based on the atomic beam method, is described. Particular improvements have been made in the double charge exchange from positive to negative hydrogen ions. At present the source produces over 100 μA H+ ions, which yields 5-6 μA polarized negative hydrogen ions. These ions have been accelerated, in a EN tandem accelerator. A record current of 2-3 μA of polarized deuterons with 89% polarization could be focused through a 3 mm diameter collimator on a target. Further improvements incorporating presently available techniques are discussed. It is shown that 50-100 μA of polarized H- and D- ions can be produced with this type of source.

  15. Vibrational States of Hydrogen Molecules in One Third LHD Negative Ion Source

    SciTech Connect

    Nishiura, M.; Tsumori, K.; Matsumoto, Y.; Wada, M.; Inoue, T.

    2011-09-26

    The effect of the cesium on hydrogen negative ions is discussed using the vacuum ultraviolet emissions (VUV) from vibrational states of hydrogen molecules. The VUV spectrum from 90 to 165 nm is related to the H{sup -} production from the dissociative attachment of electrons to hydrogen molecules. The VUV spectra in hydrogen plasmas are measured in the extraction region of a negative ion source for neutral beam injector. Under the pure hydrogen discharge, the cesium vapor is introduced into the ion source to enhance the hydrogen negative ion density. When the same arc power of {approx}99 kW is applied in both with and without cesium admixture cases, the ratio of the observed VUV spectrum without to with cesium is not changed clearly. Therefore the production process of H{sup -} related to the wall/electrode surface would be enhanced rather than the volume production process.

  16. Molecular ion battery: a rechargeable system without using any elemental ions as a charge carrier

    PubMed Central

    Yao, Masaru; Sano, Hikaru; Ando, Hisanori; Kiyobayashi, Tetsu

    2015-01-01

    Is it possible to exceed the lithium redox potential in electrochemical systems? It seems impossible to exceed the lithium potential because the redox potential of the elemental lithium is the lowest among all the elements, which contributes to the high voltage characteristics of the widely used lithium ion battery. However, it should be possible when we use a molecule-based ion which is not reduced even at the lithium potential in principle. Here we propose a new model system using a molecular electrolyte salt with polymer-based active materials in order to verify whether a molecular ion species serves as a charge carrier. Although the potential of the negative-electrode is not yet lower than that of lithium at present, this study reveals that a molecular ion can work as a charge carrier in a battery and the system is certainly a molecular ion-based “rocking chair” type battery. PMID:26043147

  17. Molecular ion battery: a rechargeable system without using any elemental ions as a charge carrier

    NASA Astrophysics Data System (ADS)

    Yao, Masaru; Sano, Hikaru; Ando, Hisanori; Kiyobayashi, Tetsu

    2015-06-01

    Is it possible to exceed the lithium redox potential in electrochemical systems? It seems impossible to exceed the lithium potential because the redox potential of the elemental lithium is the lowest among all the elements, which contributes to the high voltage characteristics of the widely used lithium ion battery. However, it should be possible when we use a molecule-based ion which is not reduced even at the lithium potential in principle. Here we propose a new model system using a molecular electrolyte salt with polymer-based active materials in order to verify whether a molecular ion species serves as a charge carrier. Although the potential of the negative-electrode is not yet lower than that of lithium at present, this study reveals that a molecular ion can work as a charge carrier in a battery and the system is certainly a molecular ion-based “rocking chair” type battery.

  18. Formation of molecular ions by radiative association of cold trapped atoms and ions

    NASA Astrophysics Data System (ADS)

    Dulieu, Olivier; da Silva, Humberto, Jr.; Aymar, Mireille; Raoult, Maurice

    2015-05-01

    Radiative emission during cold collisions between trapped laser-cooled Rb atoms and alkaline-earth ions (Ca+ , Sr+ , Ba+) and Yb+ are studied theoretically, using accurate effective-core-potential based quantum chemistry calculations of potential energy curves and transition dipole moments of the related molecular ions. Radiative association of molecular ions is predicted to occur for all systems with a cross section two to ten times larger than the radiative charge transfer one. Partial and total rate constants are also calculated and compared to available experiments. Narrow shape resonances are expected, which could be detectable at low temperature with an experimental resolution at the limit of the present standards. Vibrational distributions show that the final molecular ions are not created in their ground state level. Supported by the Marie-Curie ITN ``COMIQ: Cold Molecular Ions at the Quantum limit'' of the EU (#607491).

  19. Kinetic modelling of molecular hydrogen transport in microporous carbon materials.

    SciTech Connect

    Hankel, M.; Zhang, H.; Nguyen, T. X.; Bhatia, S. K.; Gray, S. K.; Smith, S. C.

    2011-01-01

    The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H{sub 2}/D{sub 2} and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D{sub 2} transport is dramatically favored over H{sub 2}. However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients - implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H{sub 2}/D{sub 2} in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage

  20. Hydrogen transport through oxide metal surface under atom and ion irradiation

    NASA Astrophysics Data System (ADS)

    Begrambekov, L.; Dvoychenkova, O.; Evsin, A.; Kaplevsky, A.; Sadovskiy, Ya; Schitov, N.; Vergasov, S.; Yurkov, D.

    2014-11-01

    Both the latest and earlier achieved results on gas exchange processes on metal surfaces (including stainless steel, titanium, zirconium, tungsten with deposited aluminum oxide coating) under hydrogen atom or plasma irradiation with occasional oxygen impurity are presented in the paper. Mechanisms and regularities of these processes are discussed. It is demonstrated that surface oxide layer properties as a diffusion barrier strongly depend on external influence on the surface. In particular, it is revealed that low energy hydrogen ion irradiation could slow down hydrogen desorption from metals. Hydrogen atom or ion irradiation combined with simultaneous oxygen admixture accelerates hydrogen desorption from metals.

  1. A Molecular Dynamics Study of Sub-Surface Mixed Hydrogen-Helium Bubbles in Tungsten

    NASA Astrophysics Data System (ADS)

    Bergstrom, Zachary; Cusentino, Mary Alice; Wirth, Brian; PsiDAC PSI Collaboration

    2015-11-01

    Fusion reactor materials experience high ion fluxes and operating temperatures which pose significant problems to plasma facing components. Among these issues is the formation of sub-surface helium and hydrogen bubbles in the divertor, of which tungsten is the prime candidate. Bubbles below the surface can grow by loop punching producing significant surface roughening and deformation. Molecular dynamics (MD) simulations are used to provide insight on the migration of hydrogen and helium within and around a sub-surface cavity in tungsten as a function of bubble size and partial pressures of helium and hydrogen to be compared to theoretical assessments of tritium partitioning to bubbles based on Sievert's Law. In this study, a cavity is created from a lattice of tungsten by removing atoms from inside a centered spherical region 2.5 nm below a free surface and approximately 2 nm in diameter. Hydrogen and helium are inserted into the cavity at random positions and allowed to find their local minimum. MD simulations are then performed for times on the order of nanoseconds for various concentrations of H and He, temperature, and surface orientations. The MD simulations provide quantitative information on the H and He distributions and partitioning amongst the bubbles and surfaces required to further understand the H and He synergies to estimate tungsten divertor lifetimes in ITER due to tritium retention, as well as provide insight into possible approaches to mitigate gas-driven damage to the tungsten divertor.

  2. Expansion Discharge Source for Ion Beam Laser Spectroscopy of Cold Molecular Ions

    NASA Astrophysics Data System (ADS)

    Porambo, Michael; Pearson, Jessica; Riccardo, Craig; McCall, Benjamin J.

    2013-06-01

    Molecular ions are important in several fields of research, and spectroscopy acts as a key tool in the study of these ions. However, problems such as low ion abundance, ion-neutral confusion, and spectral congestion due to high internal temperatures can hinder effective spectroscopic studies. To circumvent these problems, we are developing a technique called Sensitive, Cooled, Resolved, Ion BEam Spectroscopy (SCRIBES). This ion beam spectrometer will feature a continuous supersonic expansion discharge source to produce cold molecular ions, electrostatic ion optics to focus the ions into an ion beam and bend the beam away from co-produced neutral molecules, an overlap region for cavity enhanced spectroscopy, and a time-of-flight mass spectrometer. When completed, SCRIBES will be an effective tool for the study of large, fluxional, and complex molecular ions that are difficult to study with other means. The ion beam spectrometer has been successfully implemented with a hot ion source. This talk will focus on the work of integrating a supersonic expansion discharge source into the instrument. To better understand how the source would work in the whole ion beam instrument, characterization studies are being performed with spectroscopy of HN_2^+ in a section of the system to ascertain the rotational temperature of the ion expansion. Attempts are also underway to measure the ion current from a beam formed from the expansion. Once the source in this environment is properly understood, we will reintegrate it to the rest of the ion beam system, completing SCRIBES. A. A. Mills, B. M. Siller, M. W. Porambo, M. Perera, H. Kreckel and B. J. McCall J. Chem. Phys., 135, 224201, (2011). K. N. Crabtree, C. A. Kauffman and B. J. McCall Rev. Sci. Instrum. 81, 086103, (2010).

  3. Graphene nanostructures as tunable storage media for molecular hydrogen

    PubMed Central

    Patchkovskii, Serguei; Tse, John S.; Yurchenko, Sergei N.; Zhechkov, Lyuben; Heine, Thomas; Seifert, Gotthard

    2005-01-01

    Many methods have been proposed for efficient storage of molecular hydrogen for fuel cell applications. However, despite intense research efforts, the twin U.S. Department of Energy goals of 6.5% mass ratio and 62 kg/m3 volume density has not been achieved either experimentally or via theoretical simulations on reversible model systems. Carbon-based materials, such as carbon nanotubes, have always been regarded as the most attractive physisorption substrates for the storage of hydrogen. Theoretical studies on various model graphitic systems, however, failed to reach the elusive goal. Here, we show that insufficiently accurate carbon–H2 interaction potentials, together with the neglect and incomplete treatment of the quantum effects in previous theoretical investigations, led to misleading conclusions for the absorption capacity. A proper account of the contribution of quantum effects to the free energy and the equilibrium constant for hydrogen adsorption suggest that the U.S. Department of Energy specification can be approached in a graphite-based physisorption system. The theoretical prediction can be realized by optimizing the structures of nano-graphite platelets (graphene), which are light-weight, cheap, chemically inert, and environmentally benign. PMID:16020537

  4. Molecular-dynamics simulation of hydrogen diffusion in palladium

    NASA Astrophysics Data System (ADS)

    Li, Yinggang; Wahnström, Göran

    1992-12-01

    Molecular-dynamics simulations for hydrogen diffusion in Pd are performed for a system consisting of 256 Pd atoms and 8 H atoms at the temperature T=623 K. Under these conditions detailed quasielastic-neutron-scattering (QNS) data are available. For the interatomic interactions we use the embedded-atom method (EAM), which incorporates some essential many-body effects in metals. Based on the EAM approach, the wave-vector dependence of the width of the QNS peak is investigated in detail. It is found that a single electronically adiabatic potential-energy surface cannot reproduce the observed wave-vector dependence. After incorporating the coupling of hydrogen atoms to the low-lying electron-hole pair excitations among the conduction electrons, close agreement with the experimental data is obtained. This is a strong indication that one has to go beyond the Born-Oppenheimer approximation in order to characterize correctly the diffusive motion of hydrogen in metals. To reveal the diffusive behavior in more detail, the residence time distribution and the correlation character in diffusion direction are investigated. We found that including the nonadiabatic corrections reduces the probability for the H atoms to move over several lattice sites without getting trapped in between. As a result, the motion of the H atoms becomes more similar to that assumed in the Chudley-Elliott model, which describes well the QNS data for the wave-vector dependence of the width.

  5. Molecular mechanisms of cobalt-catalyzed hydrogen evolution

    PubMed Central

    Marinescu, Smaranda C.; Winkler, Jay R.; Gray, Harry B.

    2012-01-01

    Several cobalt complexes catalyze the evolution of hydrogen from acidic solutions, both homogeneously and at electrodes. The detailed molecular mechanisms of these transformations remain unresolved, largely owing to the fact that key reactive intermediates have eluded detection. One method of stabilizing reactive intermediates involves minimizing the overall reaction free-energy change. Here, we report a new cobalt(I) complex that reacts with tosylic acid to evolve hydrogen with a driving force of just 30 meV/Co. Protonation of CoI produces a transient CoIII-H complex that was characterized by nuclear magnetic resonance spectroscopy. The CoIII-H intermediate decays by second-order kinetics with an inverse dependence on acid concentration. Analysis of the kinetics suggests that CoIII-H produces hydrogen by two competing pathways: a slower homolytic route involving two CoIII-H species and a dominant heterolytic channel in which a highly reactive CoII-H transient is generated by CoI reduction of CoIII-H. PMID:22949704

  6. Production of intense beams of polarized negative hydrogen ions by double charge exchange in alkali vapour

    NASA Astrophysics Data System (ADS)

    Gruëbler, W.; Schmelzbach, P. A.

    1983-07-01

    The intensity of the polarized negative hydrogen ion beam of the ETHZ atomic beam polarized ion source has been substantially improved by a new double charge exchange device. Increasing the diameter of the charge exchange canal to 1.4 cm results in a beam output of the source of 6 μA of polarized negative hydrogen ions. Further improvements of the charge exchanger are proposed and discussed. With an updated design of the atomic beam apparatus, beams of 0.5 mA polarized negative hydrogen ions may be obtained from such a source.

  7. Accelerated High-Resolution Differential Ion Mobility Separations Using Hydrogen

    PubMed Central

    Shvartsburg, Alexandre A.; Smith, Richard D.

    2011-01-01

    The resolving power of differential ion mobility spectrometry (FAIMS) was dramatically increased recently by carrier gases comprising up to 75% He or various vapors, enabling many new applications. However, the need for resolution of complex mixtures is virtually open-ended and many topical analyses demand yet finer separations. Also, the resolving power gains are often at the expense of speed, in particular making high-resolution FAIMS incompatible with online liquid-phase separations. Here, we report FAIMS employing hydrogen, specifically in mixtures with N2 containing up to 90% H2. Such compositions raise the mobilities of all ions and thus the resolving power beyond that previously feasible, while avoiding the electrical breakdown inevitable in He-rich mixtures. The increases in resolving power and ensuing peak resolution are especially significant at H2 fractions above ~50%. Higher resolution can be exchanged for acceleration of the analyses by up to ~4 times, at least. For more mobile species such as multiply-charged peptides, this exchange is presently forced by the constraints of existing FAIMS devices, but future designs optimized for H2 should consistently improve resolution for all analytes. PMID:22074292

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

    NASA Astrophysics Data System (ADS)

    Thøgersen, J.; Nielsen, J. B.; Knak Jensen, S.; Keiding, S. R.; Odelius, M.; Ogden, T.; Réhault, J.; Helbing, J.

    2013-03-01

    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.

  9. Observations of molecular ions in the earth's magnetosphere

    NASA Technical Reports Server (NTRS)

    Craven, P. D.; Chappell, C. R.; Kakani, L.; Olsen, R. C.

    1985-01-01

    The retarding ion mass spectrometer on Dynamics Explorer 1 operating over the polar cap during a large magnetic storm has measured fluxes of up to 10 to the 6th ions/sq cm s of the molecular ions N2(+), NO(+), and O2(+). These ions were measured beginning low in the satellite orbit (1.1 earth radii) and extending to about 3 earth radii geocentric altitude. Near perigee, the ions have a rammed distribution indicating a cold Maxwellian plasma (1000-2000 K). The molecular ions gradually shift to a field-aligned distribution at the higher alitudes. An upward flow of 5-10 km/s is found in these field-aligned measurements. The density of the molecular ions is on the order of 2/cu cm at all altitudes, and the energy of the ions generally increases as the satellite moves sunward across the southern polar cap. Kinetic energies of at least 20 eV were found at 2.5 earth-radii geocentric distance.

  10. Understanding ion association states and molecular dynamics using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Masser, Hanqing

    A molecular level understanding of the ion transport mechanism within polymer electrolytes is crucial to the further development for advanced energy storage applications. This can be achieved by the identification and quantitative measurement of different ion species in the system and further relating them to the ion conductivity. In the first part of this thesis, research is presented towards understanding the ion association states (free ions, ion pairs and ion aggregates) in ionomer systems, and the correlation of ion association states, ion conduction, polymer dynamics, and morphology. Ion conductivity in ionomers can be improved by lowering glass transition temperature, increasing polymer ion solvation ability, and adjusting ionomer structural variables such as ion content, cation type and side chain structure. These effects are studied in three ionomer systems respectively, using a combination of characterization methods. Fourier Transform Infrared Spectroscopy (FTIR) identifies and quantifies the ion association states. Dielectric Spectroscopy (DRS) characterizes ion conductivity and polymer and ion dynamics. X-ray scattering reveals changes in morphology. The influence of a cation solvating plasticizer on a polyester ionomer is systematically investigated with respect to ion association states, ion and polymer dynamics and morphology. A decrease in the number ratio of ion aggregates with increased plasticizer content and a slight increase at elevated temperature are observed in FTIR. Similar results are also detected by X-ray scattering. As determined from dielectric spectroscopy, ion conductivity increases with plasticizer content, in accordance with the decrease in glass transition temperature. Research on copolymer of poly(ethylene oxide) (PEO) and poly(tetramethylene oxide) (PTMO) based ionomers further develops an understanding of the trade-off between ion solvation and segmental dynamics. Upon the incorporation of PTMO, the majority of the PTMO

  11. Extraction of negative hydrogen ions from a compact 14 GHz microwave ion source

    SciTech Connect

    Wada, M.; Kasuya, T.; Nishida, T.; Kenmotsu, T.; Maeno, S.; Nishiura, M.; Shinto, K.; Yamaoka, H.

    2012-02-15

    A pair of permanent magnets has formed enough intensity to realize electron cyclotron resonance condition for a 14 GHz microwave in a 2 cm diameter 9 cm long alumina discharge chamber. A three-electrode extraction system assembled in a magnetic shielding has formed a stable beam of negative hydrogen ions (H{sup -}) in a direction perpendicular to the magnetic field. The measured H{sup -} current density was about 1 mA/cm{sup 2} with only 50 W of discharge power, but the beam intensity had shown saturation against further increase in microwave power. The beam current decreased monotonically against increasing pressure.

  12. Hydrogen bonding part 64. IR study of hydrogen bonding in tri- i-pentylammonium halides and their hydrates, formation of a molecular ( i-C 5H 11) 3NHF species, and NMR study of conformation of tri- i-pentylammonium ion in solution

    NASA Astrophysics Data System (ADS)

    Harmon, Kenneth M.; Bulgarella, Jennifer A.

    1996-03-01

    Tri- i-pentylammonium chloride and bromide form monohydrates which contain planar (H 2O·X) 2 clusters; these clusters are sandwiched between ammonium cations with NH hydrogen bonds to each cluster X -. The iodide fails to form any lower hydrate. "Tri- i-pentylammonium fluoride" is not a salt; rather the 1:1 adduct of HF and tri- i-pentylamine is a liquid molecular complex with a three-center covalent NHF bond. This adduct is somewhat hygroscopic, but does not form a crystalline monohydrate. Fourier transform NMR spectra and molecular modeling demonstrate that rotation is restricted about the α-CH 2 to β-CH 2 σ-bonds of the cation in solution, with the R 3N + group and i-propyl group in a trans arrangement about each bond. Modeling and consideration of J values and splitting patterns suggest free rotation occurs about the β-CH 2 to γ-CH σ-bond, and that the δ-CH 3 groups also rotate freely.

  13. Thwarting Crystallization through Hydrogen Bonding in Triazine Molecular Glasses

    NASA Astrophysics Data System (ADS)

    Laventure, Audrey; Soldera, Armand; Lebel, Olivier; Pellerin, Christian

    2015-03-01

    Using irregular shaped molecules interacting weakly with each other is the most intuitive choice to generate amorphous molecular materials. In contrast, H-bonds are commonly used in crystal engineering to create predictable ordered and well-packed structures. In spite of this fact, Lebel et al. have demonstrated that H-bonds can be used efficiently to thwart crystallization by inducing the self-assembly of aggregates that pack poorly. Since 2006, libraries of triazine derivatives with a variety of different substituents capable of forming molecular glasses have been synthesized and studied. Their outstanding glass-forming ability (with critical cooling rates lower than 0.5 °C/min) and their wide range of Tg (from below ambient temperature up to 160 °C) make them an attractive amorphous model system to deepen our understanding of the relationship between microscopic features and macroscopic behavior of glasses. In this presentation, we will show that variable-temperature infrared spectroscopy is a tool of choice to probe the vitreous state of these compounds. We take advantage of the selectivity of this technique to correlate their molecular features to their thermal properties. Quantitative monitoring of hydrogen bonds during vitrification will be addressed.

  14. Unusual molecular hydrogen complex of rhenium: A long hydrogen-hydrogen bond and inertness to substitution

    SciTech Connect

    Kim, Youhyuk; Deng, Haibin; Meek, D.W.; Wojcicki, A. )

    1990-03-28

    Since the discovery of M(H{sub 2})(CO){sub 3}(PR{sub 3}){sub 2} (M = Mo, W; R = i-Pr or Cy) by Kubas and co-workers, transition-metal polyhydrido complexes have been the subject of intensive research and close scrutiny with respect to the nature of metal-hydrogen bonding, e.g., M-(H){sub 3} (classical), H-M-(H{sub 2}) (nonclassical), or possibly M-(H{sub 3}). In this context, the question of the bonding in the rhenium pentahydrides ReH{sub 5}L{sub 3} has been particularly intriguing, since initially {sup 1}H NMR (T{sub 1} values) and x-ray results pointed to different conclusions when L = PPh{sub 3}. Here the authors report that protonation of an analogous rhenium pentahydride containing a tridentate phosphine ligand, viz., ReH{sub 5}(Cyttp) (1, Cyttp = PhP(CH{sub 2}CH{sub 2}CH{sub 2}PCy{sub 2}){sub 2}), affords an unusual dihydrogen complex, (Re(H{sub 2})H{sub 4}(Cyttp))SbF{sub 6} (2).

  15. Size scaling of negative hydrogen ion sources for fusion

    NASA Astrophysics Data System (ADS)

    Fantz, U.; Franzen, P.; Kraus, W.; Schiesko, L.; Wimmer, C.; Wünderlich, D.

    2015-04-01

    The RF-driven negative hydrogen ion source (H-, D-) for the international fusion experiment ITER has a width of 0.9 m and a height of 1.9 m and is based on a ⅛ scale prototype source being in operation at the IPP test facilities BATMAN and MANITU for many years. Among the challenges to meet the required parameters in a caesiated source at a source pressure of 0.3 Pa or less is the challenge in size scaling of a factor of eight. As an intermediate step a ½ scale ITER source went into operation at the IPP test facility ELISE with the first plasma in February 2013. The experience and results gained so far at ELISE allowed a size scaling study from the prototype source towards the ITER relevant size at ELISE, in which operational issues, physical aspects and the source performance is addressed, highlighting differences as well as similarities. The most ITER relevant results are: low pressure operation down to 0.2 Pa is possible without problems; the magnetic filter field created by a current in the plasma grid is sufficient to reduce the electron temperature below the target value of 1 eV and to reduce together with the bias applied between the differently shaped bias plate and the plasma grid the amount of co-extracted electrons. An asymmetry of the co-extracted electron currents in the two grid segments is measured, varying strongly with filter field and bias. Contrary to the prototype source, a dedicated plasma drift in vertical direction is not observed. As in the prototype source, the performance in deuterium is limited by the amount of co-extracted electrons in short as well as in long pulse operation. Caesium conditioning is much harder in deuterium than in hydrogen for which fast and reproducible conditioning is achieved. First estimates reveal a caesium consumption comparable to the one in the prototype source despite the large size.

  16. Production of intense negative hydrogen beams with polarized nuclei by selective neutralization of cold negative ions

    DOEpatents

    Hershcovitch, A.

    1984-02-13

    A process for selectively neutralizing H/sup -/ ions in a magnetic field to produce an intense negative hydrogen ion beam with spin polarized protons. Characteristic features of the process include providing a multi-ampere beam of H/sup -/ ions that are

  17. Theoretical Study of Negative Molecular Ions

    NASA Astrophysics Data System (ADS)

    Simons, Jack

    2011-05-01

    Although this review provides references to tabulations of molecular electron affinities, primarily it focuses on explaining why theory plays an important role in understanding the behavior of anions, explaining the challenges that anions pose to theory, making connections between the theories used to compute electron affinities and the potentials (e.g., charge-dipole, charge-quadrupole, valence attraction and exchange repulsion, dispersion, and polarization) that govern the electron-molecule interaction, and discussing how species with negative electron affinities may possess metastable anion states and how such states should be treated. In addition to references to published literature, many links are given to websites of practicing theoretical chemists who study molecular anions; these links (which appear in boldface) offer the reader a broad avenue to access much more information about molecular anions than can be covered in a review or even through conventional literature sources.

  18. Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics

    PubMed Central

    Duchstein, Patrick; Milek, Theodor; Zahn, Dirk

    2015-01-01

    Molecular models of 5 nm sized ZnO/Zn(OH)2 core-shell nanoparticles in ethanolic solution were derived as scale-up models (based on an earlier model created from ion-by-ion aggregation and self-organization) and subjected to mechanistic analyses of surface stabilization by block-copolymers. The latter comprise a poly-methacrylate chain accounting for strong surfactant association to the nanoparticle by hydrogen bonding and salt-bridges. While dangling poly-ethylene oxide chains provide only a limited degree of sterical hindering to nanoparticle agglomeration, the key mechanism of surface stabilization is electrostatic shielding arising from the acrylates and a halo of Na+ counter ions associated to the nanoparticle. Molecular dynamics simulations reveal different solvent shells and distance-dependent mobility of ions and solvent molecules. From this, we provide a molecular rationale of effective particle size, net charge and polarizability of the nanoparticles in solution. PMID:25962096

  19. A Novel Methodology for Metal Ion Separation Based on Molecularly Imprinting

    SciTech Connect

    Zuo, Xiaobin; Mosha, Donnati; Hassan, Mansour M.; Givens, Richard S.; Busch, Daryle H.

    2004-03-31

    The siderophore-based extraction of iron from the soil by bacteria is proposed as a model for a new separation methodology labeled the soil poutice, a molecular device that would selectively retrieve the complex of a targeted metal ion. In this report we described the synthesis and characterization of molecularly imprinted polymers and their application in the specific recognition of macrocyclic metal complexes. The imprinting is based on non-covalent interactions such as hydrogen bonding, electrostatic attractions and minor metal-ligand coordination. Good rebinding capacity for the imprinting metal complex was observed in acetonitrile as well as in water. The polymers are resistant to strong acids and oxidizing agents and showed an increase of rebinding capacity during cycles of reuse. The imprinting procedure, combined with the previously known selective chelation of macrocyclic ligands, supports the feasibility of a new methodology that can be used to extract waste metal ions effectively and selectively from soils and ground water.

  20. Dissociation Dynamics of Molecular Ions in High dc Electric Field.

    PubMed

    Blum, Ivan; Rigutti, Lorenzo; Vurpillot, François; Vella, Angela; Gaillard, Aurore; Deconihout, Bernard

    2016-05-26

    In an atom probe, molecular ions can be field evaporated from the analyzed material and, then, can dissociate under the very intense electric field close to the field emitter. In this work, field evaporation of ZnO reveals the emission of Zn2O2(2+) ions and their dissociation into ZnO(+) ions. It is shown that the repulsion between the produced ZnO(+) ions is large enough to have a measurable effect on both the ion trajectories and times of flight. Comparison with numerical simulations of the ion trajectories gives information on the lifetime of the parent ions, the energy released by the dissociation and repulsion, and also the dissociation direction. This study not only opens the way to a new method to obtain information on the behavior of molecular ions in high electric fields by using an atom probe, but also opens up the interesting perspective to apply this technique to a wide class of materials and molecules. PMID:27136453

  1. Molecular Dynamics Simulations of Temperature Equilibration in Dense Hydrogen

    SciTech Connect

    Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M; Benedict, L; Hau-Riege, S; Langdon, A; London, R

    2008-02-14

    The temperature equilibration rate in dense hydrogen (for both T{sub i} > T{sub e} and T{sub i} < T{sub e}) has been calculated with large-scale molecular dynamics simulations for temperatures between 10 and 300 eV and densities between 10{sup 20}/cc to 10{sup 24}/cc. Careful attention has been devoted to convergence of the simulations, including the role of semiclassical potentials. We find that for Coulomb logarithms L {approx}> 1, Brown-Preston-Singleton [Brown et al., Phys. Rep. 410, 237 (2005)] with the sub-leading corrections and the fit of Gericke-Murillo-Schlanges [Gericke et al., PRE 65, 036418 (2003)] to the T-matrix evaluation of the collision operator, agrees with the MD data to within the error bars of the simulation. For more strongly-coupled plasmas where L {approx}< 1, our numerical results are consistent with the fit of Gericke-Murillo-Schlanges.

  2. Molecular hydrogen solvated in water – A computational study

    SciTech Connect

    Śmiechowski, Maciej

    2015-12-28

    The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H{sub 2} molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H{sub 2} molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H{sub 2}O. The calculated self-diffusion coefficient of H{sub 2}(aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H{sub 2} experiences an extremely short-scale decay, making the H{sub 2}–H{sub 2}O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H{sub 2}(aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration.

  3. Effects of Varying the Three-Body Molecular Hydrogen

    SciTech Connect

    Turk, Matthew J.; Clark, Paul; Glover, S.C.O.; Greif, T.H.; Abel, Tom; Klessen, Ralf; Bromm, Volker; /Texas U., Astron. Dept.

    2011-03-03

    The transformation of atomic hydrogen to molecular hydrogen through three-body reactions is a crucial stage in the collapse of primordial, metal-free halos, where the first generation of stars (Population III stars) in the Universe are formed. However, in the published literature, the rate coefficient for this reaction is uncertain by nearly an order of magnitude. We report on the results of both adaptive mesh refinement (AMR) and smoothed particle hydrodynamics (SPH) simulations of the collapse of metal-free halos as a function of the value of this rate coefficient. For each simulation method, we have simulated a single halo three times, using three different values of the rate coefficient. We find that while variation between halo realizations may be greater than that caused by the three-body rate coefficient being used, both the accretion physics onto Population III protostars as well as the long-term stability of the disk and any potential fragmentation may depend strongly on this rate coefficient.

  4. Detection of Molecular Hydrogen in theAtmosphere of Mars

    NASA Astrophysics Data System (ADS)

    Krasnopolsky, Vladimir A.; Feldman, Paul D.

    2001-11-01

    Four hydrogen (H2) lines have been detected in a spectrum of Mars observed with the Far Ultraviolet Spectroscopic Explorer. Three of those lines are excited by the solar Lyman β photons. The line intensities correspond to a column H2 abundance of 1.17 (+/-0.13) × 1013 per square centimeter above 140 kilometers on Mars. A photochemical model for the upper atmosphere that simulates the observed H2 abundance results in an H2 mixing ratio of 15 +/- 5 parts per million in the lower atmosphere. The H2 and HD mixing ratios agree with photochemical fractionation of D (deuterium) between H2O and H2. Analysis of D fractionation among a few reservoirs of ice, water vapor, and molecular hydrogen on Mars implies that a global ocean more than 30 meters deep was lost since the end of hydrodynamic escape. Only 4% of the initially accreted water remained on the planet at the end of hydrodynamic escape, and initially Mars could have had even more water (as a proportion of mass) than Earth.

  5. Detection of molecular hydrogen in the atmosphere of Mars.

    PubMed

    Krasnopolsky, V A; Feldman, P D

    2001-11-30

    Four hydrogen (H2) lines have been detected in a spectrum of Mars observed with the Far Ultraviolet Spectroscopic Explorer. Three of those lines are excited by the solar Lyman beta photons. The line intensities correspond to a column H2 abundance of 1.17 (+/-0.13) x 10(13) per square centimeter above 140 kilometers on Mars. A photochemical model for the upper atmosphere that simulates the observed H2 abundance results in an H2 mixing ratio of 15 +/- 5 parts per million in the lower atmosphere. The H2 and HD mixing ratios agree with photochemical fractionation of D (deuterium) between H2O and H2. Analysis of D fractionation among a few reservoirs of ice, water vapor, and molecular hydrogen on Mars implies that a global ocean more than 30 meters deep was lost since the end of hydrodynamic escape. Only 4% of the initially accreted water remained on the planet at the end of hydrodynamic escape, and initially Mars could have had even more water (as a proportion of mass) than Earth. PMID:11729314

  6. Molecular-dynamics study of structure II hydrogen clathrates.

    PubMed

    Alavi, Saman; Ripmeester, J A; Klug, D D

    2005-07-01

    Molecular-dynamics simulations are used to study the stability of structure II hydrogen clathrates with different H2 guest occupancies. Simulations are done at pressures of 2.5 kbars and 1.013 bars and for temperatures ranging from 100 to 250 K. For a structure II unit cell with 136 water molecules, H2 guest molecule occupancies of 0-64 are studied with uniform occupancies among each type of cage. The simulations show that at 100 K and 2.5 kbars, the most stable configurations have single occupancy in the small cages and quadruple occupancy in the large cages. The optimum occupancy for the large cages decreases as the temperature is raised. Double occupancy in the small cages increases the energy of the structures and causes tetragonal distortion in the unit cell. The spatial distribution of the hydrogen guest molecules in the cages is determined by studying the guest-water and guest-guest radial distribution functions at various temperatures. PMID:16050759

  7. Molecular hydrogen solvated in water - A computational study

    NASA Astrophysics Data System (ADS)

    Śmiechowski, Maciej

    2015-12-01

    The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H2O. The calculated self-diffusion coefficient of H2(aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H2 experiences an extremely short-scale decay, making the H2-H2O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H2(aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration.

  8. Molecular hydrogen emission in L1448 associated with a highly collimated molecular outflow

    NASA Technical Reports Server (NTRS)

    Terebey, Susan

    1991-01-01

    A near-infrared camera was used to search for jets around low-luminosity embedded infrared sources in nearby molecular clouds. The near-infrared offers the advantage that the extinction is very low compared with the optical. A jet is detected in molecular hydrogen at 2.12 microns toward a source in L1448. Given the sample size this indicates a detection rate of no more than a couple percent. The average visual extinction in L1448 is roughly 5 mag. The properties of the molecular hydrogen emission are similar to those measured for known Herbig-Haro objects, suggesting the jet is a buried Herbig-Haro object/jet that would be visible in the optical if the extinction were lower. The L1448 jet coincides with the unusual CO outflow that is highly collimated and contains high-velocity CO 'bullets'. The properties of the L1448 source suggest it defines a transition case between molecular outflows and Herbig-Haro jets, combining the characteristics of both.

  9. Liquid-liquid phase transition in hydrogen by coupled electron-ion Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Pierleoni, Carlo; Morales, Miguel A.; Rillo, Giovanni; Holzmann, Markus

    2016-05-01

    The phase diagram of high-pressure hydrogen is of great interest for fundamental research, planetary physics, and energy applications. A first-order phase transition in the fluid phase between a molecular insulating fluid and a monoatomic metallic fluid has been predicted. The existence and precise location of the transition line is relevant for planetary models. Recent experiments reported contrasting results about the location of the transition. Theoretical results based on density functional theory are also very scattered. We report highly accurate coupled electron-ion Monte Carlo calculations of this transition, finding results that lie between the two experimental predictions, close to that measured in diamond anvil cell experiments but at 25-30 GPa higher pressure. The transition along an isotherm is signaled by a discontinuity in the specific volume, a sudden dissociation of the molecules, a jump in electrical conductivity, and loss of electron localization.

  10. Liquid-liquid phase transition in hydrogen by coupled electron-ion Monte Carlo simulations.

    PubMed

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

    2016-05-01

    The phase diagram of high-pressure hydrogen is of great interest for fundamental research, planetary physics, and energy applications. A first-order phase transition in the fluid phase between a molecular insulating fluid and a monoatomic metallic fluid has been predicted. The existence and precise location of the transition line is relevant for planetary models. Recent experiments reported contrasting results about the location of the transition. Theoretical results based on density functional theory are also very scattered. We report highly accurate coupled electron-ion Monte Carlo calculations of this transition, finding results that lie between the two experimental predictions, close to that measured in diamond anvil cell experiments but at 25-30 GPa higher pressure. The transition along an isotherm is signaled by a discontinuity in the specific volume, a sudden dissociation of the molecules, a jump in electrical conductivity, and loss of electron localization. PMID:27099295