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Sample records for hydrogen molecular ions

  1. 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.

  2. 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…

  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. Micro structure processing on plastics by accelerated hydrogen molecular ions

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

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

  5. 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.

  6. The electric quadrupole moment of molecular hydrogen ions and their potential for a molecular ion clock

    NASA Astrophysics Data System (ADS)

    Bakalov, D.; Schiller, S.

    2014-01-01

    The systematic shifts of the transition frequencies in the molecular hydrogen ions are of relevance to ultra-high-resolution radio-frequency, microwave and optical spectroscopy of these systems, performed in ion traps. We develop the ab initio description of the interaction of the electric quadrupole moment of this class of molecules with the static electric field gradients present in ion traps. In good approximation, it is described in terms of an effective perturbation Hamiltonian. An approximate treatment is then performed in the Born-Oppenheimer approximation. We give an expression of the electric quadrupole coupling parameter valid for all hydrogen molecular ion species and evaluate it for a large number of states of H{2/+}, HD+, and D{2/+}. The systematic shifts can be evaluated as simple expectation values of the perturbation Hamiltonian. Results on radio-frequency, one-photon electric dipole (E1), and two-photon E1 transitions between hyperfine states in HD+ are reported. For two-photon E1 transitions between rotationless states, the shifts vanish. For a large subset of rovibrational one-photon transitions, the absolute values of the quadrupole shifts range from 0.3 to 10 Hz for an electric field gradient of 108 V/m2. We point out an experimental procedure for determining the quadrupole shift which will allow reducing its contribution to the uncertainty of unperturbed rovibrational transition frequencies to the 1 × 10-15 fractional level and, for selected transitions, even below it. The combined contributions of black-body radiation, Zeeman, Stark and quadrupole effects are considered for a large set of transitions, and it is estimated that the total transition frequency uncertainty of selected transitions can be reduced below the 1 × 10-15 level.

  7. 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.

  8. Strong parallel magnetic field effects on the hydrogen molecular ion

    NASA Astrophysics Data System (ADS)

    Guan, Xiaoxu; Li, Baiwen; Taylor, K. T.

    2003-09-01

    Equilibrium distances, binding energies and dissociation energies for the ground and low-lying states of the hydrogen molecular ion in a strong magnetic field parallel to the internuclear axis are calculated and refined, by using the two-dimensional pseudospectral method. High-precision results are presented for the binding energies over a wider field regime than already given in the literature (Kravchenko and Liberman 1997 Phys. Rev. A 55 2701). The present work removes a long-standing discrepancy for the Req value in the 1sigmau state at a field strength of 1.0 × 106 T. The dissociation energies of the antibonding 1pig state induced by magnetic fields are determined accurately. We have also observed that the antibonding 1pig potential energy curve develops a minimum if the field is sufficiently strong. Some unreliable results in the literature are pointed out and discussed. A way to efficiently treat vibrational processes and coupling between the nuclear and the electronic motions in magnetic fields is also suggested within a three-dimensional pseudospectral scheme.

  9. 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.

  10. Leading-order relativistic corrections to the dipole polarizability of hydrogen molecular ions

    NASA Astrophysics Data System (ADS)

    Aznabayev, D. T.; Bekbaev, A. K.; Zhaugasheva, S. A.; Korobov, V. I.

    2017-01-01

    The static dipole polarizability for the hydrogen molecular ions {{{H}}}2+, HD+, and {{{D}}}2+ are calculated. These new data for polarizability take into account the leading-order relativistic corrections to the wave function of the three-body system resulting from the Breit-Pauli Hamiltonian of m{α }4 order. Our study covers a wide range of rotational (J=0-5) and vibrational (v=0-10) states, which are of practical interest for precision spectroscopy of the hydrogen molecular ions.

  11. 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.

  12. 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.

  13. Time slicing in 3D momentum imaging of the hydrogen molecular ion photo-fragmentation

    NASA Astrophysics Data System (ADS)

    Kaya, N.; Kaya, G.; Pham, F. V.; Strohaber, J.; Kolomenskii, A. A.; Schuessler, H. A.

    2017-02-01

    Photo-fragmentation of the hydrogen molecular ion was investigated with 800 nm, 50 fs laser pulses by employing a time slicing 3D imaging technique that enables the simultaneous measurement of all three momentum components which are linearly related with the pixel position and slicing time. This is done for each individual product particle arriving at the detector. This mode of detection allows us to directly measure the three-dimensional fragment momentum vector distribution without having to rely on mathematical reconstruction methods, which additionally require the investigated system to be cylindrically symmetric. We experimentally reconstruct the laser-induced photo-fragmentation of the hydrogen molecular ion. In previous experiments, neutral molecules were used as a target, but in this work, performed with molecular ions, the initial vibrational level populations are well-defined after electron bombardment, which facilitates the interpretation. We show that the employed time-slicing technique allows us to register the fragment momentum distribution that reflects the initial molecular states with greater detail, revealing features that were concealed in the full time-integrated distribution on the detector.

  14. Time slicing in 3D momentum imaging of the hydrogen molecular ion photo-fragmentation.

    PubMed

    Kaya, N; Kaya, G; Pham, F V; Strohaber, J; Kolomenskii, A A; Schuessler, H A

    2017-02-01

    Photo-fragmentation of the hydrogen molecular ion was investigated with 800 nm, 50 fs laser pulses by employing a time slicing 3D imaging technique that enables the simultaneous measurement of all three momentum components which are linearly related with the pixel position and slicing time. This is done for each individual product particle arriving at the detector. This mode of detection allows us to directly measure the three-dimensional fragment momentum vector distribution without having to rely on mathematical reconstruction methods, which additionally require the investigated system to be cylindrically symmetric. We experimentally reconstruct the laser-induced photo-fragmentation of the hydrogen molecular ion. In previous experiments, neutral molecules were used as a target, but in this work, performed with molecular ions, the initial vibrational level populations are well-defined after electron bombardment, which facilitates the interpretation. We show that the employed time-slicing technique allows us to register the fragment momentum distribution that reflects the initial molecular states with greater detail, revealing features that were concealed in the full time-integrated distribution on the detector.

  15. Metastability of isoformyl ions in collisions with helium and hydrogen. [in interstellar molecular clouds

    NASA Technical Reports Server (NTRS)

    Green, S.

    1984-01-01

    The stability of HOC(+) ions under conditions in interstellar molecular clouds is considered. In particular, the possibility that collisions with helium or hydrogen will induce isomerization to the stable HCO(+) form is examined theoretically. Portions of the electronic potential energy surfaces for interaction with He and H atoms are obtained from standard quantum mechanical calculations. Collisions with He atoms are found to be totally ineffective for inducing isomerization. Collisions with H atoms are found to be ineffective at low interstellar temperatures owing to a small (about 500 K) barrier in the entrance channel; at higher temperatures where this barrier can be overcome, however, collisions with hydrogen atoms do result in conversion to the stable HCO(+) form. Although detailed calculations are not presented, it is argued that low-energy collisions with H2 molecules are also ineffective in destroying the metastable ion.

  16. Photoelectron momentum distributions of the hydrogen molecular ion driven by multicycle near-infrared laser pulses

    NASA Astrophysics Data System (ADS)

    Murakami, Mitsuko; Chu, Shih-I.

    2016-10-01

    The photoelectron momentum distributions (PMDs) of the hydrogen molecular ion H2+ driven by strong near-infrared laser pulses are studied based on the ab initio numerical solution of the time-dependent Schrödinger equation and the Volkov wave propagation. Both linear and circular polarization are considered, in accordance with the recent experiment by M. Odenweller et al. [Phys. Rev. A 89, 013424 (2014), 10.1103/PhysRevA.89.013424]. We will discuss the difference between the molecular (diatomic) and the atomic PMDs and the effect of molecular potential to the photoelectron energy. In particular, we demonstrate that the above-threshold ionization spectra of H2+ could upshift their energy when driven by a linearly polarized laser field parallel to the molecular axis.

  17. Molecular dynamics simulation of ion bombardment on hydrogen terminated Si(001)2×1 surface

    NASA Astrophysics Data System (ADS)

    Satake, Koji; Graves, David B.

    2003-03-01

    Molecular dynamics simulations were performed to investigate H2+ and SiH3+ ion bombardment of hydrogen terminated Si(001)2×1 surfaces. Normal incidence ion bombardment effects on dangling bond generation, adatom diffusion, and nucleation were studied as a function of incident energy between 10 and 40 eV. The dangling bond generation rate due to H2+ impacts at 20 and 40 eV was about twice that of SiH3+. However these effects appeared to be insignificant compared to probable neutral radical effects under typical plasma-enhanced chemical vapor deposition conditions. The enhanced diffusion of Si adatoms due to ion bombardment was observed to be minor in comparison with thermal diffusion and the disruption of ledge sites due to SiH3+ ion bombardment is not significant, with ion incident energies up to 40 eV. Ion bombardment in the incident energy range between 10 and 20 eV can contribute the modification of surface kinetics without bulk damage.

  18. 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.

  19. 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).

  20. Tethering metal ions to photocatalyst particulate surfaces by bifunctional molecular linkers for efficient hydrogen evolution.

    PubMed

    Yu, Weili; Isimjan, Tayirjan; Del Gobbo, Silvano; Anjum, Dalaver H; Abdel-Azeim, Safwat; Cavallo, Luigi; Garcia-Esparza, Angel T; Domen, Kazunari; Xu, Wei; Takanabe, Kazuhiro

    2014-09-01

    A simple and versatile method for the preparation of photocatalyst particulates modified with effective cocatalysts is presented; the method involves the sequential soaking of photocatalyst particulates in solutions containing bifunctional organic linkers and metal ions. The modification of the particulate surfaces is a universal and reproducible method because the molecular linkers utilize strong covalent bonds, which in turn result in modified monolayer with a small but controlled quantity of metals. The photocatalysis results indicated that the CdS with likely photochemically reduced Pd and Ni, which were initially immobilized via ethanedithiol (EDT) as a linker, were highly efficient for photocatalytic hydrogen evolution from Na2S-Na2SO3-containing aqueous solutions. The method developed in this study opens a new synthesis route for the preparation of effective photocatalysts with various combinations of bifunctional linkers, metals, and photocatalyst particulate materials.

  1. Sub-10-fs control of dissociation pathways in the hydrogen molecular ion with a few-pulse attosecond pulse train

    NASA Astrophysics Data System (ADS)

    Nabekawa, Yasuo; Furukawa, Yusuke; Okino, Tomoya; Amani Eilanlou, A.; Takahashi, Eiji J.; Yamanouchi, Kaoru; Midorikawa, Katsumi

    2016-09-01

    The control of the electronic states of a hydrogen molecular ion by photoexcitation is considerably difficult because it requires multiple sub-10 fs light pulses in the extreme ultraviolet (XUV) wavelength region with a sufficiently high intensity. Here, we demonstrate the control of the dissociation pathway originating from the 2pσu electronic state against that originating from the 2pπu electronic state in a hydrogen molecular ion by using a pair of attosecond pulse trains in the XUV wavelength region with a train-envelope duration of ~4 fs. The switching time from the peak to the valley in the oscillation caused by the vibrational wavepacket motion in the 1sσg ground electronic state is only 8 fs. This result can be classified as the fastest control, to the best of our knowledge, of a molecular reaction in the simplest molecule on the basis of the XUV-pump and XUV-probe scheme.

  2. 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.

  3. 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.

  4. 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.

  5. Measurement of charge exchange cross sections for highly charged xenon and thorium ions with molecular hydrogen in a Penning Ion Trap

    SciTech Connect

    Weinberg, G.M.

    1995-12-01

    Highly charged xenon (35+ to 46+) and thorium (72+ to 79+) ions were produced in an Electron Beam Ion Trap (EBIT). The ions were extracted from EBIT in a short pulse. Ions of one charge state were selected using an electromagnet. The ions were recaptured at low energy in a cryogenic Penning trap (RETRAP). As the ions captured electrons from molecular hydrogen, populations of the various charge states were obtained by measuring the image currents induced by the ions on the electrodes of the trap. Data on the number of ions in each charge state vs. time were compared to theoretical rate equations in order to determine the average charge exchange rates. These rates were compared to charge exchange rates of an ion with a known charge exchange cross section (Ar{sup 11+}) measured in a similar manner in order to determine the average charge exchange cross sections for the highly charged ions. The energy of interaction between the highly charged ions and hydrogen was estimated to be 4 eV in the center of mass frame. The mean charge exchange cross sections were 9 {times} 10{sup {minus}14} cm{sup 2} for Xe{sup 43+} to Xe{sup 46+} and 2 {times} 10{sup {minus}13} cm{sup 2} for Th{sup 73+} to Th{sup 79+}. Double capture was approximately 20--25% of the total for both xenon and thorium. A fit indicated that the cross sections were approximately proportional to q. This is consistent with a linear dependence of cross section on q within the measurement uncertainties.

  6. Kinetic-energy release of fragments from electron-impact dissociation of the molecular hydrogen ion and its isotopologues

    NASA Astrophysics Data System (ADS)

    Scarlett, Liam H.; Zammit, Mark C.; Fursa, Dmitry V.; Bray, Igor

    2017-08-01

    We calculate the kinetic-energy release distributions of fragments produced for electron-impact dissociation of the vibrationally excited molecular hydrogen ion H2 + and its isotopologues D2 + and T2 +. Here we apply the adiabatic-nuclei convergent close-coupling method and compare results with several different methods, including the δ approximation. Results are presented for a number of dissociative excitation transitions and dissociative ionization as a function of the initial vibrational state of the molecule. We confirm that the square root approximation is a good approximation for the adiabatic-nuclei kinetic-energy release cross sections of H2 +. Agreement with experiment, where available, is good.

  7. Sub-10-fs control of dissociation pathways in the hydrogen molecular ion with a few-pulse attosecond pulse train

    PubMed Central

    Nabekawa, Yasuo; Furukawa, Yusuke; Okino, Tomoya; Amani Eilanlou, A; Takahashi, Eiji J.; Yamanouchi, Kaoru; Midorikawa, Katsumi

    2016-01-01

    The control of the electronic states of a hydrogen molecular ion by photoexcitation is considerably difficult because it requires multiple sub-10 fs light pulses in the extreme ultraviolet (XUV) wavelength region with a sufficiently high intensity. Here, we demonstrate the control of the dissociation pathway originating from the 2pσu electronic state against that originating from the 2pπu electronic state in a hydrogen molecular ion by using a pair of attosecond pulse trains in the XUV wavelength region with a train-envelope duration of ∼4 fs. The switching time from the peak to the valley in the oscillation caused by the vibrational wavepacket motion in the 1sσg ground electronic state is only 8 fs. This result can be classified as the fastest control, to the best of our knowledge, of a molecular reaction in the simplest molecule on the basis of the XUV-pump and XUV-probe scheme. PMID:27647423

  8. Fundamental Transitions and Ionization Energies of the Hydrogen Molecular Ions with Few ppt Uncertainty

    NASA Astrophysics Data System (ADS)

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

    2017-06-01

    We calculate ionization energies and fundamental vibrational transitions for H2 + , D2 + , and HD+ molecular ions. The nonrelativistic quantum electrodynamics expansion for the energy in terms of the fine structure constant α is used. Previous calculations of orders m α6 and m α7 are improved by including second-order contributions due to the vibrational motion of nuclei. Furthermore, we evaluate the largest corrections at the order m α8. That allows us to reduce the fractional uncertainty to the level of 7.6 ×10-12 for fundamental transitions and to 4.5 ×10-12 for the ionization energies.

  9. Fundamental Transitions and Ionization Energies of the Hydrogen Molecular Ions with Few ppt Uncertainty.

    PubMed

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

    2017-06-09

    We calculate ionization energies and fundamental vibrational transitions for H_{2}^{+}, D_{2}^{+}, and HD^{+} molecular ions. The nonrelativistic quantum electrodynamics expansion for the energy in terms of the fine structure constant α is used. Previous calculations of orders mα^{6} and mα^{7} are improved by including second-order contributions due to the vibrational motion of nuclei. Furthermore, we evaluate the largest corrections at the order mα^{8}. That allows us to reduce the fractional uncertainty to the level of 7.6×10^{-12} for fundamental transitions and to 4.5×10^{-12} for the ionization energies.

  10. Molecular Dynamics Simulation of Electron-Ion Temperature Relaxation in Dense Hydrogen: Electronic Quantum Effects

    NASA Astrophysics Data System (ADS)

    Ma, Qian; Dai, Jiayu; Zhao, Zengxiu

    2016-10-01

    The electron-ion temperature relaxation is an important non-equilibrium process in the generation of dense plasmas, particularly in Inertial Confinement Fusion. Classical molecular dynamics considers electrons as point charges, ignoring important quantum processes. We use an Electron Force Field (EFF) method to study the temperature relaxation processes, considering the nuclei as semi-classical point charges and assume electrons as Gaussian wave packets which includes the influences of the size and the radial motion of electrons. At the same time, a Pauli potential is used to describe the electronic exchange effect. At this stage, quantum effects such as exchange, tunneling can be included in this model. We compare the results from EFF and classical molecular dynamics, and find that the relaxation time is much longer with including quantum effects, which can be explained directly by the deference of collision cross sections between quantum particles and classical particles. Further, the final thermal temperature of electron and ion is different compared with classical results that the electron quantum effects cannot be neglected.

  11. 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.

  12. Negative hydrogen ion production mechanisms

    NASA Astrophysics Data System (ADS)

    Bacal, M.; Wada, M.

    2015-06-01

    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.

  13. 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.

  14. CEPA Calculations of potential energy surfaces for open-shell systems. II. The reaction of C + Ions with molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Jaquet, Ralph; Staemmler, Volker

    1982-07-01

    Ab initio calculations including electron correlation effects (mainly on CEPA-PNO level) have been performed for the potential energy surface (PES) of the reaction of 2P carbon ions with molecular hydrogen. For the collinear abstraction reactions (C ∞v symmetry: 2σ +, 2Π-2) the minimum energy paths have been determined. The vertical insertion reaction (C 2v; 2A 1,B 1, 2B 2) has been investigated with particular emphasis (minimum energy path, barrier heights, intersystem crossing). The influence of the size of the orbital basis and of electron correlation has been studied in some detail. The interaction of the 2A 1, and 2B 2 surfaces has been analyzed, leading to the conclusion that close to C 2v symmetry a low energy path exists by which CH 2+( 2A 1)can be easily formed, with a barrier ( 2B 2 → 2A 1) ≈ 18 kcal/mol below the asymptote. The analysis of electron correlation effects reveals that it is compulsory to correlate the whole valence shell if one wants to obtain reliable surfaces. The influence of singly excited configurations for getting the correct behaviour of the PES is generally small.

  15. Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

    NASA Astrophysics Data System (ADS)

    Benedict, Lorin X.; Surh, Michael P.; Stanton, Liam G.; Scullard, Christian R.; Correa, Alfredo A.; Castor, John I.; Graziani, Frank R.; Collins, Lee A.; Čertík, Ondřej; Kress, Joel D.; Murillo, Michael S.

    2017-04-01

    We use classical molecular dynamics (MD) to study electron-ion temperature equilibration in two-component plasmas in regimes for which the presence of coupled collective modes has been predicted to substantively reduce the equilibration rate. Guided by previous kinetic theory work, we examine hydrogen plasmas at a density of n =1026cm-3 , Ti=105K , and 107K

  16. Screening effects on the electronic structure of the hydrogen molecular ion

    NASA Astrophysics Data System (ADS)

    Ordóñez-Lasso, Andrés Felipe; Martín, Fernando; Sanz-Vicario, José Luis

    2017-01-01

    We study the effect that a statically screened Coulomb potential represented by a Debye-Hückel-Yukawa potential has in the electronic structure of the simplest molecule H2 + within the Born-Oppenheimer approximation. The method of solution is based on a two-center partial-wave expansion expressed in confocal elliptic coordinates using B-spline polynomials. General algorithms for the computation of energies, wave functions, and dipole and nonadiabatic radial matrix elements are given in detail. As it occurs in atoms, screening in simple molecules shifts the energies of bound states upwards so that, as screening increases, every bound state eventually crosses the upper ionization threshold at a critical screening value. The loss of long-range Coulomb interactions has its effect in the structure of wave functions, and consequently in the dipole and nonadiabatic matrix elements at intermediate and long internuclear distances, which determine the dynamics in external electromagnetic fields and collisional processes. Other issues related to a practical solution of the arbitrary sign problem, as well as the assignment of angular and radial nodes to the variational eigenfunctions, and the appearance of molecular shape resonances and Borromean states in H2 + as screening increases, are also addressed in this work.

  17. Static and dynamic polarizability and the Stark and blackbody-radiation frequency shifts of the molecular hydrogen ions H2+, HD+, and D2+

    NASA Astrophysics Data System (ADS)

    Schiller, S.; Bakalov, D.; Bekbaev, A. K.; Korobov, V. I.

    2014-05-01

    We calculate the dc Stark effect for three molecular hydrogen ions in the nonrelativistic approximation. The effect is calculated both in dependence on the rovibrational state and in dependence on the hyperfine state. We discuss special cases and approximations. We also calculate the ac polarizabilities for several rovibrational levels and therefrom evaluate accurately the blackbody radiation shift, including the effects of excited electronic states. The results enable the detailed evaluation of certain systematic shifts of the transitions frequencies for the purpose of ultrahigh-precision optical, microwave, or radio-frequency spectroscopy in ion traps.

  18. 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.

  19. Theoretical and experimental studies of the molecular orbital bonding coefficients for Cu{sup 2+} ion in cesium hydrogen oxalate single crystals

    SciTech Connect

    Kalfaoğlu, Emel; Karabulut, Bünyamin

    2016-03-25

    Electron paramagnetic resonance (EPR) and optical absorption spectra of Cu{sup 2+} 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 Cu{sup 2+} 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.

  20. 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.

  1. Emission lines from shocks: water, molecular hydrogen, and low-excitation ions in the Cep A East and HH 7-11 outflows

    NASA Astrophysics Data System (ADS)

    Melnick, Gary; Watson, Dan

    2004-09-01

    Emission lines from shocks: water, molecular hydrogen, and low-excitation ions in the Cep A East and HH 7-11 outflows PI: Gary Melnick, Center for Astrophysics Co-Is: Ted Bergin, Center for Astrophysics David Neufeld, Johns Hopkins U. Dan Watson, U. Rochester SIRTF and the IRS offer access, at moderate spectral and spatial resolution, to some of the best molecular and atomic probes of the outflows and shocks associated with recent star formation. Here we intend to use IRS for emission-line imaging of Cepheus A East and HH 7-11, two well-known star-formation regions that were studied in detail by SWAS. The maps we obtain will include extended emission by molecular hydrogen (v = 0 S(0)-S(5)) and water (several pure rotational lines), as well as numerous transitions of low-excitation atomic and ionic species associated with jets and shocks. We will use these data, combined with SWAS observations of thermal water-line emission and shorter-wavelength H2 and [Fe II] images, in models of the excitation, energetics and chemistry of the shocked gas.

  2. 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).

  3. 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.

  4. Nearby Molecular Hydrogen

    NASA Technical Reports Server (NTRS)

    Lebrun, F.

    1984-01-01

    If the gas-to-dust ratio is sufficiently uniform throughout the local interstellar medium, galaxy counts may provide a useful probe of the large scale structure of the interstellar gas. This idea substantiated by gamma ray observations led to the discovery of nearby molecular cloud complexes. The reddening studies indicate that one of them lies between 80 and 140 pc from the Sun. From CO observations, its molecular mass is estimated to be a few 1000 stellar mass units.

  5. Production of negative hydrogen and deuterium ions in microwave-driven ion sources.

    SciTech Connect

    Spence, D.

    1998-09-11

    The authors report progress they have made in the production of negative hydrogen and deuterium atomic ions in magnetically-confined microwave-driven (2.45 GHz) ion sources. The influence of source surface material, microwave power, source gas pressure and magnetic field configuration on the resulting ion current is discussed. Results strongly suggest that, at least in the source, vibrationally excited molecular hydrogen, the precursor to atomic negative ion production, is produced via a surface mechanism suggested by Hall et al. rather than via a gas phase reaction as is generally believed to be the case in most ion sources.

  6. Hydrogenation of zirconium film by implantation of hydrogen ions

    NASA Astrophysics Data System (ADS)

    Liu, Yang; Fang, Kaihong; Lv, Huiyi; Liu, Jiwei; Wang, Boyu

    2017-03-01

    In order to understand the drive-in target in a D-D type neutron generator, it is essential to study the mechanism of the interaction between hydrogen ion beams and the hydrogen-absorbing metal film. The present research concerns the nucleation of hydride within zirconium film implanted with hydrogen ions. Doses of 30 keV hydrogen ions ranging from 4.30 × 1017 to 1.43 × 1018 ions cm-2 were loaded into the zirconium film through the ion beam implantation technique. Features of the surface morphology and transformation of phase structures were investigated with scanning electron microscopy, atomic force microscopy and x-ray diffraction. Confirmation of the formation of δ phase zirconium hydride in the implanted samples was first made by x-ray diffraction, and the different stages in the gradual nucleation and growth of zirconium hydride were then observed by atomic force microscope and scanning electron microscopy.

  7. Cytoplasmic hydrogen ion diffusion coefficient.

    PubMed Central

    al-Baldawi, N F; Abercrombie, R F

    1992-01-01

    The apparent cytoplasmic proton diffusion coefficient was measured using pH electrodes and samples of cytoplasm extracted from the giant neuron of a marine invertebrate. By suddenly changing the pH at one surface of the sample and recording the relaxation of pH within the sample, an apparent diffusion coefficient of 1.4 +/- 0.5 x 10(-6) cm2/s (N = 7) was measured in the acidic or neutral range of pH (6.0-7.2). This value is approximately 5x lower than the diffusion coefficient of the mobile pH buffers (approximately 8 x 10(-6) cm2/s) and approximately 68x lower than the diffusion coefficient of the hydronium ion (93 x 10(-6) cm2/s). A mobile pH buffer (approximately 15% of the buffering power) and an immobile buffer (approximately 85% of the buffering power) could quantitatively account for the results at acidic or neutral pH. At alkaline pH (8.2-8.6), the apparent proton diffusion coefficient increased to 4.1 +/- 0.8 x 10(-6) cm2/s (N = 7). This larger diffusion coefficient at alkaline pH could be explained quantitatively by the enhanced buffering power of the mobile amino acids. Under the conditions of these experiments, it is unlikely that hydroxide movement influences the apparent hydrogen ion diffusion coefficient. PMID:1617134

  8. Surface Production of Negative Hydrogen Ions.

    DTIC Science & Technology

    2014-09-26

    contribute to understanding of some basic surface physics problems such as adsorption , atomic scattering, desorption mechanisms * and electron transfer in atom...atomic hydrogen and insensitive to molecular hydrogen. Its cisadvantage is easy saturation with hydrogen occurring at higher hydrogen fluxes. It is...should be able to model the dynamic process, and we plan to study this in the future. When the surface is exposed to the cesium beam for a long enough

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    Negative hydrogen (H-) 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- ions. The influence is particularly large for H- ions desorbed from the surface due to less than several eV hydrogen particle implact. The present calculation predicts that H- 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- ions by back scattering and ion induced desorption processes.

  11. 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.…

  12. 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.…

  13. Ionization of molecular hydrogen and stripping of oxygen atoms and ions in collisions of Oq++H2 (q = 0- 8): Data for secondary electron production from ion precipitation at Jupiter

    NASA Astrophysics Data System (ADS)

    Schultz, D. R.; Ozak, N.; Cravens, T. E.; Gharibnejad, H.

    2017-01-01

    Energetic oxygen and sulfur ion precipitation into the atmosphere of Jupiter is thought to produce an X-ray aurora as well as to contribute to ionization, heating, and dissociation of the molecules of the atmosphere. At high energy, stripping of electrons from these ions by atmospheric gas molecules results in the production of high charge states throughout a portion of this passage through the atmosphere. Therefore, to enable modeling of the effects of secondary electrons produced by this ion precipitation, from either the solar wind or magnetospheric sources such as the Galilean moons, a large range of ionization and stripping data is calculated and tabulated here that otherwise is not available. The present data are for the abundant precipitating species, oxygen, colliding with the dominant upper atmosphere gas, molecular hydrogen, and cover the principal reaction channels leading to secondary electron production (single and double ionization, transfer ionization, and double capture followed by autoionization, and single and double stripping of electrons from the projectile). Since the ions possess initial energies at the upper atmosphere in the keV to MeV range, and are then slowed as they pass through the atmosphere, results are calculated for 1-2000 keV/u Oq++H2 (q =0-8). In addition to the total cross sections for ionization and stripping processes, models require the distribution in energy and angle of the ejected electrons, so cross sections differential in these parameters are also calculated. The data may be used to model the energy deposited by ion precipitation in Jupiter's atmosphere and thereby contribute to the elucidation of the ionosphere-atmosphere coupling.

  14. Observation of the infrared spectra of the deuterated triatomic hydrogen molecular ions: H/sub 2/D/sup +/, HD/sub 2//sup +/, and D/sub 3//sup +/

    SciTech Connect

    Shy, J.T.

    1982-01-01

    The infrared vibrational-rotational spectra of the deuterated triatomic hydrogen molecular ions, H/sub 2/D/sup +/, HD/sub 2//sup +/. amd D/sub 3//sup +/ have been observed with the Doppler-tuned ion-beam laser spectroscopic method with collision detection. Triatomic hydrogen molecular ions are produced in a coaxial electron-impact ion source. Next, the ions are accelerated and formed into a beam of several keV energy, which is then intercepted at a small angle by a frequency-stabilized CO laser beam. The energy of the ion beam is adjusted to Doppler-shift an ion transition into resonance with a nearby laser line. On resonance, the laser light stimulates the transition to take place. If the resonating states differ in population, the laser-induced transition produces a net population transfer. The occurence of population transfer is detected by monitoring the transmission of the ion beam through a gas target after laser interaction. The transmission through the target is dependent upon the ion beam population distribution and, therefore, the laser-induced transition can be detected by detecting the change of the transmission of the ion beam. A mass analyzer before the target gas facilitates the mass identification of the observed transition. 45 D/sub 3//sup +/ transition frequencies, 9 H/sub 2/D/sup +/ transition frequencies, and 31 HD/sub 2//sup +/ transition frequencies, all between 1650 and 2000 cm/sup -1/, to better than 0.0005 cm/sup -1/ or 0.3 ppm have been measured. The identifications of the quantum numbers are still in progress. This study should greatly help the search of H/sub 3//sup +/ and H/sub 2/D/sup +/ ions in interstellar medium.

  15. Anionic Hydrogen Cluster Ions as a New Form of Condensed Hydrogen

    NASA Astrophysics Data System (ADS)

    Renzler, Michael; Kuhn, Martin; Mauracher, Andreas; Lindinger, Albrecht; Scheier, Paul; Ellis, Andrew M.

    2016-12-01

    We report the first experimental observation of negatively charged hydrogen and deuterium cluster ions, Hn- and Dn- , where n ≥5 . These anions are formed by an electron addition to liquid helium nanodroplets doped with molecular hydrogen or deuterium. The ions are stable for at least the lifetime of the experiment, which is several tens of microseconds. Only anions with odd values of n are detected, and some specific ions show anomalously high abundances. The sizes of these "magic number" ions suggest an icosahedral framework of H2 (D2 ) molecules in solvent shells around a central H- (D- ) ion. The first three shells, which contain a total of 44 H2 or D2 molecules, appear to be solidlike, but thereafter a more liquidlike arrangement of the H2 (D2 ) molecules is adopted.

  16. BIOLOGICAL FORMATION OF MOLECULAR HYDROGEN.

    PubMed

    GRAY, C T; GEST, H

    1965-04-09

    From a general standpoint, the formation of molecular hydrogen can be considered a device for disposal of electrons released in metabolic oxidations. We presume that this means of performing anaerobic oxidations is of ancient origin and that the hydrogen-evolving system of strict anaerobes represents a primitive form of cytochrome oxidase, which in aerobes effects the terminal step of respiration, namely the disposal of electrons by combination with molecular oxygen. We further assume that the original pattern of reactions leading to H(2) production has become modified in various ways (with respect to both mechanisms and functions) during the course of biochemical evolution, and we believe that this point of view suggests profitable approaches for clarifying a number of problems in the intermediary metabolism of microorganisms which produce or utilize H(2). Of special general importance in this connection is the basic problem of defining more precisely the fundamental elements in the regulatory control of anaerobic energy metabolism. Among the more specific aspects awaiting further elucidation are: the relations between formation of H(2) and use of H(2) as a primary reductant for biosynthetic purposes; the various forms of direct and indirect interactions between hydrogenase and N(2) reduction systems; and the transitional stages between anaerobic and aerobic energy-metabolism patterns of facultative organisms.

  17. An advanced negative hydrogen ion source

    SciTech Connect

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

    2016-02-15

    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{sup 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.

  18. Hydrogen ion dynamics and cancer: an appraisal.

    PubMed

    Harguindey, S

    1982-01-01

    The concentration of hydrogen ions plays a critical role in all biochemical processes, including multiple enzymatic reactions, and in the regulation of metabolism. The acid-base aspects of metabolism as applied to cancer are considered. Preliminary data are presented. The primary concept of hydrogen ion dynamics is related to prevention, development, and etiology of carcinogenicity, as well as to the regression of certain malignant malignant tumors. The present overview summarizes, in terms of H+ dynamics, many related concepts in oncologic research and associates and integrates a variety of basic and clinical observations toward better understanding of cancer cell behavior, biology, and host-tumor relationships.

  19. [Hydrogen ion activity in the cell].

    PubMed

    Sorokin, Z A

    1976-07-01

    Literature data and results of our experiments evidence for a heterogenous hydrogen distribution in cells. Intracellular pH should be regarded as a mean activity of hydrogen ions which is the sum of activities in different phases of a cell. Intracellular pH value does not depend on the transmembrane action potential difference, and is resistant to respiratory and metabolic disorders of acid-base equilibrium in the body. It also slightly changes with changing the electrolyte composition and pH of the medium and is not influenced by metabolic inhibitors. A low hydrogen activity in the cell has a certain functional significance. The pH stability is ensured by a number of regulatory mechanism: the buffer properties of the protoplasm itself, and the active hydrogen transport into the medium. Hydrogen released from cells is supposed to be connected with functioning of a specific respiratory chain of superficial protoplasmic membranes.

  20. 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.

  1. 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.

  2. Molecular hydrogen: a therapeutic antioxidant and beyond

    PubMed Central

    Huang, Lei

    2016-01-01

    Molecular hydrogen (H2) medicine research has flourished since a landmark publication in Nature Medicine that revealed the antioxidant and cytoprotective effects of hydrogen gas in a focal stroke model. Emerging evidence has consistently demonstrated that molecular hydrogen is a promising therapeutic option for a variety of diseases and the underlying comprehensive mechanisms is beyond pure hydroxyl radicals scavenging. The non-toxicity at high concentrations and rapid cellular diffusion features of molecular hydrogen ensure the feasibility and readiness of its clinical translation to human patients. PMID:28217294

  3. Simulation Studies of Hydrogen Ion reflection from Tungsten for the Surface Production of Negative Hydrogen Ions

    SciTech Connect

    Kenmotsu, Takahiro; Wada, Motoi

    2011-09-26

    The production efficiency of negative ions at tungsten surface by particle reflection has been investigated. Angular distributions and energy spectra of reflected hydrogen ions from tungsten surface are calculated with a Monte Carlo simulation code ACAT. The results obtained with ACAT have indicated that angular distributions of reflected hydrogen ions show narrow distributions for low-energy incidence such as 50 eV, and energy spectra of reflected ions show sharp peaks around 90% of incident energy. These narrow angular distributions and sharp peaks are favorable for the efficient extraction of negative ions from an ion source equipped with tungsten surface as negative ionization converter. The retained hydrogen atoms in tungsten lead to the reduction in extraction efficiency due to boarded angular distributions.

  4. Simulation Studies of Hydrogen Ion reflection from Tungsten for the Surface Production of Negative Hydrogen Ions

    NASA Astrophysics Data System (ADS)

    Kenmotsu, Takahiro; Wada, Motoi

    2011-09-01

    The production efficiency of negative ions at tungsten surface by particle reflection has been investigated. Angular distributions and energy spectra of reflected hydrogen ions from tungsten surface are calculated with a Monte Carlo simulation code ACAT. The results obtained with ACAT have indicated that angular distributions of reflected hydrogen ions show narrow distributions for low-energy incidence such as 50 eV, and energy spectra of reflected ions show sharp peaks around 90% of incident energy. These narrow angular distributions and sharp peaks are favorable for the efficient extraction of negative ions from an ion source equipped with tungsten surface as negative ionization converter. The retained hydrogen atoms in tungsten lead to the reduction in extraction efficiency due to boarded angular distributions.

  5. Relative stopping powers for atomic and molecular ions in carbon

    NASA Astrophysics Data System (ADS)

    Steuer, Malcolm F.

    1986-03-01

    Electronic stopping powers of carbon for atomic and molecular nitrogen ions have been calculated using semi-classical free electron scattering from Herman-Skillman potentials, parametrized to include an adjustable exponential screening factor F( tv, Z), representing atomic ions. For molecular ions, aligned along the beam direction and having velocity 1.2 a.u., the stopping powers for individual atomic components were calculated as a function of internuclear separation. Screening factors for the two centers of force were assumed to decrease linearly from the value at zero internuclear separation, equivalent to that of a silicon ion, to that for nitrogen ions at large separations. Results are consistent with the diminishment of average stopping power per atomic ion which has been observed for beam-aligned nitrogen molecular ions. Similar calculations for molecular hydrogen in carbon agree with the enhancement of stopping power which has been observed. Evidence of nonlinear effects is indicated.

  6. 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%.

  7. Condensation and Storage of Hydrogen Cluster Ions

    DTIC Science & Technology

    1988-11-01

    Application to Hydrogen Mol- ecular Ion (H+) Ground State", J. Chem. Phys. 70(8), 3881-3 (1979). 58. Strand, Michael P .; Reinhardt, William P ...R radius of curvature L length of S.C. magnet (axial) Q cross section, throughput of pumping section r radius of annular plasma p integer A thickness...of plasma (annular) w plasma frequency p vo azimuthal velocity E° 0radial electric fieldr u mass to change ratio viii INTRODUCTION The future

  8. Tribochemistry and superlubricity induced by hydrogen ions.

    PubMed

    Li, Jinjin; Zhang, Chenhui; Sun, Liang; Lu, Xinchun; Luo, Jianbin

    2012-11-13

    Friction behavior of aqueous solution at macroscale is quite different from that at nanoscale. At macroscale, tribochemistry usually occurs between lubricant and friction surfaces in the running-in process due to a high contact pressure, and most such processes can lead to friction reduction. In the present work, we reported that the hydrogen ions in aqueous solution played an important role in tribochemistry in running-in process (friction reducing process), which could result in the friction coefficient reducing from 0.4 to 0.04 between Si(3)N(4) and glass surfaces at macroscale. It is found that the running-in process and low friction state are closely dependent on the concentration of hydrogen ions in the contact region between the two friction surfaces. The lubrication mechanism is attributed to tribochemical reaction occurring between hydrogen ions and surfaces in the running-in process, which forms an electrical double layer and hydration layer to lower friction force. Finally, the running-in process of H(3)PO(4) (pH = 1.5) was investigated, which could realize superlubricity with an ultralow friction coefficient of about 0.004.

  9. 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.

  10. 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)

  11. 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)

  12. Surface modification by molecular ions

    SciTech Connect

    Hanley, L.; Schultz, D. G.; Ada, E. T.

    1999-06-10

    There are several advantages in using molecular ions for surface modification. The modification can be confined to the uppermost layer of the surface, the molecular character of the ion can be imparted to the surface, and sputter yields are often higher. These effects are demonstrated by the use of mass selected ion beams incident on well characterized surfaces. Energy transfer is examined by detecting the masses and energies of ions scattered off surfaces and performing molecular dynamics simulations. Surface modification is followed by chemical analysis with x-ray photoelectron spectroscopy and surface mass spectrometry. TRIDYN monte carlo simulations are used to support some of the modification experiments. Energy transfer is examined for Si(CD{sub 3}){sub 3}{sup +} scattered off clean and hexanethiolate covered Au(111). Adsorbate desorption cross sections and substrate damage depths for NH{sub 3}/CO/Ni(111) are compared for 10-1000 eV isobaric atomic and polyatomic ions, Xe{sup +} and SF{sub 5}{sup +}. The surface chemical modification of polystyrene thin films by 10-100 eV SF{sub 5}{sup +} and C{sub 3}F{sub 5}{sup +} ions is also examined.

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

    SciTech Connect

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

    2016-02-15

    The functions of a biased plasma grid of a negative hydrogen (H{sup −}) 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{sup −} 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. 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.

  15. 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.

  16. 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.

  17. Plasma Transport in a Magnetic Multicusp Negative Hydrogen Ion Source

    DTIC Science & Technology

    1991-12-01

    1 :15 AFIT/DS/ENP/91 -02 exic PLASMA TRANSPORT IN A MAGNETIC MULTICUSP NEGATIVE HYDROGEN ION kc.esioii Fo- SOURCE DISSERTATION P-1 TA~3 Ricky G. Jones... MULTICUSP NEGATIVE HYDROGEN ION SOURCE DISSERTATION Presented to the Faculty of the School of Engineering of the Air Force Institute of Technology Air...Approved for public release; distributio, unlimited AFIT/DS/ENP/91-02 PLASMA TRANSPORT IN A MAGNETIC MULTICUSP NEGATIVE HYDROGEN ION SOURCE Hicky G. Jones

  18. Upgradation of bauxite by molecular hydrogen and hydrogen plasma

    NASA Astrophysics Data System (ADS)

    Parhi, B. R.; Sahoo, S. K.; Mishra, S. C.; Bhoi, B.; Paramguru, R. K.; Satapathy, B. K.

    2016-10-01

    An approach was developed to upgrade the bauxite ore by molecular hydrogen and hydrogen plasma. A gibbsite-type bauxite sample was obtained from National Aluminium Company (NALCO), Odisha, India. The obtained sample was crushed and sieved (to 100 μm) prior to the chemical analysis and grain-size distribution study. The bauxite sample was calcined in the temperature range from 500 to 700°C for different time intervals to optimize the conditions for maximum moisture removal. This process was followed by the reduction of the calcined ore by molecular hydrogen and hydrogen plasma. Extraction of alumina from the reduced ore was carried out via acid leaching in chloride media for 2 h at 60°C. X-ray diffraction, scanning electron microscopy, thermogravimetry in conjunction with differential scanning calorimetry, and Fourier transform infrared spectroscopy were used to determine the physicochemical characteristics of the material before and after extraction. Alumina extracted from the reduced ore at the optimum calcination temperature of 700°C and the optimum calcination time of 4 h is found to be 90% pure.

  19. Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions.

    PubMed

    Mondal, Barnali; Zhang, Tingting; Prabhakar, Rajeev; Captain, Burjor; Ramamurthy, V

    2014-11-01

    A difference in photobehavior and molecular packing between hydrated and anhydrous crystals of protonated trans-stilbazoles has been identified. While stilbazoles are not photoreactive in the crystalline state, upon protonation with HCl in the solid state they dimerized to a single dimer (anti-head-tail) when exposed to UV light. In these photoreactive crystals the protonated stilbazole molecules are arranged in a ladder-like format with the rungs made up of water molecules and chloride ions. A combination of water and chloride ion holds the protonated trans-stilbazoles through either N-HO or N-HCl(-) interactions. Anhydrous protonated stilbazole crystals prepared by heating the 'wet' crystals under reduced pressure were inert upon exposure to UV light. As per X-ray crystal structure analyses these light stable crystals did not contain water molecules in their lattice. The current investigation has established that water molecules are essential for photodimerization of crystalline protonated trans-stilbazoles. To compare the reactivity of protonated trans-stilbazoles with that of protonated cis-stilbazoles, photoreactivity and packing arrangement of cis-4-iodo stilbazole·HCl salt was examined. This molecule in the crystalline state only isomerized to the trans isomer and did not dimerize. Thus, while the trans isomer dimerized and did not isomerize, the cis isomer only isomerized and did not dimerize in the crystalline state. To probe the role of cationπ interaction in the packing of protonated trans-stilbazoles, energies of various types of packing in the gas phase were estimated by MP-2 calculations and cationπ interaction was found to be unimportant in the packing of protonated trans-stilbazole crystals investigated here.

  20. Components in interstellar molecular hydrogen

    NASA Technical Reports Server (NTRS)

    Spitzer, L., Jr.; Morton, W. A.

    1976-01-01

    Results are reported for precise spectrophotometric measurements of the profiles of selected Lyman absorption lines produced by hydrogen molecules in various rotational levels along the line of sight to 13 stars which have shown some evidence for an increase in line width with increasing rotational quantum number (J). The line profiles were measured by multiple scans with the Copernicus satellite telescope. Based on analysis of the radial velocities, derivations of the column densities, and line-profile fitting, the following conclusions are made: (1) the increase in interstellar H2 line width with increasing J results from the presence of the most shortward component, which is relatively weak at low J but becomes more important at higher J; (2) the relative column densities found for the different J levels in each component may be fitted by a theoretical model in which rotational excitation is due to absorption of UV photons followed by radiative quadrupole spontaneous transitions or collisionally induced downward transitions between different J levels; (3) the atomic hydrogen density is between 300 and 1000 per cu cm in the most shortward component for each of three stars; (4) the approaching gas which produces each shortward component must be in the form of thin sheets; and (5) the sheets are the compressed gas behind a shock front moving through the interstellar medium.

  1. The hydrogen perturbation in molecular connectivity computations.

    PubMed

    Pogliani, Lionello

    2006-05-01

    A new algorithm for the delta(v) number, the basic parameter of molecular connectivity indices, is proposed. The new algorithm, which is centered on graph concepts like complete graphs and general graphs, encodes the information of the bonded hydrogen on different atoms through a perturbation parameter that makes use of no new graph concepts. The model quality of the new algorithm is tested with 13 properties of seven different classes of compounds, as well as with composite classes of compounds with the same property and with composite properties of the same class of compounds. Chosen properties and classes of compounds display different percentage of bonded hydrogen atoms, which allow a checking of the importance of this parameter. A comparison is drawn with previous results with zero contribution for the hydrogen perturbation as well as among results obtained by changing the number of compounds of a property but keeping constant the percentage of hydrogen atoms. Results underline the importance of the property as well as the importance of the number of compounds in determining the level of the hydrogen perturbation. Molecular connectivity terms are in some cases more critical than the combination of indices in detecting the perturbation introduced by the hydrogen atoms. (c) 2006 Wiley Periodicals, Inc.

  2. Hydrogen-bonding directed crystal engineering of some molecular solids

    NASA Astrophysics Data System (ADS)

    Xue, Feng

    2000-10-01

    The design of crystalline clathrates and microporous solids is a contemporary goal in crystal engineering, in which hydrogen bonds play a central role because of their strength, directionality and flexibility. We have constructed various layer- and channel-type host structures by using hydrogen-bonding interactions. A novel hydrogen-bonded supramolecular rosette structure is generated from guanidinium and hydrogen carbonate ions in (1) and ( 2). The rosettes are fused into linear ribbons, which are cross-linked by terephthalate or 4-nitrobenzoate ions functioning as hydrogen-bond acceptors, resulting in anionic host layers with tetra-n-butylammonium guest species sandwiched between them. In (3) ˜ (6), new crystalline adducts of tetraalkylammonium terephthalate/trimesate with urea and water molecules result from hydrogen-bond directed assembly of complementary acceptors and donors that generate anionic channel- and layer-type host lattices for the accommodation of bulky hydrophobic cations. Some 4,4'-disubstituted biphenyls manifest their robustness and flexibility as supramolecular building blocks to construct host structures. 4,4'-biphenyl dicarboxylate ion has a strong tendency in generating ladder-type structure in (7) ˜ (10) due to its rigidity and effectiveness as a bifunctional hydrogen-bond acceptor. In (11) ˜ (15), 4,4 '-dicyanobiphenyl, 4,4'-bipyridine-N,N '-dioxide and 4,4'-dinitrobiphenyl exhibit a constructive interplay of strong and weak hydrogen bond functionalities that generate robust synthons. 4-Tritylbenzoic acid crystallizes via the carboxyl dimer supramolecular synthon to produce a wheel-and-axle host lattice that includes different aromatic solvents in its microporous framework in (16) ˜ (25 ), in which the host architecture is robust and yet adaptive. Based on the trigonal symmetry of 2,4,6-tris-4-(halo-phenoxy)-1,3,5-triazines (halo = chloro, bromo) and the Br3 or Cl3 supramolecular synthon, a new hexagonal host lattice has been designed

  3. 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

  4. 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.

  5. 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.

  6. Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures.

    PubMed

    Choi, Jun-Ho; Cho, Minhaeng

    2014-10-21

    Graph theory in mathematics and computer science is the study of graphs that are structures with pairwise connections between any objects. Here, the spectral graph theory and molecular dynamics simulation method are used to describe both morphological variation of ion aggregates in high salt solutions and ion effects on water hydrogen-bonding network structure. From the characteristic value analysis of the adjacency matrices that are graph theoretical representations of ion clusters, ion networks, and water H-bond structures, we obtained the ensemble average eigenvalue spectra revealing intricate connectivity and topology of ion aggregate structure that can be classified as either ion cluster or ion network. We further show that there is an isospectral relationship between the eigenvalue spectra of ion networks in high KSCN solutions and those of water H-bonding networks. This reveals the isomorphic relationship between water H-bond structure and ion-ion network structure in KSCN solution. On the other hand, the ion clusters formed in high NaCl solutions are shown to be graph-theoretically and morphologically different from the ion network structures in KSCN solutions. These observations support the bifurcation hypothesis on large ion aggregate growth mechanism via either ion cluster or ion network formation. We thus anticipate that the present spectral graph analyses of ion aggregate structures and their effects on water H-bonding network structures in high salt solutions can provide important information on the specific ion effects on water structures and possibly protein stability resulting from protein-water interactions.

  7. Vibrational molecular modulation in hydrogen

    NASA Astrophysics Data System (ADS)

    Huang, Shu Wei; Chen, Wei-Jan; Kung, A. H.

    2006-12-01

    Detailed numerical modeling of using the vibrational coherence of H2 for molecular modulation is presented. The focus of the calculation is on a strongly driven system aimed at producing many sidebands in the presence of Doppler broadening and the effects of collisions at room temperature. It is shown that Dicke narrowing that reduces the Doppler width plays a critical role in high order sideband generation in room temperature H2 . In addition, the calculation shows that generation of many sidebands favors the phased state as has been reported in all gas phase experiments and is primarily a consequence of the Stark shifts that result from the applied high intensities. The influence of self-focusing in the gas medium that has been conjectured in previous studies is only secondary. The numerical results agree with experimental data obtained in our laboratory, where we have succeeded in generating collinearly propagating Raman sidebands with wavelengths that range from 2216nm in the infrared to 133nm in the vacuum ultraviolet. The frequencies covered by these sidebands span over four octaves for a total of more than 70600cm-1 in the optical region of the spectrum.

  8. 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

  9. Atomic diffusion in solid molecular hydrogen.

    PubMed

    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.

  10. 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.

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

    SciTech Connect

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

    2016-02-15

    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{sup +} 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{sup −} beam from a 2.45 GHz microwave driven H{sup −} 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.

  12. 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.

  13. 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.

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

    DTIC Science & Technology

    2016-06-06

    chamber is the...system. Molecular and/or atomic ions that have been produced by laser ablation of a solid target are trapped in the middle chamber of... clouds of Ba+ ions and Ca atoms. Due to the strong Coulomb interaction, the Ba+ ions quickly cool the molecular ion translation motion, while

  15. Angular distribution of low-energy electron emission in collisions of 6-MeV/u bare carbon ions with molecular hydrogen: Two-center mechanism and interference effect

    NASA Astrophysics Data System (ADS)

    Misra, Deepankar; Kelkar, A.; Kadhane, U.; Kumar, Ajay; Singh, Y. P.; Tribedi, Lokesh C.; Fainstein, P. D.

    2007-05-01

    We report the energy and angular distribution of electron double differential cross sections (DDCS) in collision of 6-MeV/uC6+ ions with molecular hydrogen. We explain the observed distributions in terms of the two-center effect and the Young-type interference effect. The secondary electrons having energies between 1 and 1000eV are detected at about 10 different emission angles between 30° and 150° . The measured data are compared with the state-of-the-art continuum distorted wave-eikonal initial state and the first Born model calculations which use molecular wave function. The single differential cross sections are derived and compared with the theoretical predictions. The oscillations due to the interference effect are derived in the DDCS ratios using theoretical cross sections for the atomic H target. The effect of the atomic parameters on the observed oscillations is discussed. An evidence of interference effect has also been shown in the single differential cross section. The electron energy dependence of the forward-backward asymmetry parameter shows a monotonically increasing behavior for an atomic target, such as He, which could be explained in terms of the two-center effect only. In contrast, for the molecular H2 the asymmetry parameter reveals an oscillatory behavior due to the Young-type interference effect superimposed with the two-center effect. The asymmetry parameter technique provides a self-normalized method to reveal the interference oscillation which does not require either a theoretical model or complementary measurements on the atomic H target.

  16. 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.

  17. Mechanisms of Multiphoton Dissociation of Molecular Ions.

    DTIC Science & Technology

    1981-04-30

    dissociation energy and are thus re- Thus, some small fraction of all ions produced in our moved from the beam by unimolecular decomposition. source probably...AD-A099 121 SRI INTERNATIONAL MENLO PARK CA F/6 7/5 MECHANISMS OF MULTIPHOTON DISSOCIATION OF MOLECULAR IONS, U) APR 81 M J COGGIOLA. J R PETERSON, P...Final Report MECHANISMS OF MULTIPHOTON DISSOCIATION OF MOLECULAR IONS By: Michael J. Coggiola, Project Leader James R. Peterson, Project Supervisor

  18. 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.

  19. Ionic requirements of proximal tubular sodium transport. II. Hydrogen ion.

    PubMed

    Green, R; Giebisch, G

    1975-11-01

    Simultaneous perfusion to proximal convoluted tubules and peritubular capillaries was used to study the effects of different perfusion fluids on sodium reabsorption and hydrogen secretion, which was calculated as bicarbonate reabsorption and titratable acid. Results show that sodium reabsorption was not tightly coupled to hydrogen secretion. Bicarbonate stimulates both sodium reabsorption and hydrogen secretion, but Tris stimulates only sodium reabsorption. Imposing an adverse chloride gradient across the proximal tubule (C1- peritubular greater than C1- luminal) decreased sodium reabsorption but did not diminish hydrogen secretion. Diamox inhibited both net sodium and hydrogen transport. It is concluded that there is not firm linkage between sodium reabsorption and hydrogen secretion and that bicarbonate probably stimulates sodium transport by a number of mechanisms, including an effect on the sodium transport unrelated to its ability to increase hydrogen ion secretion.

  20. 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

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

    SciTech Connect

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

    2016-02-15

    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 (C{sub 4}H{sub 12}B{sub 10}O{sub 4}) 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 4PH{sub 3} = P{sub 4} + 6H{sub 2}; generated molecular phosphorous in a pure gaseous process was then injected into the HCEI Calutron-Bernas ion source, from which P{sub 4}{sup +} ion beams were extracted. Results from devices and some additional concepts are described.

  2. Secondary ion mass spectrometry: Polyatomic and molecular ion emission

    NASA Astrophysics Data System (ADS)

    Colton, Richard J.; Ross, Mark M.; Kidwell, David A.

    1986-03-01

    Secondary ion mass spectrometry (SIMS) has become a diverse tool for the study of many substances such as metals, semiconductors, inorganic compounds and organic compounds, including polymers and biomolecules. This paper discusses the formation and emission of polyatomic and molecular ions from surfaces of these materials. The mass, energy, and abundance distribution of cluster ions emitted from various solids — Van der Waals, molecular, metallic, ionic and covalent — are compared. Trends in their emission patterns are discussed in terms of a recombination or a direct emission mechanism. For example, the ion abundance of cluster ions sputtered from metals decreases monotonically with increasing cluster size due to a decreasing formation probability for large clusters. The emission from metal oxides, however, shows a broad distribution of M mO ±n cluster ions whose formation can be described by both recombination and direct emission mechanisms. Covalently bonded molecules tend to eject as intact species. The emission of molecular ions is also discussed with respect to the method of ionization and the various sample preparation and matrix-assisted and derivatization procedures used. For example, the emission of molecular ions from metal surfaces is strongly influenced by the nature of the adsorption site; and matrix-assisted and derivatization procedures enhance the ionization efficiency of the analyte.

  3. Molecular ions in the F2 layer.

    NASA Technical Reports Server (NTRS)

    Rishbeth, H.; Bauer, P.; Hanson, W. B.

    1972-01-01

    Data on ion concentrations at heights of 400-500 km, obtained by the OGO VI satellite, suggest that the O(+) and molecular ion concentrations are sometimes anticorrelated. To assist in explaining this phenomenon, a table of the chemical reactions most likely to control the molecular ion concentrations is drawn up, and its validity tested with the aid of data from rocket-borne mass spectrometers at heights of 220-400 km. The anticorrelation of O(+) and NO(+) ions by day is thought to be due to the importance of a reaction between N2(+) ions and O atoms; the main source of N2(+) above 300 km is probably charge-exchange between N2 and O(+), the latter being produced by photoionization. However, at night another source of NO(+) ions is required, which may be N(+) ions that are either stored in the magnetosphere or are produced from He(+) and N2.

  4. 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.

  5. 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.

  6. Gas feeding molecular phosphorous ion source for semiconductor implanters

    NASA Astrophysics Data System (ADS)

    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 × 105, P4/P ˜ 1021). 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.

  7. 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.

  8. Unresolved problems in cesiation processes of negative hydrogen ion sources

    NASA Astrophysics Data System (ADS)

    Wada, Motoi

    2013-09-01

    Attempts are being made to optimize negative hydrogen (H-) ion current by introducing Cs into an ion source, but there are some unanswered questions in properly handling Cs to realize stable extraction of H- ion beams. For example, Cs amount to optimize H- production often becomes much larger than the amount predicted to realize partial monolayer of Cs on the source wall. Additional charge of Cs into a source to recover reduced H- current by continuous operation does not necessarily realize the original value. Beam intensity of H- changes with the impurity content in the ion source. The purpose of the present paper is to list up these uncertainties and unknown factors in negative ion source performance operated with Cs. The paper tries to identify possible mechanisms causing these problems by running a simulation code ACAT (Atomic Collision in Amorphous Target). The code predicts that glancing injection of hydrogen ions doubles the numbers of both reflection coefficients and ion induced desorption yields from those for the normal incidence. It also indicates smaller hydrogen desorption yields for thick layer of adsorbed hydrogen on the surface. These results are compared with experimental data obtained in UHV conditions.

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

    SciTech Connect

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

    2016-02-15

    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 (H{sub 2}), the ion beam contained three species: H{sup +}, H{sub 2}{sup +}, and H{sub 3}{sup +}. For all experimental conditions, the fraction of H{sub 2}{sup +} 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{sup +} and H{sub 3}{sup +} 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{sup +} fraction in ion beam. The maximum fraction of H{sup +} 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 H{sub 3}{sup +} fraction in the beam. At optimum parameters, the fraction of H{sub 3}{sup +} ions reached 60% of the total ion beam current.

  10. Determination of the diffusion coefficient of hydrogen ion in hydrogels.

    PubMed

    Schuszter, Gábor; Gehér-Herczegh, Tünde; Szűcs, Árpád; Tóth, Ágota; Horváth, Dezső

    2017-05-17

    The role of diffusion in chemical pattern formation has been widely studied due to the great diversity of patterns emerging in reaction-diffusion systems, particularly in H(+)-autocatalytic reactions where hydrogels are applied to avoid convection. A custom-made conductometric cell is designed to measure the effective diffusion coefficient of a pair of strong electrolytes containing sodium ions or hydrogen ions with a common anion. This together with the individual diffusion coefficient for sodium ions, obtained from PFGSE-NMR spectroscopy, allows the determination of the diffusion coefficient of hydrogen ions in hydrogels. Numerical calculations are also performed to study the behavior of a diffusion-migration model describing ionic diffusion in our system. The method we present for one particular case may be extended for various hydrogels and diffusing ions (such as hydroxide) which are relevant e.g. for the development of pH-regulated self-healing mechanisms and hydrogels used for drug delivery.

  11. Hydrogen/deuterium exchange of myoglobin ions in a linear quadrupole ion trap.

    PubMed

    Mao, Dunmin; Ding, Chuanfan; Douglas, D J

    2002-01-01

    The hydrogen/deuterium (H/D) exchange of gas-phase ions of holo- and apo-myoglobin has been studied by confining the ions in a linear quadrupole ion trap with D(2)O or CD(3)OD at a pressure of several mTorr. Apo-myoglobin ions were formed by collision-induced dissociation of holo-myoglobin ions between the orifice and skimmer of the ion sampling system. The exchange takes place on a time scale of seconds. Earlier cross section measurements have shown that holo-myoglobin ions can have more compact structures than apo-myoglobin. Despite this, both holo-myoglobin and apo-myoglobin in charge states +8 to +14 are found to exchange nearly the same number of hydrogens (ca. 103) in 4 s. It is possible the ions fold or unfold to new conformations on the much longer time scale of the exchange experiment compared with the cross section measurements.

  12. Molecular hydrogen in a-Si: H

    NASA Astrophysics Data System (ADS)

    Carlos, W. E.; Taylor, P. C.

    1982-01-01

    Recently Conradi and Norberg have proposed that a small density of molecular hydrogen in a-Si: H films provides the relaxation mechanism which is responsible for a minimum in the proton spin-lattice relaxation time T1 at about 30 K. Although we are unable to observe an NMR line attributable to the H2, we are able to observe the conversion of the H2 molecules from the ortho state to the para state at 4.2 K. The process is bimolecular with a rate constant of 0.010 h-1. The existence of a large number of sites able to trap such a small molecule may provide an important insight into the defect structure of these films.

  13. Molecular Hydrogen as a Neuroprotective Agent

    PubMed Central

    Iketani, Masumi; Ohsawa, Ikuroh

    2017-01-01

    Oxidative stress and neuroinflammation cause many neurological disorders. Recently, it has been reported that molecular hydrogen (H2) functions as an antioxidant and anti-inflammatory agent. The routes of H2 administration in animal model and human clinical studies are roughly classified into three types, inhalation of H2 gas, drinking H2-dissolved water, and injection of H2-dissolved saline. This review discusses some of the remarkable progress that has been made in the research of H2 use for neurological disorders, such as cerebrovascular diseases, neurodegenerative disorders, and neonatal brain disorders. Although most neurological disorders are currently incurable, these studies suggest the clinical potential of H2 administration for their prevention, treatment, and mitigation. Several of the potential effectors of H2 will also be discussed, including cell signaling molecules and hormones that are responsible for preventing oxidative stress and inflammation. Nevertheless, further investigation will be required to determine the direct target molecule of H2. PMID:27281176

  14. 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.

  15. ROLE OF FERREDOXIN IN THE METABOLISM OF MOLECULAR HYDROGEN.

    PubMed

    VALENTINE, R C; WOLFE, R S

    1963-05-01

    Valentine, R. C. (University of Illinois, Urbana) and R. S. Wolfe. Role of ferredoxin in the metabolism of molecular hydrogen. J. Bacteriol. 85:1114-1120. 1963.-The metabolism of molecular hydrogen by Clostridium pasteurianum, Micrococcus lactilyticus (Veillonella alcalescens), and several other anaerobic bacteria was studied. Oxidation of hydrogen, using several electron-accepting substrates including triphosphopyridine nucleotide, uric acid, xanthine, nitrite, and hydroxylamine, required ferredoxin in conjunction with hydrogenase. Evolution of hydrogen from pyruvate, alpha-ketoglutarate, hypoxanthine, and dithionite was mediated by ferredoxin. On the basis of these findings, a unitary hypothesis for biological hydrogen evolution is proposed in which ferredoxin plays a key role.

  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. 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

  18. 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

  19. Photodetachment of hydrogen negative ions with screened Coulomb interaction

    SciTech Connect

    Zhang, Song Bin; Chen, Xiang Jun; Wang, Jian Guo; Janev, R. K.; Qu, Yi Zhi

    2010-06-15

    The effects of Coulomb interaction screening on photodetachment cross sections of hydrogen negative ions below the n =2 excitation threshold is investigated by using the R-matrix method with pseudostates. The contributions of Feshbach and shape resonances to H{sup -} photodetachment cross section are presented when screening length (D) varies from D = {infinity} to D = 4.6 a.u. It is found that the interaction screening has dramatic effects on the photodetachment cross sections of hydrogen negative ions in the photoelectron energy region around the n = 2 excitation threshold by strongly affecting the evolution of near-threshold resonances.

  20. Carbon-based ion and molecular channels

    NASA Astrophysics Data System (ADS)

    Sint, Kyaw; Wang, Boyang; Kral, Petr

    2008-03-01

    We design ion and molecular channels based on layered carboneous materials, with chemically-functionalized pore entrances. Our molecular dynamics simulations demonstrate that these ultra-narrow pores, with diameters around 1 nm, are highly selective to the charges and sizes of the passing (Na^+ and Cl^-) ions and short alkanes. We demonstrate that the molecular flows through these pores can be easily controlled by electrical and mechanical means. These artificial pores could be integrated in fluidic nanodevices and lab-on-a-chip techniques with numerous potential applications. [1] Kyaw Sint, Boyang Wang and Petr Kral, submitted. [2] Boyang Wang and Petr Kral, JACS 128, 15984 (2006).

  1. Method for fabricating MNOS structures utilizing hydrogen ion implantation

    NASA Astrophysics Data System (ADS)

    Saks, N. S.

    1984-05-01

    An improved method for reducing the density of electronic trapping states and fixed insulator charge in the thin oxide layer of an MNOS structure is discussed. The method includes the steps of implanting hydrogen ions in field region of the oxide layer and annealing the MNOS structure at 400 deg C to cause the ions to diffuse laterally into the gate region of the oxide layer.

  2. 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.

  3. 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.

  4. Review of Negative Hydrogen Ion Sources

    DTIC Science & Technology

    1990-09-01

    250 mA/cm 2 Second Symposium (1980) BNL 51304, with reduced e/H" ratios. At high cesium levels, where extraction Third Symposium ( 1983 ) ABp Conf...Sym. on Ion Sources and Formation of Ion Beams, Typically the accelerator usage has stressed duty factor, Berkeley, LBL -3399 (1974) VIII-1. reliability...source and for low-duty usage the lifetime can be NS-30 ( 1983 ) 2743. many months to a year as witnessed by operating magnetrons. 13. H. S. Zhang, G.-G

  5. 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.

  6. 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.

  7. Hydrogen forming reaction process

    SciTech Connect

    Marianowski, L.G.; Fleming, D.K.

    1989-03-07

    A hydrogen forming process is described, comprising: conducting in a hydrogen production zone a chemical reaction forming mixed gases comprising molecular hydrogen; contacting one side of a hydrogen ion porous and molecular gas nonporous metallic foil with the mixed gases in the hydrogen production zone; dissociating the molecular hydrogen to ionic hydrogen on the one side of the metallic foil; passing the ionic hydrogen through the metallic foil to its other side; and withdrawing hydrogen from the other side of the metallic foil, thereby removing hydrogen from the hydrogen production zone.

  8. 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.

  9. 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.

  10. Localization of Hydrogen Ion and Chloride Ion Fluxes in Nitella

    PubMed Central

    Spear, Donald G.; Barr, June K.; Barr, C. E.

    1969-01-01

    Alternating bands of acid and base formation have been detected along the length of the internodal cell of Nitella clavata when it is illuminated, while in the dark this phenomenon is minimal. Chloride influx occurs only or largely in the acid-extruding regions, and this is also a light-dependent ion movement. Chloride efflux is slightly dependent on illumination and is not localized as are H+ efflux and Cl- influx. The results obtained support Kitasato's (1968) proposal that a large passive H+ influx is balanced by an active efflux of this ion. Transport mechanisms suggested by the correlations of Cl- and HCO3- influxes with H+ extrusion are discussed. PMID:5806597

  11. 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.

  12. Application of molecular techniques on heterotrophic hydrogen production research.

    PubMed

    Li, R Y; Zhang, T; Fang, H H P

    2011-09-01

    This paper reviews the application of molecular techniques in heterotrophic hydrogen production studies. Commonly used molecular techniques are introduced briefly first, including cloning-sequencing after polymerase chain reaction (PCR), denaturing gradient gel electrophoresis (DGGE), terminal-restriction fragment length polymorphism (T-RFLP), fluorescence in situ hybridization (FISH) and quantitative real-time PCR. Application of the molecular techniques in heterotrophic hydrogen production studies are discussed in details, focusing on identification of new isolates for hydrogen production, characterization of microbial compositions in bioreactors, monitoring microbial diversity variation, visualization of microbial distribution in hydrogen-producing granular sludge, and quantification of various microbial populations. Some significant findings in recent hydrogen production studies with the application of molecular techniques are discussed, followed by a research outlook of the heterotrophic biohydrogen field.

  13. 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

  14. 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.

  15. Electron impact excitation of molecular hydrogen

    DOE PAGES

    Zammit, Mark Christian; Savage, Jeremy S.; Fursa, Dmitry V.; ...

    2017-02-06

    Here, we report the electron impact integrated and differential cross sections for excitation to the b 3Σmore » $$+\\atop{u}$$, a 3Σ$$+\\atop{g}$$, c 3Πu, B 1Σ$$+\\atop{u}$$, E, F 1Σ$$+\\atop{g}$$, C 1Πu, e 3Σ$$+\\atop{u}$$, h 3Σ $$+\\atop{g}$$, d 3Πu, B'' 1Σ$$+\\atop{u}$$ , D 1Πu, B'' 1Σ$$+\\atop{u}$$, and D' 1Πu states of molecular hydrogen in the energy range from 10 to 300 eV. Total scattering and total ionization cross sections are also presented. The calculations have been performed by using the convergent close-coupling method within the fixed-nuclei approximation. Detailed convergence studies have been performed with respect to the size of the close-coupling expansion and a set of recommended cross sections has been produced. Significant differences with previous calculations are found. Agreement with experiment is mixed, ranging from excellent to poor depending on the transition and incident energies.« less

  16. Electron-impact excitation of molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Zammit, Mark C.; Savage, Jeremy S.; Fursa, Dmitry V.; Bray, Igor

    2017-02-01

    We report the electron impact integrated and differential cross sections for excitation to the b 3Σu+ , a 3Σg+ , c 3Πu , B 1Σu+ , E ,F 1Σg+ , C 1Πu , e 3Σu+ , h 3Σg+ , d 3Πu , B'1Σu+ , D 1Πu , B''1Σu+ , and D'1Πu states of molecular hydrogen in the energy range from 10 to 300 eV. Total scattering and total ionization cross sections are also presented. The calculations have been performed by using the convergent close-coupling method within the fixed-nuclei approximation. Detailed convergence studies have been performed with respect to the size of the close-coupling expansion and a set of recommended cross sections has been produced. Significant differences with previous calculations are found. Agreement with experiment is mixed, ranging from excellent to poor depending on the transition and incident energies.

  17. Vibrationally Excited Molecular Hydrogen Near Herschel 36

    NASA Astrophysics Data System (ADS)

    Rachford, Brian L.; Snow, T. P.; Ross, T.

    2014-01-01

    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 ro-vibrational excitation of molecular hydrogen in material at a single velocity or very small range of velocities, most likely the largest ever seen in UV absorption spectra. While the velocities of the highly excited H2 lines are consistent within each observation, it appears that they underwent a ≈60 km s-1 redshift during the 3.6 years 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+ lines and several unusually broad Diffuse Interstellar Bands (DIBs) towards Herschel 36. Along with the H2 excitation, all of these findings appear to be related to the extreme environment within ˜0.1 pc of the massive young stellar system.

  18. 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.

  19. Ion energy distributions in silane-hydrogen plasmas

    SciTech Connect

    Hamers, E.A.G.; Sark, W.G.J.H.M. van; Bezemer, J.; Weg, W.F. van der; Goedheer, W.J.

    1996-12-31

    For the first time ion energy distributions (IED) of different ions from silane-hydrogen (SiH{sub 4}-H{sub 2}) RF plasmas are presented, i.e., the distributions of SiH{sub 3}{sup +}, SiH{sub 2}{sup +} and Si{sub 2}H{sub 4}{sup +}. The energy distributions of SiH{sub 3}{sup +} and SiH{sub 2}{sup +} ions show peaks, which are caused by a charge exchange process in the sheath. A method is presented by which the net charge density in the sheath is determined from the plasma potential and the energy positions of the charge exchange peaks. Knowing the net charge density in the sheath and the plasma potential, the sheath thickness can be determined and an estimation of the absolute ion fluxes can be made. The flux of ions can, at maximum, account for 10% of the observed deposition rate.

  20. 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.

  1. 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.

  2. Mean excitation energies for molecular ions

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  3. Combining ion mobility spectrometry with hydrogen-deuterium exchange and top-down MS for peptide ion structure analysis.

    PubMed

    Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Maleki, Hossein; Arndt, James R; Donohoe, Gregory C; Valentine, Stephen J

    2014-12-01

    The gas-phase conformations of electrosprayed ions of the model peptide KKDDDDIIKIIK have been examined by ion mobility spectrometry (IMS) and hydrogen deuterium exchange (HDX)-tandem mass spectrometry (MS/MS) techniques. [M+4H](4+) ions exhibit two conformers with collision cross sections of 418 Å(2) and 471 Å(2). [M+3H](3+) ions exhibit a predominant conformer with a collision cross section of 340 Å(2) as well as an unresolved conformer (shoulder) with a collision cross section of ~367 Å(2). Maximum HDX levels for the more compact [M+4H](4+) ions and the compact and partially-folded [M+3H](3+) ions are ~12.9, ~15.5, and ~14.9, respectively. Ion structures obtained from molecular dynamics simulations (MDS) suggest that this ordering of HDX level results from increased charge-site/exchange-site density for the more compact ions of lower charge. Additionally, a new model that includes two distance calculations (charge site to carbonyl group and carbonyl group to exchange site) for the computer-generated structures is shown to better correlate to the experimentally determined per-residue deuterium uptake. Future comparisons of IMS-HDX-MS data with structures obtained from MDS are discussed with respect to novel experiments that will reveal the HDX rates of individual residues.

  4. Combining Ion Mobility Spectrometry with Hydrogen-Deuterium Exchange and Top-Down MS for Peptide Ion Structure Analysis

    NASA Astrophysics Data System (ADS)

    Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Maleki, Hossein; Arndt, James R.; Donohoe, Gregory C.; Valentine, Stephen J.

    2014-12-01

    The gas-phase conformations of electrosprayed ions of the model peptide KKDDDDIIKIIK have been examined by ion mobility spectrometry (IMS) and hydrogen deuterium exchange (HDX)-tandem mass spectrometry (MS/MS) techniques. [M+4H]4+ ions exhibit two conformers with collision cross sections of 418 Å2 and 471 Å2. [M+3H]3+ ions exhibit a predominant conformer with a collision cross section of 340 Å2 as well as an unresolved conformer (shoulder) with a collision cross section of ~367 Å2. Maximum HDX levels for the more compact [M+4H]4+ ions and the compact and partially-folded [M+3H]3+ ions are ~12.9, ~15.5, and ~14.9, respectively. Ion structures obtained from molecular dynamics simulations (MDS) suggest that this ordering of HDX level results from increased charge-site/exchange-site density for the more compact ions of lower charge. Additionally, a new model that includes two distance calculations (charge site to carbonyl group and carbonyl group to exchange site) for the computer-generated structures is shown to better correlate to the experimentally determined per-residue deuterium uptake. Future comparisons of IMS-HDX-MS data with structures obtained from MDS are discussed with respect to novel experiments that will reveal the HDX rates of individual residues.

  5. 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...

  6. 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...

  7. 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...

  8. 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...

  9. 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...

  10. Bound-Free and Bound-Bound Spectroscopy of Cold Trapped Molecular Ions

    NASA Astrophysics Data System (ADS)

    Wester, Roland

    2016-06-01

    Cryogenic radiofrequency ion traps have become a versatile tool to study the spectroscopy and state-selected collision dynamics of molecular ions. Different types of action spectroscopy have been developed to obtain a precise and sensitive spectroscopic signature. In this talk I will give an introduction to molecular ion spectroscopy in multipole traps. Then I will present recent experimental and theoretical investigations from our group on photodetachment spectroscopy and state-selected collisions of cold OH- anions colliding with helium and hydrogen. Based on these results we performed high resolution terahertz spectroscopy on the two lowest rotational transitions of OD-. Work is in progress to extend the rotational spectroscopy to polyatomic molecular anions.

  11. Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study.

    PubMed

    Paschek, Dietmar; Golub, Benjamin; Ludwig, Ralf

    2015-04-07

    We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF). The triethylammonium-cation acts as a hydrogen-bond donor, being able to donate a single hydrogen-bond. Both, the methylsulfonate- and the triflate-anions can act as hydrogen-bond acceptors, which can accept multiple hydrogen bonds via their respective SO3-groups. In addition, replacing a methyl-group in the methylsulfonate by a trifluoromethyl-group in the triflate significantly weakens the strength of a hydrogen bond from an adjacent triethylammonium cation to the oxygen-site in the SO3-group of the anion. Our MD simulations show that these subtle differences in hydrogen bond strength significantly affect the formation of differently-sized hydrogen-bonded aggregates in these mixtures as a function of the mixture-composition. Moreover, the reported hydrogen-bonded cluster sizes can be predicted and explained by a simple combinatorial lattice model, based on the approximate coordination number of the ions, and using statistical weights that mostly account for the fact that each anion can only accept three hydrogen bonds.

  12. 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)

  13. Cassini finds molecular hydrogen in the Enceladus plume: Evidence for hydrothermal processes.

    PubMed

    Waite, J Hunter; Glein, Christopher R; Perryman, Rebecca S; Teolis, Ben D; Magee, Brian A; Miller, Greg; Grimes, Jacob; Perry, Mark E; Miller, Kelly E; Bouquet, Alexis; Lunine, Jonathan I; Brockwell, Tim; Bolton, Scott J

    2017-04-14

    Saturn's moon Enceladus has an ice-covered ocean; a plume of material erupts from cracks in the ice. The plume contains chemical signatures of water-rock interaction between the ocean and a rocky core. We used the Ion Neutral Mass Spectrometer onboard the Cassini spacecraft to detect molecular hydrogen in the plume. By using the instrument's open-source mode, background processes of hydrogen production in the instrument were minimized and quantified, enabling the identification of a statistically significant signal of hydrogen native to Enceladus. We find that the most plausible source of this hydrogen is ongoing hydrothermal reactions of rock containing reduced minerals and organic materials. The relatively high hydrogen abundance in the plume signals thermodynamic disequilibrium that favors the formation of methane from CO2 in Enceladus' ocean. Copyright © 2017, American Association for the Advancement of Science.

  14. Cassini finds molecular hydrogen in the Enceladus plume: Evidence for hydrothermal processes

    NASA Astrophysics Data System (ADS)

    Waite, J. Hunter; Glein, Christopher R.; Perryman, Rebecca S.; Teolis, Ben D.; Magee, Brian A.; Miller, Greg; Grimes, Jacob; Perry, Mark E.; Miller, Kelly E.; Bouquet, Alexis; Lunine, Jonathan I.; Brockwell, Tim; Bolton, Scott J.

    2017-04-01

    Saturn’s moon Enceladus has an ice-covered ocean; a plume of material erupts from cracks in the ice. The plume contains chemical signatures of water-rock interaction between the ocean and a rocky core. We used the Ion Neutral Mass Spectrometer onboard the Cassini spacecraft to detect molecular hydrogen in the plume. By using the instrument’s open-source mode, background processes of hydrogen production in the instrument were minimized and quantified, enabling the identification of a statistically significant signal of hydrogen native to Enceladus. We find that the most plausible source of this hydrogen is ongoing hydrothermal reactions of rock containing reduced minerals and organic materials. The relatively high hydrogen abundance in the plume signals thermodynamic disequilibrium that favors the formation of methane from CO2 in Enceladus’ ocean.

  15. Modelling the global tropospheric molecular hydrogen cycle

    NASA Astrophysics Data System (ADS)

    Pieterse, G.

    2013-01-01

    Would urban air quality and climate improve if we replaced the fossil fuels by molecular hydrogen (H2) as an energy carrier? A quantitative answer to this question requires a thorough understanding of the current role of H2 in the Earth’s atmosphere. On its own, H2 does not impact climate, as for example carbon dioxide or methane. However, increasing levels of H2 in the stratosphere can lead to increased ozone loss due to the formation of polar stratospheric clouds. Additionally, the atmospheric lifetime of methane could increase because both H2 and methane are removed by photochemical oxidation with the hydroxyl radical. Consequently, the lifetime of the strong greenhouse gas methane could be prolonged. During the last two decades, more and more experimental data have become available to put tighter constraints on the different sources and sinks that contribute to the global H2 cycle. However, the main removal process, dry deposition due to microbial/enzymatic decomposition of H2 in the soils, still has a rather large uncertainty between 40-99 Tg/yr globally. This is a highly uncertain number compared to the estimated overall amount of 136-166 Tg present in the troposphere. The photochemical removal of H2 from the atmosphere is estimated at 14-24 Tg/yr. Together with the estimates for the burden and dry deposition, this implies a tropospheric lifetime of H2 between 1.1-3.1 years. The atmospheric H2 is replenished by emissions from the Earth’s surfaces due to fossil fuel burning (5-25 Tg/yr), biomass burning (7-21 Tg/yr) and nitrogen fixation processes in the oceans (1-11 Tg/yr) and soils (0-11 Tg/yr). H2 is photochemically produced from methane (15-21 Tg/yr) and non-methane hydrocarbons (10-25 Tg/yr) in the atmosphere. These uncertainties suggest that at present, the global hydrogen cycle is poorly understood. However, this statement would do little justice to the scientific quality of most studies so far. The main purpose of the research in this thesis is to

  16. 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.

  17. 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.

  18. Capacitively coupled hydrogen plasmas sustained by tailored voltage waveforms: vibrational kinetics and negative ions control

    NASA Astrophysics Data System (ADS)

    Diomede, P.; Bruneau, B.; Longo, S.; Johnson, E.; Booth, J.-P.

    2017-07-01

    A comprehensive hybrid model of a hydrogen capacitively coupled plasma, including a detailed description of the molecular vibrational kinetics, has been applied to the study of the effect of tailored voltage waveforms (TVWs) on the production kinetics and transport of negative ions in these discharges. Two kinds of TVWs are considered, valleys-to-peaks and saw-tooth, with amplitude and slope asymmetry respectively. By tailoring the voltage waveform only, it is possible to exert substantial control over the peak density and position of negative ions inside the discharge volume. This control is particularly effective for saw-tooth waveforms. Insight into the mechanisms allowing this control is provided by an analysis of the model results. This reveals the roles of the vibrational distribution function and of the electron energy distribution and their correlations, as well as changes in the negative ion transport in the electric field when using different TVWs. Considering the chemical reactivity of H- ions, the possibility of a purely electrical control of the negative ion cloud in a reactor operating with a feedstock gas diluted by hydrogen may find interesting applications. This is the first study of vibrational kinetics in the context of TVWs in molecular gases.

  19. 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.

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

    PubMed

    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.

  1. Tritiated Water on Molecular Sieve without Hydrogen Production

    SciTech Connect

    Walters, R.T.

    2001-09-10

    Several molecular sieve beds loaded with tritiated water failed to generate hydrogen gas from tritium self-radiolysis at the expected rate. Preliminary gamma-ray irradiation experiments of 4A molecular sieve with varying amounts of oxygen in the over-gas evoke a quenching mechanism. The data suggest that the gas phase rate constant for the production of hydrogen gas is several orders of magnitude smaller than the third order rate constant for scavenging of radical fragments by oxygen.

  2. High brilliance multicusp ion source for hydrogen microscopy at SNAKE

    NASA Astrophysics Data System (ADS)

    Moser, M.; Reichart, P.; Carli, W.; Greubel, C.; Peeper, K.; Hartung, P.; Dollinger, G.

    2012-02-01

    In order to improve the lateral resolution of the 3D hydrogen microscopy by proton-proton scattering at the Munich microprobe SNAKE, we have installed a new multicusp ion source for negative hydrogen ions manufactured by HVEE at the Munich 14 MV tandem accelerator that boosts the proton beam brilliance with the potential to reduce the beam diameter at the focal plane of SNAKE. We measured a beam brilliance B = 27 A m -2 rad -2 eV -1 directly behind the ion source that is at the space charge limit for conventional ion sources. After preacceleration to in total 180 keV beam energy we measure a slightly reduced beam brilliance of B = 10 μA mm -2 mrad -2 MeV -1. For injection into the tandem accelerator, the extracted H --current of the multicusp source of 1 mA is reduced to about 10 μA because of radiation safety regulations and heating problems at the object slits of SNAKE. Due to beam oscillations and influences of the terminal stripper of the tandem we measured a reduced beam brilliance of 0.8 μA mm -2 mrad -2 MeV -1 in front of SNAKE at 25 MeV but still being nearly 10 times larger than measured with any other ion source.

  3. Hydrogen Ion-Molecule Isotopomer Collisions: Charge Transfer and Rearrangement

    NASA Astrophysics Data System (ADS)

    Wang, J. G.; Stancil, P. C.

    A survey of existing data for collisions of isotopes of hydrogen atoms, ions, and molecules is presented. The survey was limited to atom - diatom ionic collisions and to energies generally less than about 10 keV/u. The processes include particle-rearrangement and charge transfer, including both dissociative and non-dissociative channels, with an emphasis on state-to-state (or state-selected) data, where available. Since the last survey (Linder, Janev and Botero 1995), a small number of investigations for deuterium and tritium ion-diatom systems have been performed, with some involving state-resolved data, which include the initial-state-resolved and state-to-state processes. While some progress has been made since the last survey, the database involving hydrogen isotope collisional processes, both total and state- resolved, is far from complete.

  4. Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation.

    PubMed

    Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Tafreshian, Amirmahdi; Valentine, Stephen J

    2017-05-01

    Gas-phase hydrogen/deuterium exchange (HDX) using D2O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions. Graphical Abstract ᅟ.

  5. Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation

    NASA Astrophysics Data System (ADS)

    Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Tafreshian, Amirmahdi; Valentine, Stephen J.

    2017-03-01

    Gas-phase hydrogen/deuterium exchange (HDX) using D2O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions.

  6. Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation

    NASA Astrophysics Data System (ADS)

    Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Tafreshian, Amirmahdi; Valentine, Stephen J.

    2017-05-01

    Gas-phase hydrogen/deuterium exchange (HDX) using D2O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions.

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

    SciTech Connect

    Iordanova, Snejana Paunska, Tsvetelina

    2016-02-15

    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{sup +}, H{sub 2}{sup +}, and H{sub 3}{sup +}. 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 H{sub α} to H{sub β} 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.

  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. Energy loss of heavy ions in a dense hydrogen plasma

    NASA Astrophysics Data System (ADS)

    Dietrich, K.-G.; Hoffmann, D. H. H.; Wahl, H.; Haas, C. R.; Kunze, H.; Brandenburg, W.; Noll, R.

    1990-12-01

    The energy loss of heavy ions with an energy of 1.4 MeV/u in a hydrogen plasma has been measured. A 20 cm long z-pinch has been used as plasma target. Our data show a strong enhancement of the stopping power of the plasma compared to that of a cold gas with equal density. The results completely confirm the predictions of the standard stopping power model.

  10. 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…

  11. 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

  12. On the Intramolecular Hydrogen Bond in Solution: Car-Parrinello and Path Integral Molecular Dynamics Perspective.

    PubMed

    Dopieralski, Przemyslaw; Perrin, Charles L; Latajka, Zdzislaw

    2011-11-08

    The issue of the symmetry of short, low-barrier hydrogen bonds in solution is addressed here with advanced ab initio simulations of a hydrogen maleate anion in different environments, starting with the isolated anion, going through two crystal structures (sodium and potassium salts), then to an aqueous solution, and finally in the presence of counterions. By Car-Parrinello and path integral molecular dynamics simulations, it is demonstrated that the position of the proton in the intramolecular hydrogen bond of an aqueous hydrogen maleate anion is entirely related to the solvation pattern around the oxygen atoms of the intramolecular hydrogen bond. In particular, this anion has an asymmetric hydrogen bond, with the proton always located on the oxygen atom that is less solvated, owing to the instantaneous solvation environment. Simulations of water solutions of hydrogen maleate ion with two different counterions, K(+) and Na(+), surprisingly show that the intramolecular hydrogen-bond potential in the case of the Na(+) salt is always asymmetric, regardless of the hydrogen bonds to water, whereas for the K(+) salt, the potential for H motion depends on the location of the K(+). It is proposed that repulsion by the larger and more hydrated K(+) is weaker than that by Na(+) and competitive with solvation by water.

  13. [Conditions for the formation of molecular hydrogen by Citrobacter freundii].

    PubMed

    Zatsepin, S S

    1980-01-01

    Cell suspensions of Citrobacter freundii grown under anaerobic and aerobic conditions are capable of evolving molecular hydrogen. Hydrogen evolution is more active by the cells of anaerobic cultures in the exponential growth phase in the presence of reduced methylviologen or formate. The optimal temperature for hydrogen evolution from formate is about 40 degrees C, the optimal pH is 6.2 to 6.4. The presence of O2 in the gaseous phase inhibits hydrogen evolution by the cells; however the inhibition is incomplete and reversible. Nitrate also inhibits H2 formation from formate while fumarate does not inhibit the process.

  14. 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

  15. Towards quantum control of molecular ions

    NASA Astrophysics Data System (ADS)

    Hanneke, David; Kleiner, Edward; Frenett, Alexander

    2016-05-01

    Many atoms and molecules possess interesting spectroscopic transitions, but lack dissipative transitions useful for control and detection of internal states. In particular, molecules are candidates for quantum memories, low-temperature chemistry studies, tests of fundamental symmetries, and searches for time-variation of fundamental constants, but most lack a convenient cycling transition. By co-trapping a molecular ion with an atomic ion, the atom can provide all dissipation and detection. We present a system capable of such quantum control and report progress towards its use. We also present candidate molecules with analysis of potentially interesting transitions and systematic effects. This work is supported by the NSF and Amherst College.

  16. The deuterium content of atmospheric molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Gerst, Steven Gregory

    2000-09-01

    A new technique for the separation of molecular hydrogen (H2) from air and the determination of its deuterium (D) content is presented. A high-pressure air sample in an aluminum cylinder is condensed at -196°C, whereby H2 contained in the air sample is enriched in the gaseous headspace above the liquefied air. The H2-enriched headspace is bled into a vacuum extraction line where the H2 is oxidized to H2O for cryogenic isolation from the air stream. The captured water is reduced back to H2 for determination of its D/H ratio via isotope-ratio mass spectrometry (δD is reported in permil (‰) vs. Vienna Standard Mean Ocean Water, where δD = ((D/H)sample/(D/H) VSMOW - 1)*1000‰). Air samples for δD analyses were collected in November-December 1998 on a transect from Seattle, WA, 48°N, to McMurdo, Antarctica, 71°S (n = 19), and over a two-year interval on the Washington Coast, 48°N (n = 11), and Point Barrow, AK, 71°N (n = 6). Results indicate that the average δD of global atmospheric H2 is +130 +/- 4‰, with average δD values of +123 +/- 3‰ and +138 +/- 8‰ in the northern and southern hemispheres, respectively. Comparison of background and polluted samples in the Seattle area indicate the δD of H2 produced by anthropogenic activities (e.g. automobiles) is -1961 +/- 10‰. Laboratory combustion studies of pine needles and pine branches indicate that the δD of H2 emitted during biomass burning is -293 +/- 60‰. The results of field experiments (n = 6) using a large chamber to isolate a volume of air in contact with soil imply that the H2 removed during soil uptake has a δD value 57 +/- 24‰ lower than that of atmospheric H2. The constraints that these preliminary isotopic measurements place on the global H2 budget are limited by the unmeasured isotopic composition of photochemically produced H2, δDhν. However, the global H2 isotope balance implies that the average global value of δDhν must be +130‰, and this value is demonstrated to be

  17. Cycling of molecular hydrogen in subarctic Sweden

    NASA Astrophysics Data System (ADS)

    Ward, V. L.; Varner, R. K.; Steele, K.; Crill, P. M.

    2012-12-01

    Over the past decade, significant warming has caused organic-rich permafrost to thaw thereby increasing the amount of soil carbon available for decomposition. The release of greenhouse gases, such as methane (CH4), is predicted to also increase, resulting in a positive feedback cycle due to increased thaw caused by higher atmospheric temperatures. Little is known however about the effect of permafrost thaw on the release of molecular hydrogen (H2) from wetland ecosystems. Vegetated surfaces are thought to be sinks for atmospheric H2. However, as permafrost soils thaw and precipitation events become more frequent, resulting in an increase in inundated areas under anoxic conditions, soils could quickly shift from a sink of atmospheric H2 to a source. This project focused on the effect of changes in soil moisture following precipitation events on the consumption or release of H2 in a subarctic mire in the discontinuous permafrost region near Abisko, Sweden during July 2012. Different habitats were sampled using existing soil gas profiling arrays and a sipper device. In addition, soil temperature and pH data were collected as well as autochamber flux measurements of H2, carbon dioxide, and CH4. All sipper and soil gas profiling array samples were analyzed with a reduced gas (HgO) detector for H2 and a flame ionization detector for CH4. Methane data were collected at all sites and depths to better understand the tight coupling between H2 and CH4. On July 14th and 15th, the site received record precipitation for any 48 hour period. In a thawed Carex spp, dominated site, the concentration of H2 in porewater decreased substantially immediately after the precipitation and slightly more throughout the following week indicating a significant dilution event. A similar effect was observed in an Eriophorum dominated site; however, the behavior of CH4 at these two sites differed in that CH4 responded similarly to H2 after the precipitation event at the Carex spp. site, but CH4

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

    PubMed

    Rajabi, Khadijeh

    2015-02-07

    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.

  19. 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

  20. 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

  1. 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

  2. Ion channels: molecular targets of neuroactive insecticides.

    PubMed

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

    2005-11-01

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

  3. 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.

  4. 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.

  5. Evidence of molecular hydrogen trapped in two-dimensional layered titanium carbide-based MXene

    DOE PAGES

    Osti, Naresh C.; Naguib, Michael; Tyagi, Madhusudan; ...

    2017-07-17

    Two-dimensional transition metal carbides and nitrides (MXenes) are one of the largest and fastest growing families of materials. The presence of molecular hydrogen at ambient conditions in a MXene (Ti3C2Tx, where Tx represents a surface terminating species, including O, OH, and F) material is revealed here by inelastic and elastic neutron scatterings. The inelastic neutron-scattering spectrum measured at 5 K shows a peak at 14.6 meV, presenting a clear indication of the presence of parahydrogen in the MXene synthesized using 48% hydrofluoric acid and annealed at 110°C in vacuum prior to the measurement. An increase in the measurement temperature graduallymore » reduces the peak intensity and increases the peak width due to the mobility of the molecular hydrogen in confinement. The presence of molecular hydrogen is confirmed further from the observed elastic intensity drop in a fixed energy-window scan of elastic intensity measurements in the temperature range of 10–35 K. Using milder etching conditions, ion intercalation, or an increase in the annealing temperature all result in the absence of the trapped hydrogen molecules in MXene. Here, the results of this paper can guide the development of MXene materials with desired properties and improve our understanding of the behavior of MXenes in applications ranging from supercapacitors to hydrogen evolution reaction catalysis and hydrogen storage.« less

  6. Evidence of molecular hydrogen trapped in two-dimensional layered titanium carbide-based MXene

    NASA Astrophysics Data System (ADS)

    Osti, Naresh C.; Naguib, Michael; Tyagi, Madhusudan; Gogotsi, Yury; Kolesnikov, Alexander I.; Mamontov, Eugene

    2017-07-01

    Two-dimensional transition metal carbides and nitrides (MXenes) are one of the largest and fastest growing families of materials. The presence of molecular hydrogen at ambient conditions in a MXene (T i3C2Tx , where Tx represents a surface terminating species, including O, OH, and F) material is revealed here by inelastic and elastic neutron scatterings. The inelastic neutron-scattering spectrum measured at 5 K shows a peak at 14.6 meV, presenting a clear indication of the presence of parahydrogen in the MXene synthesized using 48 % hydrofluoric acid and annealed at 110 ∘C in vacuum prior to the measurement. An increase in the measurement temperature gradually reduces the peak intensity and increases the peak width due to the mobility of the molecular hydrogen in confinement. The presence of molecular hydrogen is confirmed further from the observed elastic intensity drop in a fixed energy-window scan of elastic intensity measurements in the temperature range of 10-35 K. Using milder etching conditions, ion intercalation, or an increase in the annealing temperature all result in the absence of the trapped hydrogen molecules in MXene. The results of this paper can guide the development of MXene materials with desired properties and improve our understanding of the behavior of MXenes in applications ranging from supercapacitors to hydrogen evolution reaction catalysis and hydrogen storage.

  7. 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.

  8. 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.

  9. Ion mobility analysis of molecular dynamics.

    PubMed

    Wyttenbach, Thomas; Pierson, Nicholas A; Clemmer, David E; Bowers, Michael T

    2014-01-01

    The combination of mass spectrometry and ion mobility spectrometry (IMS) employing a temperature-variable drift cell or a drift tube divided into sections to make IMS-IMS experiments possible allows information to be obtained about the molecular dynamics of polyatomic ions in the absence of a solvent. The experiments allow the investigation of structural changes of both activated and native ion populations on a timescale of 1-100 ms. Five different systems representing small and large, polar and nonpolar molecules, as well as noncovalent assemblies, are discussed in detail: a dinucleotide, a sodiated polyethylene glycol chain, the peptide bradykinin, the protein ubiquitin, and two types of peptide oligomers. Barriers to conformational interconversion can be obtained in favorable cases. In other cases, solution-like native structures can be observed, but care must be taken in the experimental protocols. The power of theoretical modeling is demonstrated.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Ion-molecule reactions and vibrational deactivation of H2/+/ ions in mixtures of hydrogen and helium

    NASA Technical Reports Server (NTRS)

    Theard, L. P.; Huntress, W. T., Jr.

    1974-01-01

    Use of ion cyclotron resonance methods to measure the thermal energy rate constants for a number of ion-molecule reactions involving hydrogen and hydrogen-helium mixtures. Assuming that the distribution of initial vibrational states in the H2(+) ion is a near-Franck-Condon distribution, the occurrence of collisional deactivation of vibrationally excited H2(+) ions by He atoms is identified, and an approximate rate constant for the deactivation process and its dependence on vibrational energy are given.

  16. Hydrogen permeation of carbon steel in weak alkaline solution containing hydrogen sulfide and cyanide ion

    SciTech Connect

    Yamakawa, K; Nishimura, R.

    1999-01-01

    The hydrogen permeation behavior of carbon steel (CS) was investigated electrochemically in weak alkaline solutions containing hydrogen sulfide (H{sub 2}S) with various cyanide ion (CN{sup {minus}}) concentrations under open-circuit conditions. Anodic and cathodic polarization behaviors of CS also were investigated under the same environmental conditions. Little hydrogen content (C{sub 0}) was detected in alkaline solutions without CN{sup {minus}}. However, when a small amount of CN was added in the alkaline solution, a rapid increase in C{sub 0} was observed after the induction time, which corresponded to a rapid decrease in rest potential. Surface abrasion also produced a similar increase in C{sub o} in the presence of CN{sup {minus}}. Results were explained in terms of formation and destruction of iron sulfide (FeS), soluble species of H{sub 2}S, and iron dissolution.

  17. Hydrogen-induced defects in ion-implanted Si

    NASA Astrophysics Data System (ADS)

    Socher, S.; Lavrov, E. V.; Weber, J.

    2012-09-01

    Single crystalline silicon implanted with 28Si ions and subsequently hydrogenated from an rf plasma at 200∘C is studied by Raman and photoluminescence spectroscopy. A broad Raman band at 3830 cm-1 previously assigned to the rovibrational transitions of hydrogen molecules trapped in Si multivacancies [Ishioka , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.60.10852 60, 10852 (1999)] reveals a complex line shape at 60 K. In contrast, our study correlates the Raman band to three different localized traps for hydrogen molecules which are identified from the dependence on the ion dose and annealing behavior. Each of these traps, which is saturated with H2, gives rise to three Raman transitions due to para- and ortho-H2. The H2 signals are shown to correlate with the Si-H vibrational modes at 1888, 1930, and 1964 cm-1. Ortho to para conversion rates of H2 at 77 K and room temperature were found to be 62±15 and 8±2 h, respectively.

  18. Hydrogen Tunneling above Room Temperature Evidenced by Infrared Ion Spectroscopy.

    PubMed

    Schäfer, Mathias; Peckelsen, Katrin; Paul, Mathias; Martens, Jonathan; Oomens, Jos; Berden, Giel; Berkessel, Albrecht; Meijer, Anthony J H M

    2017-04-26

    While hydrogen tunneling at elevated temperatures has, for instance, often been postulated in biochemical processes, spectroscopic proof is thus far limited to cryogenic conditions, under which thermal reactivity is negligible. We report spectroscopic evidence for H-tunneling in the gas phase at temperatures around 320-350 K observed in the isomerization reaction of a hydroxycarbene into an aldehyde. The charge-tagged carbene was generated in situ in a tandem mass spectrometer by decarboxylation of oxo[4-(trimethylammonio)phenyl]acetic acid upon collision induced dissociation. All ion structures involved are characterized by infrared ion spectroscopy and quantum chemical calculations. The charge-tagged phenylhydroxycarbene undergoes a 1,2-H-shift to the corresponding aldehyde with an half-life of about 10 s, evidenced by isomer-selective two-color (IR-IR) spectroscopy. In contrast, the deuterated (OD) carbene analogue showed much reduced 1,2-D-shift reactivity with an estimated half-life of at least 200 s under the experimental conditions, and provides clear evidence for hydrogen atom tunneling in the H-isotopologue. This is the first spectroscopic confirmation of hydrogen atom tunneling governing 1,2-H-shift reactions at noncryogenic temperatures, which is of broad significance for a range of (bio)chemical processes, including enzymatic transformations and organocatalysis.

  19. Spectroscopic Evidence for Clusters of Like-Charged Ions in Ionic Liquids Stabilized by Cooperative Hydrogen Bonding.

    PubMed

    Knorr, Anne; Stange, Peter; Fumino, Koichi; Weinhold, Frank; Ludwig, Ralf

    2016-02-16

    Direct spectroscopic evidence for hydrogen-bonded clusters of like-charged ions is reported for ionic liquids. The measured infrared O-H vibrational bands of the hydroxyethyl groups in the cations can be assigned to the dispersion-corrected DFT calculated frequencies of linear and cyclic clusters. Compensating the like-charge Coulomb repulsion, these cationic clusters can range up to cyclic tetramers resembling molecular clusters of water and alcohols. These ionic clusters are mainly present at low temperature and show strong cooperative effects in hydrogen bonding. DFT-D3 calculations of the pure multiply charged clusters suggest that the attractive hydrogen bonds can compete with repulsive Coulomb forces.

  20. 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.

  1. Negative hydrogen ion production in a helicon plasma source

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    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 × 1014 m-3 to 7 × 1015 m-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.

  2. 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.

  3. 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.

  4. 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.

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

    PubMed

    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.

  6. Spectroscopic studies of solvated hydrogen and hydroxide ions at aqueous surfaces.

    PubMed

    Tarbuck, Teresa L; Ota, Stephanie T; Richmond, Geraldine L

    2006-11-15

    Measuring the molecular properties of the surface of acidic and basic aqueous solutions is essential to understanding a wide range of important biological, chemical, and environmental processes on our planet. In the present studies, vibrational sum-frequency spectroscopy (VSFS) is employed in combination with isotopic dilution experiments at the vapor/water interface to elucidate the interfacial water structure as the pH is varied with HCl and NaOH. In acidic solutions, solvated proton species are seen throughout the interfacial region, and they alter the hydrogen bonding between water molecules in ways that reflect their depth in the interfacial region. At the higher frequencies of the OH stretch region, there is spectral evidence for solvated proton species residing in the topmost layers of the interfacial region. As reported in previous VSF studies, more strongly bound solvated proton species are observed at lower OH stretching frequencies. The solvated proton species that have stronger hydrogen bonding are similar in structure to those found in bulk acid solutions and likely reside somewhat deeper in the interfacial region. There is also evidence of OH stretching from solvated protons and relatively strong hydrogen bonding in the solvation sphere that is similar to other solvated ions. In contrast, water molecules solvating OH(-) ions show relatively weak hydrogen bonding and significantly less interfacial order. VSF spectra are acquired under multiple polarizations to provide crucial information for the interpretation of the spectra and for the determination of interfacial structure.

  7. Transition energies and polarizabilities of hydrogen like ions in plasma

    NASA Astrophysics Data System (ADS)

    Das, Madhusmita

    2012-09-01

    Effect of plasma screening on various properties like transition energy, polarizability (dipole and quadrupole), etc. of hydrogen like ions is studied. The bound and free state wave functions and transition matrix elements are obtained by numerically integrating the radial Schrodinger equation for appropriate plasma potential. We have used adaptive step size controlled Runge-Kutta method to perform the numerical integration. Debye-Huckel potential is used to investigate the variation in transition lines and polarizabilities (dipole and quadrupole) with increasing plasma screening. For a strongly coupled plasma, ion sphere potential is used to show the variation in excitation energy with decreasing ion sphere radius. It is observed that plasma screening sets in phenomena like continuum lowering and pressure ionization, which are unique to ions in plasma. Of particular interest is the blue (red) shift in transitions conserving (non-conserving) principal quantum number. The plasma environment also affects the dipole and quadrupole polarizability of ions in a significant manner. The bound state contribution to polarizabilities decreases with increase in plasma density whereas the continuum contribution is significantly enhanced. This is a result of variation in the behavior of bound and continuum state wave functions in the presence of plasma. We have compared the results with existing theoretical and experimental data wherever present.

  8. Transition energies and polarizabilities of hydrogen like ions in plasma

    SciTech Connect

    Das, Madhusmita

    2012-09-15

    Effect of plasma screening on various properties like transition energy, polarizability (dipole and quadrupole), etc. of hydrogen like ions is studied. The bound and free state wave functions and transition matrix elements are obtained by numerically integrating the radial Schrodinger equation for appropriate plasma potential. We have used adaptive step size controlled Runge-Kutta method to perform the numerical integration. Debye-Huckel potential is used to investigate the variation in transition lines and polarizabilities (dipole and quadrupole) with increasing plasma screening. For a strongly coupled plasma, ion sphere potential is used to show the variation in excitation energy with decreasing ion sphere radius. It is observed that plasma screening sets in phenomena like continuum lowering and pressure ionization, which are unique to ions in plasma. Of particular interest is the blue (red) shift in transitions conserving (non-conserving) principal quantum number. The plasma environment also affects the dipole and quadrupole polarizability of ions in a significant manner. The bound state contribution to polarizabilities decreases with increase in plasma density whereas the continuum contribution is significantly enhanced. This is a result of variation in the behavior of bound and continuum state wave functions in the presence of plasma. We have compared the results with existing theoretical and experimental data wherever present.

  9. Negative hydrogen ions in a linear helicon plasma device

    NASA Astrophysics Data System (ADS)

    Corr, Cormac; Santoso, Jesse; Samuell, Cameron; Willett, Hannah; Manoharan, Rounak; O'Byrne, Sean

    2015-09-01

    Low-pressure negative ion sources are of crucial importance to the development of high-energy (>1 MeV) neutral beam injection systems for the ITER experimental tokamak device. Due to their high power coupling efficiency and high plasma densities, helicon devices may be able to reduce power requirements and potentially remove the need for caesium. In helicon sources, the RF power can be coupled efficiently into the plasma and it has been previously observed that the application of a small magnetic field can lead to a significant increase in the plasma density. In this work, we investigate negative ion dynamics in a high-power (20 kW) helicon plasma source. The negative ion fraction is measured by probe-based laser photodetachment, electron density and temperature are determined by a Langmuir probe and tuneable diode laser absorption spectroscopy is used to determine the density of the H(n = 2) excited atomic state and the gas temperature. The negative ion density and excited atomic hydrogen density display a maximum at a low applied magnetic field of 3 mT, while the electron temperature displays a minimum. The negative ion density can be increased by a factor of 8 with the application of the magnetic field. Spatial and temporal measurements will also be presented. The Australian Research Grants Council is acknowledged for funding.

  10. 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.

  11. Molecular hydrogen: An inert gas turns clinically effective.

    PubMed

    Ostojic, Sergej M

    2015-06-01

    Molecular hydrogen (H2) appeared as an experimental agent in biomedicine approximately 40 years ago, yet the past 5 years seem to confirm its medicinal value in the clinical environment. H2 improves clinical end-points and surrogate markers in several clinical trials, from metabolic diseases to chronic systemic inflammatory disorders to cancer. However, less information is available concerning its medicinal properties, such as dosage and administration, or adverse reactions and use in specific populations. The present paper overviews the clinical relevance of molecular hydrogen, and summarizes data from clinical trials on this innovative medical agent. Clinical profiles of H2 provide evidence-based direction for practical application and future research on molecular hydrogen for the wider health care community.

  12. 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.

  13. Effect of chloride ions on adsorption and permeation of hydrogen in iron

    SciTech Connect

    Allam, A.M.; Pickering, H.W.; Ateya, B.G.

    1997-04-01

    Effects of chloride ions on hydrogen absorption into iron and on the hydrogen evolution reaction (HER) on an iron surface were studied in acid and alkaline solutions at 23 C using the permeation method of Devanathan and Stachurski. Cl{sup {minus}} ions reduced the overpotential ({eta}) for HER and, in turn, reduced hydrogen coverage and permeation.Effects on hydrogen permeation were more pronounced in alkaline than in acid solutions. Permeation transients at constant electrode potential of he charging surface and subsequent surface analyses of the uppermost atom layers of the hydrogen-charged iron surface indicated a reversible or low coverage with Cl{sup {minus}} ions, a low hydrogen coverage that was not influenced significantly by Cl{sup {minus}} ion concentration at low {eta}, and a marked effect of Cl{sup {minus}} ions in reducing hydrogen coverage of the surface and permeability in alkaline solutions at high cathodic polarizations.

  14. Gas-Phase Hydrogen-Deuterium Exchange Labeling of Select Peptide Ion Conformer Types: a Per-Residue Kinetics Analysis.

    PubMed

    Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Tafreshian, Amirmahdi; Valentine, Stephen J

    2015-07-01

    The per-residue, gas-phase hydrogen deuterium exchange (HDX) kinetics for individual amino acid residues on selected ion conformer types of the model peptide KKDDDDDIIKIIK have been examined using ion mobility spectrometry (IMS) and HDX-tandem mass spectrometry (MS/MS) techniques. The [M + 4H](4+) ions exhibit two major conformer types with collision cross sections of 418 Å(2) and 446 Å(2); the [M + 3H](3+) ions also yield two different conformer types having collision cross sections of 340 Å(2) and 367 Å(2). Kinetics plots of HDX for individual amino acid residues reveal fast- and slow-exchanging hydrogens. The contributions of each amino acid residue to the overall conformer type rate constant have been estimated. For this peptide, N- and C-terminal K residues exhibit the greatest contributions for all ion conformer types. Interior D and I residues show decreased contributions. Several charge state trends are observed. On average, the D residues of the [M + 3H](3+) ions show faster HDX rate contributions compared with [M + 4H](4+) ions. In contrast the interior I8 and I9 residues show increased accessibility to exchange for the more elongated [M + 4H](4+) ion conformer type. The contribution of each residue to the overall uptake rate showed a good correlation with a residue hydrogen accessibility score model calculated using a distance from charge site and initial incorporation site for nominal structures obtained from molecular dynamic simulations (MDS).

  15. Gas-Phase Hydrogen-Deuterium Exchange Labeling of Select Peptide Ion Conformer Types: a Per-Residue Kinetics Analysis

    NASA Astrophysics Data System (ADS)

    Khakinejad, Mahdiar; Kondalaji, Samaneh Ghassabi; Tafreshian, Amirmahdi; Valentine, Stephen J.

    2015-07-01

    The per-residue, gas-phase hydrogen deuterium exchange (HDX) kinetics for individual amino acid residues on selected ion conformer types of the model peptide KKDDDDDIIKIIK have been examined using ion mobility spectrometry (IMS) and HDX-tandem mass spectrometry (MS/MS) techniques. The [M + 4H]4+ ions exhibit two major conformer types with collision cross sections of 418 Å2 and 446 Å2; the [M + 3H]3+ ions also yield two different conformer types having collision cross sections of 340 Å2 and 367 Å2. Kinetics plots of HDX for individual amino acid residues reveal fast- and slow-exchanging hydrogens. The contributions of each amino acid residue to the overall conformer type rate constant have been estimated. For this peptide, N- and C-terminal K residues exhibit the greatest contributions for all ion conformer types. Interior D and I residues show decreased contributions. Several charge state trends are observed. On average, the D residues of the [M + 3H]3+ ions show faster HDX rate contributions compared with [M + 4H]4+ ions. In contrast the interior I8 and I9 residues show increased accessibility to exchange for the more elongated [M + 4H]4+ ion conformer type. The contribution of each residue to the overall uptake rate showed a good correlation with a residue hydrogen accessibility score model calculated using a distance from charge site and initial incorporation site for nominal structures obtained from molecular dynamic simulations (MDS).

  16. 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.

  17. Oxidation of Molecular Hydrogen by a Chemolithoautotrophic Beggiatoa Strain.

    PubMed

    Kreutzmann, Anne-Christin; Schulz-Vogt, Heide N

    2016-04-01

    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 Beggiatoa ceae 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. Reduced sulfur compounds are certainly the main electron donors for chemolithoautotrophic Beggiatoa ceae, 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 Beggiatoa ceaein 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. Copyright © 2016 Kreutzmann and Schulz-Vogt.

  18. 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.

  19. Trapping and diffusion kinetic of hydrogen in carbon-cluster ion-implantation projected range in Czochralski silicon wafers

    NASA Astrophysics Data System (ADS)

    Okuyama, Ryosuke; Masada, Ayumi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

    2017-02-01

    We investigated the diffusion behavior of hydrogen in a silicon wafer made by a carbon-cluster ion-implantation technique after heat treatment and silicon epitaxial growth. A hydrogen peak was observed after high-temperature heat treatment (>1000 °C) and silicon epitaxial growth by secondary ion mass spectrometry analysis. We also confirmed that the hydrogen peak concentration decreased after epitaxial growth upon additional heat treatment. Such a hydrogen diffusion behavior has not been reported. Thus, we derived the activation energy from the projected range of a carbon cluster, assuming only a dissociation reaction, and obtained an activation energy of 0.76 ± 0.04 eV. This value is extremely close to that for the diffusion of hydrogen molecules located at the tetrahedral interstitial site and hydrogen molecules dissociated from multivacancies. Therefore, we assume that the hydrogen in the carbon-cluster projected range diffuses in the molecular state, and hydrogen remaining in the projected range forms complexes of carbon, oxygen, and vacancies.

  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.

  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. Modeling molecular hydrogen emission in M dwarf exoplanetary systems

    NASA Astrophysics Data System (ADS)

    Evonosky, William; France, Kevin; Kruczek, Nick E.; Youngblood, Allison; Measurements of the Ultraviolet Spectral Characteristics of Low-mass Exoplanet host Stars (MUSCLES)

    2017-01-01

    Exoplanets orbiting low-mass stars are prime candidates for atmospheric characterization due to their astronomical abundance and short orbital periods. These planets orbit stars that are often more active than main sequence solar-type stars. They are exposed to differing levels of ultraviolet radiation which can cause traditional “biosignature” gases to be generated abiotically, potentially causing false-positive identifications of life. We modeled the recently discovered molecular hydrogen emission in the ultraviolet spectra (1350 - 1650 Å) as arising from the stellar surface, excited by radiation generated in the upper chromosphere. The model was compared with observed hydrogen emission from the “Measurements of the Ultraviolet Spectral Characteristics of Low-mass Exoplanet host Stars” (MUSCLES) survey by conducting a grid search and implementing a chi-squared minimization routine. We considered only progressions from the [1, 4] and [1, 7] first excited electronic levels. Our modeling procedure varied the atomic hydrogen column density (in the chromosphere) as well as the photospheric molecular hydrogen column density and temperature. The model required as an input a reconstructed intrinsic Lyman α profile which served as the pumping radiation for the molecular hydrogen. We found that an atomic hydrogen column density of log10N(H I) = 14.13 ± 0.16 cm-2 represents a breaking point above which there is not enough Lyman α flux available to excite a significant molecular hydrogen population into the [1, 7] state. We also present H2 temperatures which may suggest that star spots on low mass stars persist longer, and encompass more area than star spots on solar-type stars.

  3. 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.

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

    PubMed

    Yao, Yansun; Klug, Dennis D

    2010-12-07

    The high-pressure behavior of silane, SiH(4), 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 H(2) is induced by intermolecular interactions between the H(2) and SiH(4) molecules. A significant feature of the high-pressure structures of SiH(4)(H(2))(2) is the dynamical behavior of the H(2) molecules. It is found that H(2) molecules are rotating in this pressure range whereas the SiH(4) molecules remain rigid. The detailed nature of the interactions of molecular hydrogen with SiH(4) in SiH(4)(H(2))(2) is therefore strongly influenced by the dynamical behavior of the H(2) 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.

  5. Polymerization effect of electrolytes on hydrogen-bonding cryoprotectants: ion-dipole interactions between metal ions and glycerol.

    PubMed

    Weng, Lindong; Elliott, Gloria D

    2014-12-11

    Protectants which are cell membrane permeable, such as glycerol, have been used effectively in the cryopreservation field for a number of decades, for both slow cooling and vitrification applications. In the latter case, the glass transition temperature (Tg) of the vitrification composition is key to its application, dictating the ultimate storage conditions. It has been observed that the addition of some electrolytes to glycerol, such as MgCl2, could elevate the Tg of the mixture, thus potentially providing more storage condition flexibility. The microscopic mechanisms that give rise to the Tg-enhancing behavior of these electrolytes are not yet well understood. The current study focuses on molecular dynamics simulation of glycerol mixed with a variety of metal chlorides (i.e., NaCl, KCl, MgCl2, and CaCl2), covering a temperature range that spans both the liquid and glassy states. The characteristics of the ion-dipole interactions between metal cations and hydroxyl groups of glycerol were analyzed. The interruption of the original hydrogen-bonding network among glycerol molecules by the addition of ions was also investigated in the context of hydrogen-bonding quantity and lifetime. Divalent metal cations were found to significantly increase the Tg by strengthening the interacting network in the electrolyte/glycerol mixture via strong cation-dipole attractions. In contrast, monovalent cations increased the Tg insignificantly, as the cation-dipole attraction was only slightly stronger than the original hydrogen-bonding network among glycerol molecules. The precursor of crystallization of NaCl and KCl was also observed in these compositions, potentially contributing to weak Tg-enhancing ability. The Tg-enhancing mechanisms elucidated in this study suggest a structure-enhancing role for divalent ions that could be of benefit in the design of protective formulations for biopreservation purposes.

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

    SciTech Connect

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

    2014-02-15

    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.

  7. Note: development of ESS Bilbao's proton ion source: Ion Source Hydrogen positive.

    PubMed

    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.

  8. Above-threshold ionization of hydrogen and hydrogen-like ions by X-ray pulses

    NASA Astrophysics Data System (ADS)

    Bachau, Henri; Budriga, Olimpia; Dondera, Mihai; Florescu, Viorica

    2013-09-01

    This paper adresses the problem of above-threshold ionization (ATI) of hydrogen interacting with an intense X-ray electromagnetic field. Two approaches have been used. In the first approach, we calculate generalized differential and total cross sections based on second-order perturbation theory for the electron interaction with a monochromatic plane wave, with the A 2 and A · P contributions from the nonrelativistic Hamiltonian (including retardation) treated exactly. In the second approach, we solve the time-dependent Schrödinger equation (TDSE) for a pulsed plane wave using a spectral approach with a basis of oneelectron orbitals, calculated with L 2-integrable B-spline functions for the radial coordinate and spherical harmonics Y lm for the angular part. Retardation effects are included up to O(1/c), they induce extra terms forcing the resolution of the TDSE in a three dimensional space. Relativistic effects [of O (1/c 2)] are fully neglected. The isoelectronic series of hydrogen is explored in the range Z = 1 - 5 in both TDSE and perturbative approaches. Photoelectron angular distributions are obtained for photon energies of 1 keV and 3 keV for hydrogen, and photon energy of 25 keV for the hydrogenic ion B4+. Perturbative and TDSE calculations are compared.

  9. Above-threshold ionization of hydrogen and hydrogen-like ions by X-ray pulses

    NASA Astrophysics Data System (ADS)

    Bachau, Henri; Budriga, Olimpia; Dondera, Mihai; Florescu, Viorica

    2013-09-01

    This paper adresses the problem of above-threshold ionization (ATI) of hydrogen interacting with an intense X-ray electromagnetic field. Two approaches have been used. In the first approach, we calculate generalized differential and total cross sections based on second-order perturbation theory for the electron interaction with a monochromatic plane wave, with the A 2 and A · P contributions from the nonrelativistic Hamiltonian (including retardation) treated exactly. In the second approach, we solve the time-dependent Schrödinger equation (TDSE) for a pulsed plane wave using a spectral approach with a basis of oneelectron orbitals, calculated with L 2-integrable B-spline functions for the radial coordinate and spherical harmonics Y lm for the angular part. Retardation effects are included up to O(1/ c), they induce extra terms forcing the resolution of the TDSE in a three dimensional space. Relativistic effects [of O (1/ c 2)] are fully neglected. The isoelectronic series of hydrogen is explored in the range Z = 1 - 5 in both TDSE and perturbative approaches. Photoelectron angular distributions are obtained for photon energies of 1 keV and 3 keV for hydrogen, and photon energy of 25 keV for the hydrogenic ion B4+. Perturbative and TDSE calculations are compared.

  10. 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.

  11. 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.

  12. Molecular hydrogen in interstellar dark clouds

    NASA Technical Reports Server (NTRS)

    Allen, M.; Robinson, G. W.

    1976-01-01

    A simplified H2 formation mechanism is proposed in which small interstellar grains furnish the reaction sites. This mechanism results in a maximum value for the rate constant of about 2 by 10 to the -18th power per cu cm/sec for dark clouds at 10 K. Also, the nascent molecules are ejected in excited states, in qualitative agreement with Copernicus observations. A time-dependent treatment of the chemical evolution of a dark cloud with little or no ionizing radiation shows that the clouds require more than 10 million years to achieve chemical equilibrium. The observed residual atomic hydrogen in several dark clouds suggests that the clouds are 1 to 10 million years old. Other consequences of the temporal cloud model are in accord with astronomical observations.

  13. 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

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

    DTIC Science & Technology

    2014-02-03

    Schowalter, Svetlana Kotochigova, Kuang Chen, Eric R. Hudson. Evidence for sympathetic vibrational cooling of translationally cold molecules, Nature...03 2013): 0. doi: 10.1038/nature11937 Wade G. Rellergert, Scott T. Sullivan, Svetlana Kotochigova, Eric R. Hudson. Role of Electronic Excitations...109.223002 Kuang Chen, Steven Schowalter, Svetlana Kotochigova, Alexander Petrov, Wade Rellergert, Scott Sullivan, Eric Hudson. Molecular-ion trap

  15. Laser induced fluorescence of trapped molecular ions

    SciTech Connect

    Winn, J.S.

    1980-10-01

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

  16. 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.

  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. 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.

  19. Effects due to adsorbed atoms upon angular and energy distributions of surface produced negative hydrogen ions

    NASA Astrophysics Data System (ADS)

    Wada, M.; Bacal, M.; Kasuya, T.; Kato, S.; Kenmotsu, T.; Sasao, M.

    2013-02-01

    Exposure to Cs added hydrogen discharge makes surface of plasma grid of a negative hydrogen ion source covered with Cs and hydrogen. A Monte-Carlo particle simulation code ACAT was run to evaluate the effects due to adsorbed Cs and H atoms upon the angular and energy distributions of H atoms leaving the surface. Accumulation of H atoms on the surface reduces particle reflection coefficients and the mean energy of backscattered H atoms. Angular distributions of H atoms reflected from the hydrogen covered surface tend to be under-cosine at lower energies. Desorption of adsorbed H atoms is more efficient for hydrogen positive ions than for Cs positive ions at lower incident energy. At higher energy more than 100 eV, Cs ions desorb adsorbed H atoms more efficiently than hydrogen ions.

  20. 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.

  1. 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.

  2. 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.

  3. Molecular to atomic phase transition in hydrogen under high pressure.

    PubMed

    McMinis, Jeremy; Clay, Raymond C; Lee, Donghwa; Morales, Miguel A

    2015-03-13

    The metallization of high-pressure hydrogen, together with the associated molecular to atomic transition, is one of the most important problems in the field of high-pressure physics. It is also currently a matter of intense debate due to the existence of conflicting experimental reports on the observation of metallic hydrogen on a diamond-anvil cell. Theoretical calculations have typically relied on a mean-field description of electronic correlation through density functional theory, a theory with well-known limitations in the description of metal-insulator transitions. In fact, the predictions of the pressure-driven dissociation of molecules in high-pressure hydrogen by density functional theory is strongly affected by the chosen exchange-correlation functional. In this Letter, we use quantum Monte Carlo calculations to study the molecular to atomic transition in hydrogen. We obtain a transition pressure of 447(3) GPa, in excellent agreement with the best experimental estimate of the transition 450 GPa based on an extrapolation to zero band gap from experimental measurements. Additionally, we find that C2/c is stable almost up to the molecular to atomic transition, in contrast to previous density functional theory (DFT) and DFT+quantum Monte Carlo studies which predict large stability regimes for intermediary molecular phases.

  4. Probing the molecular hydrogen fraction in diffuse molecular clouds with observations of HCl+

    NASA Astrophysics Data System (ADS)

    Neufeld, David

    Using the GREAT instrument, we will observe the Doublet Pi 3/2 J = 5/2 - 3/2 transitions of the H-37Cl+ and (where not already observed in Cycle 4) the H-35Cl+ molecular ions at 1.442 and 1.444 THz, in absorption, toward the bright continuum sources Sgr B2 (M), W31C (G10.6-0.4), W49N, and W51. The observations will yield robust estimates of the HCl+ column densities in diffuse clouds lying along the sight-lines to those sources. Because HCl+ reacts rapidly and exothermically with H2 to yield H2Cl+, the abundance ratio HCl+/H2Cl+ is sensitive to the H2 abundance in the interstellar gas; combining the HCl+ measurements with ones already available for H2Cl+ will thus permit independent estimates of the molecular hydrogen fraction along the proposed sight-lines. This proposal follows up on a successful detection of HCl+ obtained in a pilot program performed in Cycle 4.

  5. Kinematics of YSO Molecular Hydrogen Outflows

    NASA Astrophysics Data System (ADS)

    Salas, L.; Cruz-González, I.

    2002-06-01

    As part of an on-going kinematical survey of molecular outflows, we describe observations of the 2.12 mu m line of H[2] for objects such as OMC-1, HH 211, HH 212, DR 21, Ceph A and S187-IR . The observations were made with the CAMILA IR-camera and an imaging Fabry-Pérot etalon at the 2.12 m telescope of the Observatorio Astronómico Nacional in San Pedro Mártir. A 22 km s-1 (FWHM) resolution allows us to determine the global kinematics of these sources. We show that many of them are consistent with theoretical models such as the jet driven molecular outflow paradigm. A flux versus velocity relation, similar to the one observed for CO outflows, is revealed by H[2] velocity structure.

  6. 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.

  7. Ion beam assisted deposition of hydrogenated amorphous silicon nitride

    NASA Astrophysics Data System (ADS)

    Hubler, G. K.; Donovan, E. P.; Gossett, C. R.

    1994-06-01

    Hydrogenated silicon nitride films were produced near room temperature by electron beam evaporation of Si and simultaneous bombardment with a 500 eV ammonia ion beam from a Kaufman ion source and for a variety of ratios of incident charge to evaporant fluxes. The composition of N, Si and H in the films as a function of ion current density was measured by means of Rutherford backscattering and elastic recoil detection analyses. Reflection and transmission spectroscopy in the wavelength range 400 nm to 3125 nm were employed to measure optical thickness and refractive index. From the data we extracted the number of nitrogen atoms in the ammonia beam per unit charge collected, the sputtering coefficient for ammonia incident on Si, and the refractive index versus composition of the alloys. At the highest N composition, the films were clear in the visible with the UV cut-off less than 400 nm, the index was 1.80 which is lower than that of pure Si3N4 and the H content was as high as 27 at.%.

  8. The ground state of molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Jennings, D. E.; Brault, J. W.

    1983-12-01

    The v = 0-0 quadrupole spectrum of H2 has been recorded using a 0.005-cm-1 resolution Fourier transform spectrometer. The rotational lines S(1) through S(5) are observable in the spectra, in the region 587 to 1447 cm-1. The spectral position for S(0) was also obtained from its v = 1-0 ground-state combination difference. The high accuracy of the H2 measurements has permitted a determination of four rotational constants. These are (in cm-1) B0 = 59.33455(6); D0 = 0.045682(4); H0 = 4.854(12) × 10-5 L0 = -5.41(12) × 10-8. The hydrogen line positions will facilitate studies of structure and dynamics in astrophysical objects exhibiting infrared H2 spectra. The absolute accuracy of frequency calibration over wide spectral ranges was verified using 10-μm CO2 and 3.39-μm CH4 laser frequencies. Standard frequencies for 5-μm CO were found to be high by 12 MHz (3.9 × 10-4 cm-1).

  9. Theoretical study of piezoelectrochemical reactions in molecular compression chambers: In-situ generation of molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Pichierri, Fabio

    2016-09-01

    Nitrogen-containing molecular compression chambers (MCCs) undergo stepwise protonation followed by a 2-electron reduction step which affords molecular hydrogen in situ. This piezoelectrochemical reaction is favored by the high compression that characterizes the molecular skeleton of MCC and its fluorinated analogue. Besides H2, the MCCs are also capable of trapping molecular fluorine and the small monoatomic gases helium and neon. A topological analysis of the electronic charge density reveals the presence of closed-shell interactions between hosts and guests.

  10. Thomas double scattering in electron capture from oriented molecular hydrogen

    SciTech Connect

    Alston, S.; Brennan, T.; Bannon, F.

    1995-11-01

    Electron capture from hydrogen molecules by protons is treated using the second-order Born approximation. Differential cross sections in an adiabatic-nuclei approximation for specific molecular orientations and for an equally weighted averaging over all orientations are presented for incident energies of 2.5 and 10 MeV. A Hartree-Fock molecular wave function and linearized-propagator approximation are employed to evaluate the amplitude. An approximate factoring of the amplitude into double scattering and diffraction (arising from the two target nuclei) components is shown to give a poor description of high-velocity molecular capture.

  11. 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.

  12. Production of molecular ion beams using an electron cyclotron resonance ion source

    SciTech Connect

    Draganić, I. N.; Bannister, M. E.; Meyer, F. W.; Vane, C. R.; Havener, C. C.

    2011-06-01

    An all-permanent magnet electron cyclotron resonance (ECR) ion source is tuned to create a variety of intense molecular ion beams for basic energy research. Based on simultaneous injection of several gases with spectroscopic high purity or enriched isotope content (e.g., H2, D2, N2, O2, or CO) and lower power microwave heating, the ECR ion source produces diatomic molecular ion beams of H2+, D2+, HD+, HO+, DO+, NH+, ND+, and more complex polyatomic molecular ions such as H3+, D3+, HD2+, H2O+, D2O+, H3O+, D3O+, and NHn+, NDn+ with n=2,3,4 and possibly higher. Molecular ion beams have been produced with very high current intensities compared to other molecular beam sources. The recorded molecular ion beam spectra are discussed.

  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. Radiative Corrections to One-Photon Decays of Hydrogenic Ions

    SciTech Connect

    Sapirstein, J; Pachucki, K; Cheng, K T

    2003-11-11

    Radiative corrections to the decay rate of n = 2 states of hydrogenic ions are calculated. The transitions considered are the M1 decay of the 2s state to the ground state and the E1(M2) decays of the 2p{sub 1/2} and 2p{sub 3/2} states to the ground state. The radiative corrections start in order {alpha}(Z{alpha}){sup 2}, but the method used sums all orders of Z{alpha}. The leading {alpha}(Z{alpha}){sup 2} correction for the E1 decays is calculated and compared with the exact result. The extension of the calculational method to parity nonconserving transitions in neutral atoms is discussed.

  15. Ions and hydrogen bonding in a hydrophobic environment: CCl(4).

    PubMed

    Bisson, Patrick; Xiao, Han; Kuo, Margaret; Kamelamela, Noe; Shultz, Mary Jane

    2010-04-01

    It is generally expected that ions in an aqueous ionic solution in contact with a hydrophobic phase enter the hydrophobic phase accompanied by a hydration shell. This expectation suggests that the ion mole fraction in the hydrophobic phase is less than, or at most, equal to that of water. Both gravimetric and spectroscopic evidence shows that for a model hydrophobic phase, carbon tetrachloride, this is not the case: In contact with a 1 M simple salt solution (sodium or potassium halide), the salt concentration in carbon tetrachloride ranges from 1.4 to nearly 3 times that of water. Infrared spectra of the OH stretch region support a model in which water associates with the cation, primarily as water monomers. Salts containing larger, more polarizable anions can form outer-sphere ion pairs that support water dimers, giving rise to a spectral signature at 3440 cm(-1). In CCl(4), the infrared spectral signature of the normally strongly ionized acid HCl clearly shows the presence of molecular HCl. Additionally, the presence of a Q branch for HCl indicates restricted rotational motion. The spectral and gravimetric data provide compelling evidence for ion clusters in the hydrophobic phase, which is a result that may have implications for hydrophobic matter in both biological and environmental systems.

  16. QED Tests and Search for New Physics in Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Salumbides, E. J.; Niu, M. L.; Dickenson, G. D.; Eikema, K. S. E.; Komasa, J.; Pachucki, K.; Ubachs, W.

    2013-06-01

    The hydrogen molecule has been the benchmark system for quantum chemistry, and may provide a test ground for new physics. We present our high-resolution spectroscopic studies on the X ^1Σ^+_g electronic ground state rotational series and fundamenal vibrational tones in molecular hydrogen. In combination with recent accurate ab initio calculations, we demonstrate systematic tests of quantum electrodynamical (QED) effects in molecules. Moreover, the precise comparison between theory and experiment can provide stringent constraints on possible new interactions that extend beyond the Standard Model. E. J. Salumbides, G. D. Dickenson, T. I. Ivanov and W. Ubachs, Phys. Rev. Lett. 107, 043005 (2011).

  17. 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.

  18. 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.

  19. Hydrogen Ions Kill Brain at Concentrations Reached in Ischemia

    PubMed Central

    Kraig, Richard P.; Petito, Carol K.; Plum, Fred; Pulsinelli, William A.

    2011-01-01

    Summary Elevation of brain glucose before the onset of nearly complete ischemia leads to increased lactic acid within brain. When excessive, such acidosis may be a necessary factor for converting selective neuronal loss to brain infarction from nearly complete ischemia. To examine the potential neurotoxicity of excessive lactic acid concentrations, we microinjected (0.5 µl/min) 150 mM sodium lactate solutions (adjusted to 6.50-4.00 pH) for 20 min into parietal cortex of anesthetized rats. Interstitial pH (pH0) was monitored with hydrogen ion–selective microelectrodes. Animals were allowed to recover for 24 h before injection zones were examined with the light microscope. Injectants produced brain necrosis in a histological pattern resembling ischemic infarction only when pH0 was ≤ 5.30. Nonlethal injections showed only needle tract injuries. Abrupt deterioration of brain acid-base homeostatic mechanisms correlated with necrosis since pH0 returned to baseline more slowly after lethal tissue injections than after nonlethal ones. The slowed return of pH0 to baseline after the severely acidic injections may reflect altered function of plasma membrane antiport systems for pH regulation and loss of brain hydrogen ion buffers. PMID:3611202

  20. Molecular ion emission from alkanethiol-SAMs by HCI bombardment

    NASA Astrophysics Data System (ADS)

    Flores, Marcos; Esaulov, Vladimir; Yamazaki, Yasunori

    2011-06-01

    In this work, we employ highly charged ions to study the sputtering of positive molecular fragments from two different alkanethiol self-assembled monolayers (SAMs) on gold surfaces: undecanethiol and dodecanethiol. The SAMs are bombarded with a pulsed Arq+ beam (3molecular ions were detected and analyzed from time-of-flight spectra, and thereby the masses and yields of secondary ions were obtained. The proton yields are dependent on the charge state of the incident ion. On the other hand, the positive molecular ion yields, such as CnHm+, are charge state independent. The positive molecular ion yields decay with the molecular size n.

  1. Control of redox reactivity of flavin and pterin coenzymes by metal ion coordination and hydrogen bonding.

    PubMed

    Fukuzumi, Shunichi; Kojima, Takahiko

    2008-03-01

    The electron-transfer activities of flavin and pterin coenzymes can be fine-tuned by coordination of metal ions, protonation and hydrogen bonding. Formation of hydrogen bonds with a hydrogen-bond receptor in metal-flavin complexes is made possible depending on the type of coordination bond that can leave the hydrogen-bonding sites. The electron-transfer catalytic functions of flavin and pterin coenzymes are described by showing a number of examples of both thermal and photochemical redox reactions, which proceed by controlling the electron-transfer reactivity of coenzymes with metal ion binding, protonation and hydrogen bonding.

  2. Molecular Hydrogen Alleviates Cellular Senescence in Endothelial Cells.

    PubMed

    Hara, Fumihiko; Tatebe, Junko; Watanabe, Ippei; Yamazaki, Junichi; Ikeda, Takanori; Morita, Toshisuke

    2016-08-25

    Substantial evidence indicates that molecular hydrogen (H2) has beneficial vascular effects because of its antioxidant and/or anti-inflammatory effects. Thus, hydrogen-rich water may prove to be an effective anti-aging drink. This study examined the effects of H2on endothelial senescence and clarified the mechanisms involved. Hydrogen-rich medium was produced by a high-purity hydrogen gas generator. Human umbilical vein endothelial cells (HUVECs) were incubated with 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) for various time periods in normal or hydrogen-rich medium. The baseline H2concentration in hydrogen-rich medium was 0.55±0.07 mmol/L. This concentration gradually decreased, and H2was almost undetectable in medium after 12 h. At 24 h after TCDD exposure, HUVECs treated with TCDD exhibited increased 8OHdG and acetyl-p53 expression, decreased nicotinamide adenine dinucleotide (NAD(+))/NADH ratio, impaired Sirt1 activity, and enhanced senescence-associated β-galactosidase. However, HUVECs incubated in hydrogen-rich medium did not exhibit these TCDD-induced changes accompanying Nrf2 activation, which was observed even after H2was undetectable in the medium. Chrysin, an inhibitor of Nrf2, abolished the protective effects of H2on HUVECs. H2has long-lasting antioxidant and anti-aging effects on vascular endothelial cells through the Nrf2 pathway, even after transient exposure to H2. Hydrogen-rich water may thus be a functional drink that increases longevity. (Circ J 2016; 80: 2037-2046).

  3. Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 2. Assessing Charge Site Location and Isotope Scrambling.

    PubMed

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

    2016-03-01

    Ion mobility spectrometry (IMS) coupled with gas-phase hydrogen deuterium exchange (HDX)-mass spectrometry (MS) and molecular dynamic simulations (MDS) has been used for structural investigation of anions produced by electrospraying a sample containing a synthetic peptide having the sequence KKDDDDDIIKIIK. In these experiments the potential of the analytical method for locating charge sites on ions as well as for utilizing collision-induced dissociation (CID) to reveal the degree of deuterium uptake within specific amino acid residues has been assessed. For diffuse (i.e., more elongated) [M - 2H](2-) ions, decreased deuterium content along with MDS data suggest that the D4 and D6 residues are charge sites, whereas for the more diffuse [M - 3H](3-) ions, the data suggest that the D4, D7, and the C-terminus are deprotonated. Fragmentation of mobility-selected, diffuse [M - 2H](2-) ions to determine deuterium uptake at individual amino acid residues reveals a degree of deuterium retention at incorporation sites. Although the diffuse [M - 3H](3-) ions may show more HD scrambling, it is not possible to clearly distinguish HD scrambling from the expected deuterium uptake based on a hydrogen accessibility model. The capability of the IMS-HDX-MS/MS approach to provide relevant details about ion structure is discussed. Additionally, the ability to extend the approach for locating protonation sites on positively-charged ions is presented.

  4. Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 2. Assessing Charge Site Location and Isotope Scrambling

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

    Ion mobility spectrometry (IMS) coupled with gas-phase hydrogen deuterium exchange (HDX)-mass spectrometry (MS) and molecular dynamic simulations (MDS) has been used for structural investigation of anions produced by electrospraying a sample containing a synthetic peptide having the sequence KKDDDDDIIKIIK. In these experiments the potential of the analytical method for locating charge sites on ions as well as for utilizing collision-induced dissociation (CID) to reveal the degree of deuterium uptake within specific amino acid residues has been assessed. For diffuse (i.e., more elongated) [M - 2H]2- ions, decreased deuterium content along with MDS data suggest that the D4 and D6 residues are charge sites, whereas for the more diffuse [M - 3H]3- ions, the data suggest that the D4, D7, and the C-terminus are deprotonated. Fragmentation of mobility-selected, diffuse [M - 2H]2- ions to determine deuterium uptake at individual amino acid residues reveals a degree of deuterium retention at incorporation sites. Although the diffuse [M - 3H]3- ions may show more HD scrambling, it is not possible to clearly distinguish HD scrambling from the expected deuterium uptake based on a hydrogen accessibility model. The capability of the IMS-HDX-MS/MS approach to provide relevant details about ion structure is discussed. Additionally, the ability to extend the approach for locating protonation sites on positively-charged ions is presented.

  5. Iss observations of aluminum surfaces under hydrogen ion bombardment

    NASA Astrophysics Data System (ADS)

    Sagara, A.; Kamada, K.; Higashida, Y.

    1984-12-01

    The shadowing effect of ISS was applied to observe the surface behavior of H atoms implanted with 500 eV/atom on a high-purity A1 sample. This study confirmed that this technique is powerful to observe the retention kinetics of H atoms especially on the topmost material surface with simultaneous analysis for surface contaminants such as oxygen during irradiation with hydrogen ions. The result obtained from the initially cleaned surface showed a remarkable increase in the H retention with increasing fluence of H2+ up to about 1018 H/cm2 at room temperature, depending on the fluence of predamage given by He+ ions, but showed no increase in the retention at the temperatures above 100 ° C. Therefore, because Al is a metal well known to be passive for chemisorption of H2 molecules and H atoms, it was concluded that the observed H retention originates from the traps produced by radiation damage. The activation energy for thermal desorption of the trapped H atoms was estimated to be 1.1±0.4 eV by ISS measurements. The oxygen-covered surface showed a rapid increase in the retention at fluence of less than 1017 H/cm2.

  6. 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

  7. Molecular hydrogen sorption capacity of D-shwarzites

    NASA Astrophysics Data System (ADS)

    Krasnov, Pavel O.; Shkaberina, Guzel S.; Kuzubov, Alexander A.; Kovaleva, Evgenia A.

    2017-09-01

    Schwarzites are one of the most well-known forms of nanoporous carbon. High porosity and large surface area of these materials make them promising candidates for molecular hydrogen storage. Quantum-chemical modeling showed that hydrogen weight fraction inside D-schwarzite structure depends on the number of atoms per unit cell that determines its size and morphology. D480 schwarzite has demonstrated the largest value of hydrogen sorption capacity amongst the structures considered in this work. It reaches 7.65% at the technologically acceptable values of temperature and pressure (300 K and 10 MPa). Though being lower than that required by DOE (9%), this amount can be increased by using schwarzites with larger unit cell corresponding to the larger surface area.

  8. 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.

  9. Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Wang, Qi; Suzuki, Kimichi; Nagashima, Umpei; Tachikawa, Masanori; Yan, Shiwei

    2013-11-01

    The geometric isotope effects on the structures of hydrated chloride ionic hydrogen bonded clusters are explored by carrying out path integral molecular dynamics simulations. First, an outer shell coordinate is selected to display the rearrangement of single and multi hydration shell cluster structures. Next, to show the competition of intramolecular and intermolecular nuclear quantum effects, the intramolecular OH∗ stretching and intermolecular ion-water wagging motions are studied for single and multi shell structures, respectively. The results indicate that the intermolecular nuclear quantum effects stabilize the ionic hydrogen bonds in single shell structures, while they are destabilized through the competition with intramolecular nuclear quantum effects in multi shell structures. In addition, the correlations between ion-water stretching motion and other cluster vibrational coordinates are discussed. The results indicate that the intermolecular nuclear quantum effects on the cluster structures are strongly related to the cooperation of the water-water hydrogen bond interactions.

  10. A modified broad beam ion source for low-energy hydrogen implantation

    NASA Astrophysics Data System (ADS)

    Otte, K.; Schindler, A.; Bigl, F.; Schlemm, H.

    1998-03-01

    A modified broad beam ion source for low-energy hydrogen ion implantation of semiconductors is described. Based on a Kaufman type ion source two different solutions are presented: (a) an ion source with an extraction system consisting of two molybdenum grids with a low gas flow conductance reworked for hydrogen operation, and (b) a ten-grid mass separating ion beam system which enables the mass selection of H+, H2+, and H3+. The ion energy could be set in the range of 200-500 eV with a current density reaching from 1 to 100 μA/cm2. It is shown that at higher pressure the main ion created in the ion source is H3+ due to ion-molecule processes, whereas at lower pressure only H2+ and H+ are produced. Special consideration is given to the ion beam analysis of the two grid ion source operating in the 10-3 mbar range allowing to explain the different peak structures by the potential distribution across the ion source and different charge transfer processes. In addition, the analysis reveals neutral and ionized collision products in the ion beam. The ten-grid mass separating ion source could be operated in the 10-4 mbar range resulting in a nearly collision free ion beam which permits the generation of a mass separated hydrogen ion beam.

  11. Molecular dynamics simulations of hydrogen diffusion in aluminum

    SciTech Connect

    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 how 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.

  12. Molecular dynamics simulations of hydrogen diffusion in aluminum

    DOE PAGES

    Zhou, X. W.; El Gabaly, F.; Stavila, V.; ...

    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

  13. Observation of a rotational transition of trapped and sympathetically cooled molecular ions

    NASA Astrophysics Data System (ADS)

    Shen, J.; Borodin, A.; Hansen, M.; Schiller, S.

    2012-03-01

    We demonstrate rotational excitation of molecular ions that are sympathetically cooled by laser-cooled atomic ions to a temperature as low as approximately 10 mK. The molecular hydrogen ions HD+ and the fundamental rotational transition (v=0,N=0)→(v'=0,N'=1) at 1.3 THz, the most fundamental dipole-allowed rotational transition of any molecule, are used as a test case. This transition has not been observed before. Rotational laser cooling was employed in order to increase the signal, and resonance-enhanced multiphoton dissociation was used as detection method. The black-body-radiation-induced rotational excitation is also observed. The extension of the method to other molecular species is briefly discussed.

  14. Electronic excitation of molecular hydrogen by low-energy electrons

    NASA Astrophysics Data System (ADS)

    Hargreaves, Leigh

    2016-09-01

    Molecular hydrogen is the most abundant element in the universe, particularly in interstellar plasmas such as atmospheres of gas giant planets and stars. Electron collision data for hydrogen is critical to interpreting the spectroscopy of interstellar objects, as well as being of applied value for modelling technological plasmas. Hydrogen is also fundamentally interesting, as while highly accurate wave functions for this simple molecule are available, providing an accurate, ab initio, treatment the collision dynamics has proven challenging, on account of the need to have a complete description of channel coupling and polarization effects. To date, no single theoretical approach has been able to replicate experimental results across all transitions and incident energies, while the experimental database that is available is far from complete and not all available measurements are in satisfactory agreement. In this talk, we present differential and integral cross section measurements for electronic excitation cross sections for molecular hydrogen by low-energy electron impact. The data were measured at incident energies below 20eV, using a well-tested crossed beam apparatus and employing a moveable gas source approach to ensure that background contributions to the scattering are accurately accounted for. These measurements are compared with new theoretical results employing the convergent close coupling approach.

  15. Discovery of molecular hydrogen fluorescence in the diffuse interstellar medium

    NASA Technical Reports Server (NTRS)

    Martin, Christopher; Hurwitz, Mark; Bowyer, Stuart

    1990-01-01

    The first detection of molecular hydrogen fluorescence in the diffuse interstellar medium is reported. Using the Berkeley UVX Shuttle Spectrometer, H2 Lyman band fluorescence has been observed in four directions, each with high significance. Molecular hydrogen fluorescence is detected in all directions that have previously been found to contain significant CO emission. A simple equilibrium model has been developed that includes attenuation of the incident UV radiation field by H2 line and dust continuum absorption. Evidence is found that the gas in the CO emission portions of the clouds may be clumpy, with a filling factor less than 0.2 and an average density greater than 30/cu cm in most cases.

  16. Molecular cobalt pentapyridine catalysts for generating hydrogen from water.

    PubMed

    Sun, Yujie; Bigi, Julian P; Piro, Nicholas A; Tang, Ming Lee; Long, Jeffrey R; Chang, Christopher J

    2011-06-22

    A set of robust molecular cobalt catalysts for the generation of hydrogen from water is reported. The cobalt complex supported by the parent pentadentate polypyridyl ligand PY5Me(2) features high stability and activity and 100% Faradaic efficiency for the electrocatalytic production of hydrogen from neutral water, with a turnover number reaching 5.5 × 10(4) mol of H(2) per mole of catalyst with no loss in activity over 60 h. Control experiments establish that simple Co(II) salts, the free PY5Me(2) ligand, and an isostructural PY5Me(2) complex containing redox-inactive Zn(II) are all ineffective for this reaction. Further experiments demonstrate that the overpotential for H(2) evolution can be tuned by systematic substitutions on the ancillary PY5Me(2) scaffold, presaging opportunities to further optimize this first-generation platform by molecular design.

  17. FUSE Team Project on Molecular Hydrogen in Translucent Clouds

    NASA Astrophysics Data System (ADS)

    Snow, Theodore P.

    This Cycle 2 program plans observations of 11 stars (in addition to the original list) as an add-on to our medium project to study molecular hydrogen in translucent clouds. The new stars have been selected on the basis of reddening, known extinction and interstellar line parameters, and inclusion in the comprehensive survey of diffuse interstellar bands being carried out by group member Don York and collaborators (e.g. Snow, Welty et al.).

  18. 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.

  19. [Producing of molecular hydrogen by association of sporulating microorganisms].

    PubMed

    Matveeva, N A; Levishko, A S; Pritula, I R; Tashireva, A A; Rokitko, P V; Tashirev, A B

    2011-01-01

    Technologically promising microbe association, consisting of aerobic and anaerobic sporulating bacteria has been isolated. The association synthesizes molecular hydrogen during fermentation of potato and starch. The association was isolated from soil, pasteurized on the boiling water bath. The association destroys potato during 5-7 days with a decrease of mass up to 17.4 times and synthesizes gas consisting of 60% of H2.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite.

    PubMed

    van den Berg, A W C; Bromley, S T; Flikkema, E; Wojdel, J; Maschmeyer, Th; Jansen, J C

    2004-06-01

    In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700-1200 K, the diffusion coefficient is found to range from 1.610(-10) to 1.810(-9) m(2)/s. The energy barrier for hydrogen diffusion is determined from the simulations allowing the application of transition state theory, which, together with the finding that the pre-exponential factor in the Arrhenius-type equation for the hopping rate is temperature-independent, enables extrapolation of our results to lower temperatures. Estimates based on mass penetration theory calculations indicate a promising hydrogen uptake rate at 573 K.

  5. 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.

  6. Molecular mechanisms of decomposition of hydrated Na+Cl- ion pairs under planar nanopore conditions

    NASA Astrophysics Data System (ADS)

    Shevkunov, S. V.

    2017-02-01

    The decomposition of Na+Cl- ion pairs under the conditions of a nanoscopic planar pore with structureless walls in a material contact with water vapor at 298 K is simulated by Monte Carlo method. The transition from the state of a contact ion pair (CIP) to the state of solvent-separated ion pair (SSIP) is shown to occur as a result of an increase in the vapor pressure over a pore after exceeding the threshold number of molecules in a hydrate shell. It is found that the planar form of a molecular cluster under the conditions of a narrow pore does not level an abrupt structural transition and the formation of hydrogen bonds in the hydrate shell starts after three molecules are added. The hydrogen bond length under pore conditions is found to be resistant to variations in the hydrate shell size and coincides with that in water under normal conditions.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. Evidence that Clouds of keV Hydrogen Ion Clusters Bounce Elastically from a Solid Surface

    NASA Technical Reports Server (NTRS)

    Lewis, R. A.; Martin, James J.; Chakrabarti, Suman; Rodgers, Stephen L. (Technical Monitor)

    2002-01-01

    The behavior of hydrogen ion clusters is tested by an inject/hold/extract technique in a Penning-Malmberg trap. The timing pattern of the extraction signals is consistent with the clusters bouncing elastically from a detector several times. The ion clusters behave more like an elastic fluid than a beam of ions.

  12. 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

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

    PubMed

    Rácz, R; Biri, S; Juhász, Z; Sulik, B; Pálinkás, J

    2012-02-01

    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(-), O(-), OH(-), O(2)(-), C(-), C(60)(-) negative ions and H(2)(+), H(3)(+), OH(+), H(2)O(+), H(3)O(+), O(2)(+) 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 μA and positive molecular ion beams in the mA range were successfully obtained.

  14. 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.

  15. Ab initio molecular dynamics of liquid hydrogen chloride

    NASA Astrophysics Data System (ADS)

    Dubois, Vincent; Pasquarello, Alfredo

    2005-03-01

    We carried out an ab initio molecular dynamics simulation of liquid hydrogen chloride (ℓ-HCl) at a temperature of 313 K. Comparison with inelastic neutron scattering data shows that the simulation achieves an overall good description of the structural correlations, improving significantly upon a description based on classical interaction potentials. Despite some minor differences between theory and experiment in the H-H partial structure factor, the simulation gives a description of the hydrogen bonding in impressive agreement with experiment, for both the amount and the bond-length distribution of the bonds. In the simulation, 40% of the molecules are nonbonded, while the hydrogen-bonded chains are short, principally consisting of dimers (25%) and trimers (15%). Neighboring molecules in the simulation are found to form L-shaped arrangements, like in the isolated (HCl)2 dimer and in crystalline phases of HCl. The time correlation of the molecular-axis orientation is found to be characterized by a very short decay time (0.13 ps), consistent with the short length of the hydrogen-bonded chains. Other dynamical properties investigated in this work include the diffusion coefficient and the vibrational density of states. We evaluated the molecular dipole of the HCl molecule in the liquid using a definition based on the coupling of rotational modes to an external electric field. The average dipole moment (1.53 D) derived in this way is found to be considerably larger than for the isolated molecule (1.11 D). Our results show that the dipole moment in ℓ-HCl undergoes large fluctuations, both in orientation and in modulus. Upon the onset of an external field, such dipole fluctuations concur to reduce the fluctuations of the dielectric response.

  16. The binding of metal ions to molecularly-imprinted polymers.

    PubMed

    Perera, Rukshan; Ashraf, Syed; Mueller, Anja

    2017-04-01

    Imprinting polymerization is a flexible method to make resins specific for different compounds. Imprinting polymerization involves the polymerization of the resin in the presence of a template, here cadmium ions or arsenate. The template is then removed by washing, leaving specific binding sites in the resin. In water treatment, the removal of toxic metal ions is difficult due to the limited affinity of these ions to ion exchange resins. Imprinting polymerization of ion-exchange resins is used to develop resins with high capacity and some selectivity for cadmium ions or arsenate for water treatment that still function as general ion-exchange resins. A minimum binding capacity of 325 meq/g was achieved for cadmium ions. Competition experiments elucidate the type of bonds present in the imprinting complex. The capacity and bond types for the cadmium ions and arsenate were contrasted. In the case of cadmium, metal-ligand bonds provide significant specificity of binding, although significant binding also occurs to non-specific surface sites. Arsenate ions are larger than cadmium ions and can only bind via ionic and hydrogen bonds, which are weaker than metal-ligand bonds. This results in lower specificity for arsenate. Additionally, diffusion into the resin is a limiting factor due to the larger size of the arsenate ion. These data elucidate the bonds formed between metal ions and the imprinting sites as well as other parameters that increase the capacity for heavy metals and arsenate.

  17. 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.

  18. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    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.

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

    PubMed

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

    2014-12-01

    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.

  1. 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.

  2. Photoionization of hydrogen-like ions in dense quantum plasmas

    NASA Astrophysics Data System (ADS)

    Qi, Y. Y.; Wang, J. G.; Janev, R. K.

    2017-06-01

    The photoionization of hydrogen-like ions in n ≤ 3 bound states, embedded in cold, dense quantum plasmas, is investigated in detail. The electron energies and wave functions for the bound and continuum states are determined by numerically solving the scaled Schrödinger equation by the fourth-order symplectic integration scheme. The monotonic behavior of the photoionization cross section for a pure Coulomb potential is dramatically changed due to the plasma screening effects described by the cosine-Debye-Hückel potential. In the region of low photoelectron energies, the photoionization cross section, besides the usual Wigner-law threshold behavior, exhibits a rich structure of shape and virtual-state resonances when the plasma screening parameter takes values around the critical screening parameter for which a bound state enters the continuum. It is observed that a shape resonance is followed by a Cooper minimum in the photoionization cross section when the principal quantum number of continuum quasi-bound state is equal to the one of the initial bound states.

  3. Fractionation of inorganic arsenic by adjusting hydrogen ion concentration.

    PubMed

    Oliveira, Andrea; Gonzalez, Mario Henrique; Queiroz, Helena Müller; Cadore, Solange

    2016-12-15

    The inorganic fraction of arsenic species, iAs=∑[As(III)+As(V)] present in fish samples can be quantified in the presence of other arsenic species also found in fishes, such as: monomethylarsonic acid (MMA), dimethylarsinic acid (DMA) and arsenobetaine (AsB). The toxic arsenic fraction was selected taking into account the dissociation constants of these arsenic species in different hydrogen ions concentration leading to the arsine formation from iAs compounds detected as As(III) by HG AAS. For thus, a microwave assisted extraction was carried out using HCl 1molL(-1) in order to maintain the integrity of the arsenic species in this mild extraction media. Recovery experiments were done for iAs fraction, in the presence of other arsenic species. The recovery values obtained for iAs fraction added were quantitative about 87-107% (for N=3, RSD⩽3%). The limit of detection (LOD), and the limit of quantification (LOQ), were 5μgkg(-1) and 16μgkg(-1) respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. 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.

  5. 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.

  6. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

    NASA Astrophysics Data System (ADS)

    Ilisca, Ernest; Ghiglieno, Filippo

    2016-09-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

  7. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators.

    PubMed

    Ilisca, Ernest; Ghiglieno, Filippo

    2016-09-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main 'symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted 'electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted 'nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and 'continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

  8. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

    NASA Astrophysics Data System (ADS)

    Ilisca, Ernest; Ghiglieno, Filippo

    2016-09-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

  9. 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).

  10. Dependence of hydrogen released on the charge state of incident ions

    NASA Astrophysics Data System (ADS)

    Gupta, D. P.; Chauhan, R. S.; Kumar, S.; Diwan, P. K.; Khan, S. A.; Tripathi, A.; Singh, F.; Ghosh, S.; Avasthi, D. K.; Mittal, V. K.

    2006-06-01

    The behavior of polymers under heavy ion bombardment is of great interest. In the present study, hydrogen released from polypropylene (PP) and polyethylene terephthalate (PET) was investigated as a function of charge state (11(+) , 14(+) , and 25(+) ) for 130 MeV 107 Ag ions. It was found that hydrogen released from the polymers varies as alpha q(n) , where n was found to be 2.98 and 1.94 for PP and PET, respectively, when compared with the value of similar to 3.0 reported in the literature for different polymers and ion combinations. Radii of the damaged zones or ion track formed were deduced from the slope of the hydrogen released versus ion fluence curves. This radius was also found to depend upon the charge state of the incident ion. It varies as beta q(m) , where m is 1.25 and 0.741 for PP and PET, respectively.

  11. 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

  12. 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

  13. 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.

  14. SPITZER IRAC DETECTION AND ANALYSIS OF SHOCKED MOLECULAR HYDROGEN EMISSION

    SciTech Connect

    Ybarra, Jason E.; Lada, Elizabeth A.

    2009-04-10

    We use statistical equilibrium equations to investigate the Infrared Array Camera (IRAC) color space of shocked molecular hydrogen. The location of shocked H{sub 2} in [3.6] - [4.5] versus [4.5] - [5.8] color is determined by the gas temperature and density of neutral atomic hydrogen. We find that high excitation H{sub 2} emission falls in a unique location in the color-color diagram and can unambiguously be distinguished from stellar sources. In addition to searching for outflows, we show that the IRAC data can be used to map the thermal structure of the shocked gas. We analyze archival Spitzer data of Herbig-Haro object HH 54 and create a temperature map, which is consistent with spectroscopically determined temperatures.

  15. Damage cross-sections for MeV energy He ion induced hydrogen ejection in polymers-material structure effects

    NASA Astrophysics Data System (ADS)

    Salah, H.; Touchrift, B.

    2004-03-01

    Using the elastic recoil detection analysis (ERDA) method for hydrogen analysis, a He-4(+) ion beam was used simultaneously for irradiating samples and as a tool to measure the hydrogen desorption yield as a function of irradiation dose. The influence of molecular structure on helium-induced desorption is studied for different polymers. The dose-response curves of hydrogen released from irradiated structures are presented and used to determine the damage cross-sections. The deduced desorption extent for a single impact is of the order of a few Angstroms, revealing localized regions of desorption. Hydrogen desorption is found to be sensitive to chemical composition of the target. The overall experimental data of the hydrogen desorption yield are described by the same function of the type Y(phi) = (C/phi(n) ) exp (-sigma phi) where phi is the irradiation dose and C and n are a fitting parameter. The first part of the function describes 'prompt ejection', predominant at lower irradiation dose where the created latent tracks remain separated. The exponential term accounts for the 'thermal ejection' process activated by ion-track overlapping involved at higher irradiation doses. A threshold dose is found that separates the two regimes and above which the overlapping tracks form a highly heated condensed gas and activate chemical processes. Chemical modifications have been studied using infrared-absorption spectroscopy, which reveal the formation of stable molecules that could desorb intact.

  16. Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

    DOE PAGES

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

    2016-04-20

    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 measuredmore » in diamond anvil cell experiments but at 25-30 GPa higher pressure. Here, 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.« less

  17. Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

    PubMed Central

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

    2016-01-01

    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

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

    PubMed

    O'Neal, Kristi L; Weber, Stephen G

    2009-01-08

    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.

  19. Effect of nickel grid parameters on production of negative hydrogen ions

    SciTech Connect

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

    2014-06-15

    Negative hydrogen ions are produced by plasma-assisted catalytic ionization using a nickel grid. When positive ions passing through the grid are decelerated by an electric field, the extraction current density of passing positive ions is sharply reduced by neutralization and negative ionization of the ions. This phenomenon is found to depend on the specific surface area of the grid and the current density.

  20. 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.

  1. Status of Charge Exchange Cross Section Measurements for Highly Charged Ions on Atomic Hydrogen

    NASA Astrophysics Data System (ADS)

    Draganic, I. N.; Havener, C. C.; Schultz, D. R.; Seely, D. G.; Schultz, P. C.

    2011-05-01

    Total cross sections of charge exchange (CX) for C5+, N6+, and O7+ ions on ground state atomic hydrogen are measured in an extended collision energy range of 1 - 20,000 eV/u. Absolute CX measurements are performed using an improved merged-beams technique with intense highly charged ion beams extracted from a 14.5 GHz ECR ion source mounted on a high voltage platform. In order to improve the problematic H+ signal collection for these exoergic CX collisions at low relative energies, a new double focusing electrostatic analyzer was installed. Experimental CX data are in good agreement with all previous H-oven relative measurements at higher collision energies. We compare our results with the most recent molecular orbital close-coupling (MOCC) and atomic orbital close-coupling (AOCC) theoretical calculations. Work supported by the NASA Solar & Heliospheric Physics Program NNH07ZDA001N, the Office of Fusion Energy Sciences and the Division of Chemical Sciences, Geosciences, and Biosciences, and the Office of Basic Energy Sciences of the U.S. DoE.

  2. Dielectric spectroscopy investigation of ion-containing and intermolecular hydrogen-bonded polymer systems

    NASA Astrophysics Data System (ADS)

    Atorngitjawat, Pornpen

    Ion-containing and intermolecular hydrogen-bonded polymers are used widely in a variety of industrial and commercial applications, from food packaging to battery electrolytes to pharmaceuticals. Yet the dynamics of these polymers, which are both complex and important to the application, are poorly understood. This thesis provides the first systematic study of the dynamics of several ion-containing and intermolecular hydrogen-bonded polymers by broadband dielectric relaxation spectroscopy. The systems under consideration include sulfonated polystyrene (SPS) in acid (SPS-H) and neutralized forms, and mixtures of poly(2-vinylpyridine) (P2VPy) with lithium perchlorate (LiClO4) and low molecular weight phenolic molecules. Dynamic mechanical analysis, Fourier transform infrared spectroscopy, differential scanning calorimetry, small-angle X-ray scattering and wide-angle X-ray diffraction were employed in a complementary role. Multiple relaxations were generally observed at high temperatures. For SPS ionomers, the segmental process, Maxwell-Wagner-Sillars interfacial polarization, and electrode polarization were detected. Three relaxations were also found in spectra of SPS-H, attributed to the segmental process, hydrogen bond association/dissociation, and electrode polarization. Three dielectric relaxations above the segmental process were observed for P2VPy-LiClO4 mixtures: ion-mode relaxation, slow hindered segmental relaxation and electrode polarization. However, only electrode polarization was observed above the segmental relaxation for all P2VPy--small phenolic molecule mixtures, except P2VPy + 10 mol% 2,3,3,4,4,5-hexahydroxybenzophenone. This mixture exhibited an additional relaxation due to Maxwell-Wagner-Sillars interfacial polarization, arising from the existence of phase-separated complexes within the P2VPy matrix. Sub-Tg local relaxations were suppressed by ionic intermolecular interactions for SPS ionomers and P2VPy-LiClO4 mixtures. Intermolecular hydrogen

  3. Size scaling of negative hydrogen ion sources for fusion

    SciTech Connect

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

    2015-04-08

    The RF-driven negative hydrogen ion source (H{sup −}, D{sup −}) 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.

  4. Microinstabilities in hydrogen- and helium-dominated multi-ion-species plasmas in LHD

    NASA Astrophysics Data System (ADS)

    Nunami, Masanori; Nakata, Motoki; Sugama, Hideo; Tanaka, Kenji; Toda, Shinichiro

    2017-04-01

    The ion scale microinstabilities in the large helical device (LHD) are investigated by the gyrokinetic simulations for the multi-ion-species plasmas including hydrogen, helium, and impurity ions. The observations in the LHD experiments show that the ion temperature increases with the decreases of the ratio of hydrogen density to helium density. It is found from the linear gyrokinetic simulations with the multi-ion-species and real-mass kinetic electrons in the LHD discharges that the growth rates of the ion scale microinstabilities are reduced for the helium-dominated multi-species plasma compared with the hydrogen-dominated one. In addition to the differences of the conditions including the temperature, the density profiles, and the temperature ratio between both plasmas, due to the dependence on the mass number and the electric charge of the mixed ion species, the mixing length estimates obtained from the linear simulations predicts smaller ion thermal diffusivity for the helium-dominated plasma than the hydrogen-dominated one in the hydrogen gyro-Bohm unit, which is consistent with the experimental results.

  5. Laser photodetachment diagnostics of a 1/3-size negative hydrogen ion source for NBI

    SciTech Connect

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

    2015-04-08

    To investigate the flows of charged particles in front of the plasma grid (PG) in a negative hydrogen ion source, the information of the local densities of electrons and negative hydrogen ions (H-) are necessary. For this purpose, the laser photodetachment is applied for pure hydrogen plasmas and Cs-seeded plasma in a 1/3-size negative hydrogen ion source in NIFS-NBI test stand. The H- density obtained by photodetachment is calibrated by the results from cavity ring-down (CRD). The pressure dependence and PG bias dependence of the local H- density are presented and discussed. The results show that H- density increases significantly by seeding Cs into the plasma. In Cs-seeded plasma, relativity exists between the H- ion density and plasma potential.

  6. Laser photodetachment diagnostics of a 1/3-size negative hydrogen ion source for NBI

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    To investigate the flows of charged particles in front of the plasma grid (PG) in a negative hydrogen ion source, the information of the local densities of electrons and negative hydrogen ions (H-) are necessary. For this purpose, the laser photodetachment is applied for pure hydrogen plasmas and Cs-seeded plasma in a 1/3-size negative hydrogen ion source in NIFS-NBI test stand. The H- density obtained by photodetachment is calibrated by the results from cavity ring-down (CRD). The pressure dependence and PG bias dependence of the local H- density are presented and discussed. The results show that H- density increases significantly by seeding Cs into the plasma. In Cs-seeded plasma, relativity exists between the H- ion density and plasma potential.

  7. Reduction of friction stress of ethylene glycol by attached hydrogen ions.

    PubMed

    Li, Jinjin; Zhang, Chenhui; Deng, Mingming; Luo, Jianbin

    2014-11-27

    In the present work, it is shown that the friction stress of ethylene glycol can decrease by an order of magnitude to achieve superlubricity if there are hydrogen ions attached on the friction surfaces. An ultra-low friction coefficient (μ = 0.004) of ethylene glycol between Si3N4 and SiO2 can be obtained with the effect of hydrogen ions. Experimental result indicates that the hydrogen ions adsorbed on the friction surfaces forming a hydration layer and the ethylene glycol in the contact region forming an elastohydrodynamic film are the two indispensable factors for the reduction of friction stress. The mechanism of superlubricity is attributed to the extremely low shear strength of formation of elastohydrodynamic film on the hydration layer. This finding may introduce a new approach to reduce friction coefficient of liquid by attaching hydrogen ions on friction surfaces.

  8. Reduction of friction stress of ethylene glycol by attached hydrogen ions

    PubMed Central

    Li, Jinjin; Zhang, Chenhui; Deng, Mingming; Luo, Jianbin

    2014-01-01

    In the present work, it is shown that the friction stress of ethylene glycol can decrease by an order of magnitude to achieve superlubricity if there are hydrogen ions attached on the friction surfaces. An ultra-low friction coefficient (μ = 0.004) of ethylene glycol between Si3N4 and SiO2 can be obtained with the effect of hydrogen ions. Experimental result indicates that the hydrogen ions adsorbed on the friction surfaces forming a hydration layer and the ethylene glycol in the contact region forming an elastohydrodynamic film are the two indispensable factors for the reduction of friction stress. The mechanism of superlubricity is attributed to the extremely low shear strength of formation of elastohydrodynamic film on the hydration layer. This finding may introduce a new approach to reduce friction coefficient of liquid by attaching hydrogen ions on friction surfaces. PMID:25428584

  9. Reduction of friction stress of ethylene glycol by attached hydrogen ions

    NASA Astrophysics Data System (ADS)

    Li, Jinjin; Zhang, Chenhui; Deng, Mingming; Luo, Jianbin

    2014-11-01

    In the present work, it is shown that the friction stress of ethylene glycol can decrease by an order of magnitude to achieve superlubricity if there are hydrogen ions attached on the friction surfaces. An ultra-low friction coefficient (μ = 0.004) of ethylene glycol between Si3N4 and SiO2 can be obtained with the effect of hydrogen ions. Experimental result indicates that the hydrogen ions adsorbed on the friction surfaces forming a hydration layer and the ethylene glycol in the contact region forming an elastohydrodynamic film are the two indispensable factors for the reduction of friction stress. The mechanism of superlubricity is attributed to the extremely low shear strength of formation of elastohydrodynamic film on the hydration layer. This finding may introduce a new approach to reduce friction coefficient of liquid by attaching hydrogen ions on friction surfaces.

  10. 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.

  11. Vibrationally excited molecular hydrogen in the upper atmosphere of Jupiter

    NASA Astrophysics Data System (ADS)

    Cravens, T. E.

    1987-10-01

    Experiments on the Voyager 1 and 2 spacecraft and observations made by the International Ultraviolet Explorer (IUE) have provided evidence for the existence of energetic particle precipitation into the upper atmosphere of Jupiter from the magnetosphere. This auroral precipitation has been shown to generate large ionization and dissociation rates, to excite auroral emissions, and also to vibrationally excite molecular hydrogen. A theoretical model of vibrationally excited H2 in the upper atmosphere of Jupiter is presented in this paper. Models are considered for both the auroral region and also for lower latitudes, where H2 is vibrationally excited owing to processes associated with the absorption of solar ultraviolet radiation.

  12. Thermal cycling and high power density hydrogen ion beam irradiation of tungsten layers on tungsten substrate

    NASA Astrophysics Data System (ADS)

    Airapetov, A. A.; Begrambekov, L. B.; Gretskaya, I. Yu; Grunin, A. V.; Dyachenko, M. Yu; Puntakov, N. A.; Sadovskiy, Ya A.

    2016-09-01

    Tungsten layers with iron impurity were deposited on tungsten substrates modeling re-deposited layers in a fusion device. The samples were tested by thermocycling and hydrogen ion beam tests. Thermocycling revealed globule formation on the surface. The size of the globules depended on iron impurity content in the coating deposited. Pore formation was observed which in some cases lead to exfoliation of the coatings. Hydrogen ion irradiation lead to formation of blisters on the coating and finally its exfoliation.

  13. 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

  14. Calculations of some weakly bound diatomic molecular negative ions

    SciTech Connect

    Li, Y.; Lin, C.D. )

    1999-09-01

    We examine the existence of stable bound states of some diatomic molecular ions where the neutral molecule itself is either unbound or barely bound. Two bound states have been found for the HeH[sup [minus

  15. Controlling hydrogen scrambling in multiply charged protein ions during collisional activation: Implications for top-down HDX MS utilizing collisional activation in the gas phase

    PubMed Central

    Abzalimov, Rinat R.; Kaltashov, Igor A.

    2010-01-01

    Hydrogen exchange in solution combined with ion fragmentation in the gas phase followed by MS detection emerged in recent years as a powerful tool to study higher order protein structure and dynamics. However, certain type of ion chemistry in the gas phase, namely internal rearrangement of labile hydrogen atoms (the so-called hydrogen scrambling), is often cited as a factor limiting the utility of this experimental technique. Although several studies have been carried out to elucidate the roles played by various factors in the occurrence and the extent of hydrogen scrambling, there is still no consensus as to what experimental protocol should be followed in order to avoid or minimize it. In this study we employ fragmentation of mass-selected subpopulations of protein ions to assess the extent of internal proton mobility prior to dissociation. A unique advantage of tandem MS is that not only does it provide a means to map deuterium content of protein ions whose overall levels of isotope incorporation can be precisely defined by controlling mass selection window, but also correlates this spatial isotope distributions with such global characteristic as the protein ion charge state. Hydrogen scrambling does not occur when the charge state of the precursor protein ions selected for fragmentation is high. Fragment ions derived from both N- and C-terminal parts of the protein are equally unaffected by scrambling. However, spatial distribution of deuterium atoms obtained by fragmenting low charge-density protein ions is consistent with a very high degree of scrambling prior to the dissociation events. The extent of hydrogen scrambling is also high when multi-stage fragmentation is used to probe deuterium incorporation locally. Taken together, the experimental results provide a coherent picture of intra-molecular processes occurring prior to the dissociation event and provide guidance for the design of experiments whose outcome is unaffected by hydrogen scrambling. PMID

  16. Affinity of molecular ions for DNA structures is determined by solvent-accessible surface area.

    PubMed

    Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Sugimoto, Naoki

    2014-08-14

    It is considered that Hoogsteen base pairs and DNA triplex structures play important roles in cellular processes even though these structures are less than duplexes of Watson-Crick base pairs. Molecular ions clearly affect the stability of DNA structures in vivo; however, the mechanisms are unknown. Here, we investigated the effects of sodium ions, choline ions, and tetramethylammonium ions on DNA triplexes using molecular dynamics simulations. We found that nonpolar interactions, which are associated with van der Waals interactions, and solvent-accessible surface area were more important than polar or electrostatic interactions in determining the affinity of a molecular cation for the DNA groove areas. The free energy gain due to a cation that fit optimally within a DNA groove was larger than the free energy loss due to the effect of dehydration. Cations with shapes complementary to that of a particular DNA groove configuration stabilized triplex formation, but cations that disturbed hydrogen bonds between DNA bases were destabilizing. These stabilizing and destabilizing mechanisms of molecular cations were also applicable to a DNA duplex composed of Watson-Crick base pairs. The molecular-level view of cation interactions with DNA structures will guide the design of DNA devices, DNA-based drugs, and genetic therapies.

  17. Characteristics of hydrogen ion transport in urinary bladder of water turtle.

    PubMed

    Steinmetz, P R

    1967-10-01

    The mechanism of acidification by the urinary bladder of the water turtle was studied in an in vitro system which permitted control and measurement of electrical and concentration driving forces. The rate of hydrogen ion secretion was measured by means of a pH stat technique in the absence of exogenous carbon dioxide and bicarbonate. Transport of hydrogen ion into the solution bathing the mucosal surface of the bladder was associated with the appearance of alkali in the serosal compartment. The mean rate of hydrogen ion secretion in the absence of electrical and concentration gradients across the bladder was 0.96 mumole/hr. The secretion rate was only slightly greater in the presence of the spontaneous potential difference. The maximal hydrogen ion gradient that could be generated by the bladder was 3.33 pH units in the presence of the spontaneous voltage and 3.02 pH units in the short-circuited state. Hydrogen ion secretion was markedly reduced by acetazolamide and anaerobiosis, which indicated that under our experimental conditions acidification depended on the production and enzymatic hydration of metabolic carbon dioxide. On the basis of the stoichiometry of the pH changes across the membrane under different conditions, it is suggested that the active transport mechanism for hydrogen ion is located near the mucosal surface of the epithelial cell and that the alkali generated in back of the pump moves passively into the serosal fluid along an electrochemical gradient.

  18. 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).

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

    SciTech Connect

    Lan, Chune; Xue, Jianming; Zhang, Yanwen; Morris, James R.; Zhu, Zihua; Gao, Yuan; Wang, Yugang; Yan, Sha; Weber, William J.

    2012-09-01

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

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

    SciTech Connect

    Lan, Chune; Xue, Jianming; Zhang, Yanwen; Morris, James R; Zhu, Zihua; Gao, Yuan; Wang, Yugang; Yan, Sha; Weber, William J

    2012-01-01

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

  1. 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

  2. Graphene nanostructures as tunable storage media for molecular hydrogen

    NASA Astrophysics Data System (ADS)

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

    2005-07-01

    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. This paper was submitted directly (Track II) to the PNAS office.Abbreviations: DOE, U.S. Department of Energy; DOS, density-of-states; LJ, Lennard-Jones MP2, second-order Møller-Plessett PAH, polycyclic aromatic hydrocarbon; PES, potential energy surface.

  3. 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

  4. 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).

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

    PubMed

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

    2015-06-04

    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.

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

    PubMed

    Hankel, Marlies; Zhang, Hong; Nguyen, Thanh X; Bhatia, Suresh K; Gray, Stephen K; Smith, Sean C

    2011-05-07

    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(2)/D(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(2) transport is dramatically favored over H(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(2)/D(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 through the pore mouth, is also

  7. 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

  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. Ab initio study of structural and mechanical property of solid molecular hydrogens

    NASA Astrophysics Data System (ADS)

    Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

    2015-06-01

    Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

  10. Ion beam sculpting molecular scale devices

    NASA Astrophysics Data System (ADS)

    Stein, Derek Martin

    We envision solid-state nanopores at the heart of a device capable of detecting, manipulating, and ultimately sequencing individual DNA molecules. To reliably fabricate holes whose diameter is commensurate with that of the DNA molecule (˜2nm), low energy ion beams are employed to tailor the size of holes in solid-state membranes by a new technique we call "ion beam sculpting". The transmission rate of ions through the hole is monitored to provide a direct, real-time measure of the hole area that is used as a feedback signal to trigger the termination of the ion irradiation process when the desired hole size is obtained. The sensitivity of the transmitted ion count rate to atomic-scale material rearrangements at the perimeter of a hole led to a surprising discovery: Low-energy ion beams stimulate the lateral transport of matter when incident on a surface, resulting in the growth of a thin film from the boundary of a hole that closes the hole. The net flow of matter is determined by a competition between sputter erosion, which opens the hole, and a hole closing process that dominates at high temperature and low flux. The timescale for lateral matter transport under ion irradiation is surprisingly long---on the order of a second. Two physical models are proposed to account for the surprising ion-stimulated transport of matter. One model is based on the viscous flow of a stressed surface layer, while the other is based on the diffusion of mobile, ion-stimulated species at the surface of the material into the hole. The predictions of the latter are compared to ion beam sculpting experiments. We exploit ion beam sculpting to fabricate solid-state nanopores used as electronic detectors of individual DNA molecules. In ionic solution, negatively charged DNA molecules are drawn to the nanopore by an applied electrochemical potential, resulting in a detectable characteristic ionic current blockade when a molecules occludes the nanopore. The applicability of the ion sculpting

  11. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

    PubMed Central

    Ghiglieno, Filippo

    2016-01-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main ‘symmetry-breaking’ interactions are brought together. In a typical channel, the electron spin–orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule–solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted ‘electronic’ conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted ‘nuclear’, the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and ‘continui’ of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule–solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures. PMID:27703681

  12. Method and system for producing hydrogen using sodium ion separation membranes

    SciTech Connect

    Bingham, Dennis N; Klingler, Kerry M; Turner, Terry D; Wilding, Bruce M; Frost, Lyman

    2013-05-21

    A method of producing hydrogen from sodium hydroxide and water is disclosed. The method comprises separating sodium from a first aqueous sodium hydroxide stream in a sodium ion separator, feeding the sodium produced in the sodium ion separator to a sodium reactor, reacting the sodium in the sodium reactor with water, and producing a second aqueous sodium hydroxide stream and hydrogen. The method may also comprise reusing the second aqueous sodium hydroxide stream by combining the second aqueous sodium hydroxide stream with the first aqueous sodium hydroxide stream. A system of producing hydrogen is also disclosed.

  13. Molecular Designs for Controlling the Local Environments around Metal Ions

    PubMed Central

    Cook, Sarah A.; Borovik, A.S.

    2015-01-01

    CONSPECTUS 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. Non-covalent 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 FeIII–oxo species directly from the activation of O2 that was subsequently oxidized to form a monomeric FeIV–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 MnIII–oxo center that was prepared from water could be converted to a high spin MnV–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 MnIV–oxyl species rather than the isoelectronic MnV–oxo system as the key oxidant based on computational studies. However, there is no experimental information to support the existence

  14. Ion pairing in molecular simulations of aqueous alkali halide solutions

    PubMed Central

    Fennell, Christopher J.; Bizjak, Alan; Vlachy, Vojko; Dill, Ken A.

    2009-01-01

    Using classical molecular dynamics simulations, we study ion-ion interactions in water. We study the potentials of mean force (PMF) for the full set of alkali halide ion pairs, and in each case, we test different parameter sets for modeling both the water and the ions. Altogether, we compared 300 different PMFs. We also calculate association equilibrium constants (KA) and compare them to two types of experiments. Of additional interest here was the proposition of Collins called the ‘law of matching water affinities’, where the relative affinity of ions in solution depends on the matching of cation and anion sizes. From observations on the relative depths of the free energies of the contact ion pair (CIP) and the solvent-shared ion pair (SIP), along with related solvent structure analyses, we find a good correlation with this proposition: small-small and large-large should associate in water and small-large should be more dissociated. PMID:19206510

  15. Ion pairing in molecular simulations of aqueous alkali halide solutions.

    PubMed

    Fennell, Christopher J; Bizjak, Alan; Vlachy, Vojko; Dill, Ken A

    2009-05-14

    Using classical molecular dynamics simulations, we study ion-ion interactions in water. We study the potentials of mean force (PMF) for the full set of alkali halide ion pairs, and in each case, we test different parameter sets for modeling both the water and the ions. Altogether, we compared 300 different PMFs. We also calculate association equilibrium constants (KA) and compare them to two types of experiments. Of additional interest here was the proposition of Collins called the "law of matching water affinities", where the relative affinity of ions in solution depends on the matching of cation and anion sizes. From observations on the relative depths of the free energies of the contact ion pair (CIP) and the solvent-shared ion pair (SIP), along with related solvent structure analyses, we find a good correlation with this proposition: small-small and large-large should associate in water, and small-large should be more dissociated.

  16. Dissociative processes in electron-molecular ion collisions

    NASA Astrophysics Data System (ADS)

    Djuric, Nada; Dunn, Gordon H.

    1998-10-01

    There is renewed interest in dissociation of molecular ions, primarily due to needs for modeling plasma generators for etching and deposition and for modeling edge plasmas for fusion reactors. At the same time, there are improvements in experimental techniques; e.g. use of heavy-ion storage rings has opened possibilities in dissociation studies of vibrationally relaxed molecular ions. At electron energies below the dissociation energy (D_e) of a molecular ion, the most importanat process is dissociative recombination (DR). Once the energy is above D_e, dissociative excitation (DE) is allowed, and at even higher energies dissociative ionization (DI) is energetically possible. In JILA we set up an apparatus wherein light fragment ions from DE of heteronuclear molecular ions are detected. In the heavy-ion storage ring at Stockholm (CRYRING) detection of neutral fragments was used for DE and DR studies. We will discuss the techniques and give examples of DE and DI obtainet at JILA and CRYRING [1,2,3]. Work supported in part by the Office of Fusion Energy of the U. S. DOE under Contract No. DE-A105-86ER53237 with NIST and in part by the Swedish Natural Science Research Council. 1. N. Djuric et al., Phys. Rev. A 56, 2887 (1997). 2. J. Semaniak et al., Ap. J. 498, 886 (1998). 3. J. R. Peterson et al., J. Chem. Phys. 108, 1978 (1998)

  17. Anomalous Decline of Molecular Ion Mobility in Cooled Helium Gas

    NASA Astrophysics Data System (ADS)

    Ohtsuki, Kazumasa; Hananoe, Masatoshi; Matsuzawa, Michio

    2005-11-01

    We present a first successful theoretical account of the ion mobilities of N2+ and O2+ in helium gas at 4.3 K. Measured mobilities of various molecular ions at low effective temperatures reportedly tend to values smaller than their polarization limits, with the exception of N2+ [J. Sanderson , J. Phys. BJPAPEH0953-4075 26, L465 (1993)10.1088/0953-4075/26/15/006; J. SandersonJ. Phys. BJPAPEH0953-407527, L433 (1994)10.1088/0953-4075/27/14/021]. The present theoretical results obtained by the classical trajectory calculations agree with the experimental ones very well, and make it definitive that the anomalous decline of molecular ion mobility is caused by a Feshbach-like resonance due to the anisotropic interaction potential between a molecular ion and a helium atom. The mechanism thus revealed is supported by quantitative quantum mechanical calculations. The process appears very similar to that of laser cooling.

  18. 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.

  19. Correlated sputtering from a hydrogen-terminated Si surface by individual highly charged ion impacts

    NASA Astrophysics Data System (ADS)

    Tona, Masahide; Sakurai, Makoto; Yamada, Chikashi; Ohtani, Shunsuke

    2010-09-01

    The interaction of slow iodine highly charged ions (HCIs), Iq+, with a hydrogen-terminated Si(1 1 1)-(1 × 1) surface was investigated for a wide range of q from 17 to 53 (fully stripped ion). The coincidence measurement for secondary ion emission reveals that correlated sputtering is enhanced toward higher q, that is, while Si+ sputtering is anti-correlated with H+, multiple H+ are simultaneously emitted. The direct observation of the HCI-bombarded surface with a scanning tunneling microscope supports the result of the multiple hydrogen emission. These results are discussed in consideration of the strong Coulomb interaction of incident HCIs with the surface and subsurface atoms.

  20. Negative hydrogen ion production in multicusp volume source with a pulsed discharge (abstract)a)

    NASA Astrophysics Data System (ADS)

    Bacal, M.; Belchenko, Yu. I.

    1996-03-01

    The pulsed operation of a negative ion volume source has been investigated, both with a magnetic filter present and without it, under conditions of full-scale acceleration of the extracted negative hydrogen ion beam. We report the observation of three afterglow negative ion peaks. As the negative ion current during the discharge pulse, each of the afterglow peaks can be optimized by varying the pressure, the plasma electrode bias and the extraction voltage. Under optimum conditions, the negative ion current during the discharge pulse exceeds the afterglow peaks.

  1. 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

  2. Negative hydrogen ions extracted from metal grids and an ionic plasma owing to diffusion

    NASA Astrophysics Data System (ADS)

    Oohara, W.; Yokoyama, H.; Takamori, S.; Kamikawa, T.; Anegawa, N.

    2017-02-01

    Metal grids made of nickel, copper, titanium, and iron are used for production of negative hydrogen ions through the irradiation of positive ions. It is easy to determine the existing negative ions in the diffused plasma through the Langmuir probe measurement; however, the negative current, indicating the diminution of the extraction current from the grid, is found to not clearly depend on the work function and electronegativity.

  3. Contribution of wall material to the vibrational excitation and negative ion formation in hydrogen negative ion sources (invited)

    NASA Astrophysics Data System (ADS)

    Bacal, M.; Ivanov, A. A.; Glass-Maujean, M.; Matsumoto, Y.; Nishiura, M.; Sasao, M.; Wada, M.

    2004-05-01

    The wall production contribution to the negative hydrogen ion formation in multicusp ion sources has been investigated using the photodetachment diagnostic (for determining the negative ion density and temperature), negative ion and electron extraction, and vacuum ultraviolet (VUV) emission spectroscopy. The wall material was modified either by depositing thin films from filaments made of different material or by depositing fresh material of the same filament. Thus we show that a fresh tantalum film leads to enhanced negative ion density and enhanced temperature of the hot negative ion population. The slow poisoning effect due to argon additive also indicates the presence of the wall contribution to H- formation. The study of the VUV spectra with different wall materials indicates the presence of vibrationally excited states of H2.

  4. Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Kawashima, Yukio; Tachikawa, Masanori

    2013-05-01

    Ab initio path integral molecular dynamics simulation was performed to understand the nuclear quantum effect on the hydrogen bond of hydrogen malonate anion. Static calculation predicted the proton transfer barrier as 0.12 kcal/mol. Conventional ab initio molecular dynamics simulation at 300 K found proton distribution with a double peak on the proton transfer coordinate. Inclusion of thermal effect alone elongates the hydrogen bond length, which increases the barrier height. Inclusion of nuclear quantum effect washes out this barrier, and distributes a single broad peak in the center. H/D isotope effect on the proton transfer is also discussed.

  5. Optimised surface-electrode ion-trap junctions for experiments with cold molecular ions

    NASA Astrophysics Data System (ADS)

    Mokhberi, A.; Schmied, R.; Willitsch, S.

    2017-04-01

    We discuss the design and optimisation of two types of junctions between surface-electrode radiofrequency ion-trap arrays that enable the integration of experiments with sympathetically cooled molecular ions on a monolithic chip device. A detailed description of a multi-objective optimisation procedure applicable to an arbitrary planar junction is presented, and the results for a cross junction between four quadrupoles as well as a quadrupole-to-octupole junction are discussed. Based on these optimised functional elements, we propose a multi-functional ion-trap chip for experiments with translationally cold molecular ions at temperatures in the millikelvin range. This study extends complex chip-based trapping techniques to Coulomb-crystallised molecular ions with potential applications in mass spectrometry, spectroscopy, controlled chemistry and quantum technology.

  6. Blister formation in Mo/Si multilayered structures induced by hydrogen ions

    NASA Astrophysics Data System (ADS)

    van den Bos, R. A. J. M.; Lee, C. J.; Benschop, J. P. H.; Bijkerk, F.

    2017-07-01

    We report on blister formation in nanometer thick Mo/Si multilayer structures due to exposure to hydrogen ion fluxes. The influence of hydrogen flux and ion energy for blister formation have been measured and compared to a blister model. The blister number density increases significantly around 100 eV when increasing the ion energy from 50 to 200 eV. This stepwise behavior could be explained by the fact that for energies  >100 eV hydrogen ions could directly penetrate to the depth where delamination takes place. From the blister model also the blisters internal pressure and surface energy was calculated to be around 100-800 MPa and γ =1.87~\\text{J}~{{\\text{m}}-2} respectively.

  7. How Hydrogen Bonds Affect the Growth of Reverse Micelles around Coordinating Metal Ions.

    PubMed

    Qiao, Baofu; Demars, Thomas; Olvera de la Cruz, Monica; Ellis, Ross J

    2014-04-17

    Extensive research on hydrogen bonds (H-bonds) have illustrated their critical role in various biological, chemical and physical processes. Given that existing studies are predominantly performed in aqueous conditions, how H-bonds affect both the structure and function of aggregates in organic phase is poorly understood. Herein, we investigate the role of H-bonds on the hierarchical structure of an aggregating amphiphile-oil solution containing a coordinating metal complex by means of atomistic molecular dynamics simulations and X-ray techniques. For the first time, we show that H-bonds not only stabilize the metal complex in the hydrophobic environment by coordinating between the Eu(NO3)3 outer-sphere and aggregating amphiphiles, but also affect the growth of such reverse micellar aggregates. The formation of swollen, elongated reverse micelles elevates the extraction of metal ions with increased H-bonds under acidic condition. These new insights into H-bonds are of broad interest to nanosynthesis and biological applications, in addition to metal ion separations.

  8. Depopulation of metastable helium by radiative association with hydrogen and lithium ions

    SciTech Connect

    Augustovičová, L.; Soldán, P.; Kraemer, W. P.

    2014-02-10

    Depopulation of metastable He(2{sup 3}S) by radiative association with hydrogen and lithium ions is investigated using a fully quantal approach. Rate coefficients for spontaneous and stimulated radiative association of the HeH{sup +}, HeD{sup +}, and LiHe{sup +} molecular ions on the spin-triplet manifold are presented as functions of temperature considering the association to rotational-vibrational states of the lowest triplet electronic states a {sup 3}Σ{sup +} and b {sup 3}Σ{sup +} from the continuum states of the b {sup 3}Σ{sup +} electronic state. Evaluation of the rate coefficients is based on highly accurate quantum calculations, taking into account all possible state-to-state transitions at thermal energies (for spontaneous association) or at higher background energies (stimulated association). As expected, calculations show that the rate coefficients for radiative association to the a state are several orders of magnitude larger than the one for the b state formation. A noticeable effect by blackbody background radiation on the radiative association is only obtained for the b → b process. Aspects of the formation and abundance of the metastable HeH{sup +}(a {sup 3}Σ{sup +}) in astrophysical environments are briefly discussed.

  9. Multi-ion detection and molecular switching behaviour of reversible dual fluorescent sensor.

    PubMed

    Basheer, Sabeel M; Muralisankar, M; Anjana, T V; Aneesrahman, K N; Sreekanth, Anandaram

    2017-07-05

    The selective chemosensing behaviour of imidazole bisthiocarbohydrazone (IBTC) towards F(-) and Cu(2+) are studied via colorimetric, UV-Visible, fluorescence spectra studies, and binding constants were calculated. The (1)H NMR titration study strongly support that the deprotonation of IBTC followed by the hydrogen bond formation via N1H1 and N2H2 protons with fluoride ion. The fluorescence inactive IBTC-Cu complex became fluorescence active in the presence of perchlorate (ClO4(-)) ion. The selective detection of perchlorate ion was also explained. The F(-) sensing mechanism of IBTC has been investigated by Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) methods. The theoretical outcomes well reproduce the experimental results. And it concluded the NH protons, nearby the imine group was first captured by the added F(-) ion and then deprotonation happened followed by the formation of hydrogen bond. The IBTC found good reversibility character with the alternative addition of Ca(2+) and F(-). The multi-ion detection of IBTC was used to construct the NOR, OR and INHIBITION molecular logic gates. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Multi-ion detection and molecular switching behaviour of reversible dual fluorescent sensor

    NASA Astrophysics Data System (ADS)

    Basheer, Sabeel M.; Muralisankar, M.; Anjana, T. V.; Aneesrahman, K. N.; Sreekanth, Anandaram

    2017-07-01

    The selective chemosensing behaviour of imidazole bisthiocarbohydrazone (IBTC) towards F- and Cu2 + are studied via colorimetric, UV-Visible, fluorescence spectra studies, and binding constants were calculated. The 1H NMR titration study strongly support that the deprotonation of IBTC followed by the hydrogen bond formation via N1sbnd H1 and N2sbnd H2 protons with fluoride ion. The fluorescence inactive IBTC-Cu complex became fluorescence active in the presence of perchlorate (ClO4-) ion. The selective detection of perchlorate ion was also explained. The F- sensing mechanism of IBTC has been investigated by Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) methods. The theoretical outcomes well reproduce the experimental results. And it concluded the Nsbnd H protons, nearby the imine group was first captured by the added F- ion and then deprotonation happened followed by the formation of hydrogen bond. The IBTC found good reversibility character with the alternative addition of Ca2 + and F-. The multi-ion detection of IBTC was used to construct the NOR, OR and INHIBITION molecular logic gates.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations.

    PubMed

    Morales, Miguel A; Pierleoni, Carlo; Ceperley, D M

    2010-02-01

    We present a study of hydrogen at pressures higher than molecular dissociation using the coupled electron-ion Monte Carlo method. These calculations use the accurate reptation quantum Monte Carlo method to estimate the electronic energy and pressure while doing a Monte Carlo simulation of the protons. In addition to presenting simulation results for the equation of state over a large region of the phase diagram, we report the free energy obtained by thermodynamic integration. We find very good agreement with density-functional theory based molecular-dynamics calculations for pressures beyond 600 GPa and densities above rho=1.4 g/cm(3) , both for thermodynamic and structural properties. This agreement provides a strong support to the different approximations employed in the density-functional treatment of the system, specifically the approximate exchange-correlation potential and the use of pseudopotentials for the range of densities considered. We find disagreement with chemical models, which suggests that a reinvestigation of planetary models--previously constructed using the Saumon-Chabrier-Van Horn equations of state--might be needed.

  16. New hydrogen titanium phosphate sulfate electrodes for Li-ion and Na-ion batteries

    NASA Astrophysics Data System (ADS)

    Zhao, Ran; Mieritz, Daniel; Seo, Dong-Kyun; Chan, Candace K.

    2017-03-01

    NASICON-type materials with general formula AxM2(PO4)3 (A = Li or Na, M = Ti, V, and Fe) are promising candidates for Li- and Na-ion batteries due to their open three-dimensional framework structure. Here we report the electrochemical properties of hydrogen titanium phosphate sulfate, H0.4Ti2(PO4)2.4(SO4)0.6 (HTPS), a new mixed polyanion material with NASICON structure. Micron-sized HTPS aggregates with crystallite grain size of ca. 23 nm are synthesized using a sol-gel synthesis in an acidic medium. The properties of the as-synthesized HTPS, ball-milled HTPS, and samples prepared as carbon composites using an in-situ glucose decomposition reaction are investigated. A capacity of 148 mAh g-1 corresponding to insertion of 2 Li+ per formula unit is observed in the ball-milled HTPS over the potential window of 1.5-3.4 V vs. Li/Li+. Lithiation at ca. 2.8 and 2.5 V is determined to occur through filling of the M1 and M2 sites, respectively. Powder X-ray diffraction (PXRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) are used characterize the HTPS before and after cycling. Evaluation of the HTPS in a Na-ion cell is also performed. A discharge capacity of 93 mAh g-1 with sodiation at ca. 2.9 and 2.2 V vs. Na/Na+ is observed.

  17. Modulating memristive performance of hexagonal WO3 nanowire by water-oxidized hydrogen ion implantation

    PubMed Central

    Zhou, Yong; Peng, Yuehua; Yin, Yanling; Zhou, Fang; Liu, Chang; Ling, Jing; Lei, Le; Zhou, Weichang; Tang, Dongsheng

    2016-01-01

    In a two-terminal Au/hexagonal WO3 nanowire/Au device, ions drifting or carriers self-trapping under external electrical field will modulate the Schottky barriers between the nanowire and electrodes, and then result in memristive effect. When there are water molecules adsorbed on the surface of WO3 nanowire, hydrogen ions will generate near the positively-charged electrode and transport in the condensed water film, which will enhance the memristive performance characterized by analogic resistive switching remarkably. When the bias voltage is swept repeatedly under high relative humidity level, hydrogen ions will accumulate on the surface and then implant into the lattice of the WO3 nanowire, which leads to a transition from semiconducting WO3 nanowire to metallic HxWO3 nanowire. This insulator-metal transition can be realized more easily after enough electron-hole pairs being excited by laser illumination. The concentration of hydrogen ions in HxWO3 nanowire will decrease when the device is exposed to oxygen atmosphere or the bias voltage is swept in atmosphere with low relative humidity. By modulating the concentration of hydrogen ions, conductive hydrogen tungsten bronze filament might form or rupture near electrodes when the polarity of applied voltage changes, which will endow the device with memristive performance characterized by digital resistive switching. PMID:27600368

  18. Independence of hydrogen ion secretion and transport of other electrolytes in turtle bladder.

    PubMed

    Steinmetz, P R; Omachi, R S; Frazier, H S

    1967-10-01

    The relationship between hydrogen ion secretion and the transport of other electrloytes was examined in the isolated urinary bladder of the water turtle. Symmetrical solutions which were free from exogenous carbon dioxide and bicarbonate bathed the two surfaces of the preparation, and the spontaneous electrical potential of the bladder was nullified by a voltage clamp. Active transport of sodium from mucosal to serosal medium was confirmed by simultaneous bidirectional flux measurements and found to be slightly, but not significantly, greater than the short-circuit current. In the absence of sodium in the bathing solutions, the normal potential difference across the bladder reversed and the current required to nullify this reversed potential difference had the same magnitude as the simultaneously measured rate of hydrogen ion secretion. The results indicate that, under these experimental conditions, the bladder transports sodium and hydrogen ion actively, but that chloride movement does not contribute to the short-circuit current. The rate of secretion of hydrogen ion was not affected by replacement of the sodium in the bathing media by cesium, or by inhibition of sodium transport by dinitrophenol. Acidification continued when chloride in the solutions was replaced by sulfate, or when potassium or calcium was removed from the solution bathing the mucosal surface. Secretion of hydrogen ion by the turtle bladder is not dependent on the simultaneous transport of other electrolytes across the bladder.

  19. Near-surface hydrogen depletion of diamond-like carbon films produced by direct ion deposition

    NASA Astrophysics Data System (ADS)

    Markwitz, Andreas; Gupta, Prasanth; Mohr, Berit; Hübner, René; Leveneur, Jerome; Zondervan, Albert; Becker, Hans-Werner

    2016-03-01

    Amorphous atomically flat diamond-like carbon (DLC) coatings were produced by direct ion deposition using a system based on a Penning ion source, butane precursor gas and post acceleration. Hydrogen depth profiles of the DLC coatings were measured with the 15N R-NRA method using the resonant nuclear reaction 1H(15N, αγ)12C (Eres = 6.385 MeV). The films produced at 3.0-10.5 kV acceleration voltage show two main effects. First, compared to average elemental composition of the film, the near-surface region is hydrogen depleted. The increase of the hydrogen concentration by 3% from the near-surface region towards the bulk is attributed to a growth model which favours the formation of sp2 hybridised carbon rich films in the film formation zone. Secondly, the depth at which the maximum hydrogen concentration is measured increases with acceleration voltage and is proportional to the penetration depth of protons produced by the ion source from the precursor gas. The observed effects are explained by a deposition process that takes into account the contributions of ion species, hydrogen effusion and preferential displacement of atoms during direct ion deposition.

  20. Modulating memristive performance of hexagonal WO3 nanowire by water-oxidized hydrogen ion implantation.

    PubMed

    Zhou, Yong; Peng, Yuehua; Yin, Yanling; Zhou, Fang; Liu, Chang; Ling, Jing; Lei, Le; Zhou, Weichang; Tang, Dongsheng

    2016-09-07

    In a two-terminal Au/hexagonal WO3 nanowire/Au device, ions drifting or carriers self-trapping under external electrical field will modulate the Schottky barriers between the nanowire and electrodes, and then result in memristive effect. When there are water molecules adsorbed on the surface of WO3 nanowire, hydrogen ions will generate near the positively-charged electrode and transport in the condensed water film, which will enhance the memristive performance characterized by analogic resistive switching remarkably. When the bias voltage is swept repeatedly under high relative humidity level, hydrogen ions will accumulate on the surface and then implant into the lattice of the WO3 nanowire, which leads to a transition from semiconducting WO3 nanowire to metallic HxWO3 nanowire. This insulator-metal transition can be realized more easily after enough electron-hole pairs being excited by laser illumination. The concentration of hydrogen ions in HxWO3 nanowire will decrease when the device is exposed to oxygen atmosphere or the bias voltage is swept in atmosphere with low relative humidity. By modulating the concentration of hydrogen ions, conductive hydrogen tungsten bronze filament might form or rupture near electrodes when the polarity of applied voltage changes, which will endow the device with memristive performance characterized by digital resistive switching.

  1. Modulating memristive performance of hexagonal WO3 nanowire by water-oxidized hydrogen ion implantation

    NASA Astrophysics Data System (ADS)

    Zhou, Yong; Peng, Yuehua; Yin, Yanling; Zhou, Fang; Liu, Chang; Ling, Jing; Lei, Le; Zhou, Weichang; Tang, Dongsheng

    2016-09-01

    In a two-terminal Au/hexagonal WO3 nanowire/Au device, ions drifting or carriers self-trapping under external electrical field will modulate the Schottky barriers between the nanowire and electrodes, and then result in memristive effect. When there are water molecules adsorbed on the surface of WO3 nanowire, hydrogen ions will generate near the positively-charged electrode and transport in the condensed water film, which will enhance the memristive performance characterized by analogic resistive switching remarkably. When the bias voltage is swept repeatedly under high relative humidity level, hydrogen ions will accumulate on the surface and then implant into the lattice of the WO3 nanowire, which leads to a transition from semiconducting WO3 nanowire to metallic HxWO3 nanowire. This insulator-metal transition can be realized more easily after enough electron-hole pairs being excited by laser illumination. The concentration of hydrogen ions in HxWO3 nanowire will decrease when the device is exposed to oxygen atmosphere or the bias voltage is swept in atmosphere with low relative humidity. By modulating the concentration of hydrogen ions, conductive hydrogen tungsten bronze filament might form or rupture near electrodes when the polarity of applied voltage changes, which will endow the device with memristive performance characterized by digital resistive switching.

  2. Molecular dynamics simulation analysis of ion irradiation effects on plasma-liquid interface

    NASA Astrophysics Data System (ADS)

    Minagawa, Yudai; Shirai, Naoki; Uchida, Satoshi; Tochikubo, Fumiyoshi

    2013-09-01

    Nonthermal atmospheric plasmas are used in a wide range of fields because the high-density plasma can be easily irradiated to various substances such as solid, liquid, biological object and so on. On the other hand, the mechanisms of physical and chemical phenomena at the plasma-liquid interface are not well understood yet. To investigate the effects of ion impact from plasma on water surface, we analyzed behavior of liquid water by classical molecular dynamics simulation. Simulation system consists of an irradiation particle in gas phase and 2000 water molecules in liquid phase. O+ ion with 10 eV or 100 eV was impinged on the water surface. Ion impact induced increasing water temperature and ejection of water molecules. The averaged number of evaporated water molecules by ion impact is 0.6 molecules at 10 eV and 7.0 molecules at 100 eV. The maximum ion penetration depth was 1.14 nm at 10 eV and 2.75 nm at 100 eV. Ion entering into water disturbs the stable hydrogen bonding configurations between water molecules and gives energy to water molecules. Some water molecules rotated and moved by ion interaction impact on other water molecules one after another. When the water molecule near the surface received strongly repulsive force, it released into gas phase. This work was supported financially in part by a Grant-in-Aid for Scientific Research on Innovation Areas (No21110007) from MEXT, Japan.

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

    DOEpatents

    Hershcovitch, Ady

    1987-01-01

    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 intersected by a beam of laser light. Photodetachment is effected in a uniform magnetic field that is provided around the beam of H.sup.- ions to spin polarize the H.sup.- ions and produce first and second populations or groups of ions, having their respective proton spin aligned either with the magnetic field or opposite to it. The intersecting beam of laser light is directed to selectively neutralize a majority of the ions in only one population, or given spin polarized group of H.sup.- ions, without neutralizing the ions in the other group thereby forming a population of H.sup.- ions each of which has its proton spin down, and a second group or population of H.sup.o atoms having proton spin up. Finally, the two groups of ions are separated from each other by magnetically bending the group of H.sup.- ions away from the group of neutralized ions, thereby to form an intense H.sup.- ion beam that is directed toward a predetermined objective.

  4. Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks.

    PubMed

    Yang, Qingyuan; Zhong, Chongli

    2005-06-23

    Metal-organic frameworks (MOFs) are thought to be a set of promising hydrogen storage materials; however, little is known about the interactions between hydrogen molecules and pore walls as well as the diffusivities of hydrogen in MOFs. In this work, we performed a systematic molecular simulation study on the adsorption and diffusion of hydrogen in MOFs to provide insight into molecular-level details of the underlying mechanisms. This work shows that metal-oxygen clusters are preferential adsorption sites for hydrogen in MOFs, and the effect of the organic linkers becomes evident with increasing pressure. The hydrogen storage capacity of MOFs is similar to carbon nanotubes, which is higher than zeolites. Diffusion of hydrogen in MOFs is an activated process that is similar to diffusion in zeolites. The information derived in this work is useful to guide the future rational design and synthesis of tailored MOF materials with improved hydrogen adsorption capability.

  5. Low fragment polyatomic molecular ion source by using permanent magnets.

    PubMed

    Takeuchi, Mitsuaki; Hayashi, Kyouhei; Imanaka, Kousuke; Ryuto, Hiromichi; Takaoka, Gikan H

    2014-02-01

    Electron-ionization-type polyatomic molecular ion source with low fragment was developed by using a pair of ring-shaped Sm-Co magnets. The magnets were placed forward and backward side of ionization part to confine electrons extracted from a thermionic cathode. Calculated electron trajectory of the developed ion source was 20 times longer than that of an ordinary outer filament configuration that has no magnetic confinement. Mass spectra of the molecular ions generated from n-tetradecane (C14H30) gas exhibited 4 times larger intensity than that of the ordinary configuration in a range of mass/charge from 93 to 210 u. This indicates that suppression of fragment ion was obtained by increase of low energy electrons resulted from the electron confinement.

  6. Estimate of ionicity of zeolite NaA using the frequency shift values of physisorbed molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Larin, Alexander V.

    1996-08-01

    An estimate of the ionicity of the zeolite NaA is given. It is based on the fitting of the frequency shift value of the fundamental vibrational transition in physisorbed molecular hydrogen. The interaction energy U is calculated by ion-molecule pairwise addition with the ions of the zeolite. Frequency shift values are calculated as a displacement of vibrational levels of the fundamental transition due to the interaction of hydrogen with the zeolite.The level positions are calculated by integration of the Schrodinger vibrational equation. The contributions to the total frequency shift value of a hindered rotation and of a centre of mass vibration are estimated. The influence of the zeolite parameters on the resulting ionicity is discussed.

  7. Interaction of toluene with two-color asymmetric laser fields: Controlling the directional emission of molecular hydrogen fragments

    SciTech Connect

    Kaziannis, S.; Kotsina, N.; Kosmidis, C.

    2014-09-14

    The interaction of toluene with strong asymmetric two-color laser irradiation of 40 fs duration is studied by means of Time of flight mass spectrometry. Highly energetic H{sub 2}{sup +} and H{sub 3}{sup +} fragment ions are produced through an isomerization process taking place within transient multiply charged parent ions. Comparative study of deuterium labeled toluene isotopes enables the discrimination between molecular hydrogen fragments formed exclusively within the CH{sub 3}- part from those that require hydrogen atom exchange between the former and the phenyl moiety. It is demonstrated that by manipulating the relative phase of the ω/2ω field components the selective ionization of oriented toluene molecules can be used as a tool to control the directional emission of the H{sub 2}{sup +}, H{sub 3}{sup +} species.

  8. Molecular dynamics simulation of effect of hydrogen atoms on crack propagation behavior of α-Fe

    NASA Astrophysics Data System (ADS)

    Song, H. Y.; Zhang, L.; Xiao, M. X.

    2016-12-01

    The effect of the hydrogen concentration and hydrogen distribution on the mechanical properties of α-Fe with a pre-existing unilateral crack under tensile loading is investigated by molecular dynamics simulation. The results reveal that the models present good ductility when the front region of crack tip has high local hydrogen concentration. The peak stress of α-Fe decreases with increasing hydrogen concentration. The studies also indicate that for the samples with hydrogen atoms, the crack propagation behavior is independent of the model size and boundaries. In addition, the crack propagation behavior is significantly influenced by the distribution of hydrogen atoms.

  9. Towards the Precision Spectroscopy of a Single Molecular Ion

    NASA Astrophysics Data System (ADS)

    Lin, Yen-Wei

    This dissertation presents some development of the single molecular ion precision spectroscopy experiment including construction of the project, spectroscopy state readout, and production of ultracold molecules. Such molecular ion spectroscopy aims at testing fundamental physics such as probing the time variation of electron-proton mass ratio. The theories and characterization of ion traps are first discussed along with information regarding building the ion trapping systems. Then, routines in this project such as loading ions, Doppler laser cooling, excessive micromotion compensation, secular motion detection, and fluorescence imaging are deliberated. In the state readout experiment, the coherent motion of a single trapped barium ion resonantly driving by a radiation pressure is studied. By scattering of order only one hundred photons, the radiation pressure is able to seed a laser-cooled ion with a secular oscillation that is detectable by the Doppler velocimetry technique after proper motional amplification. This seeding method provides a mapping between the ion's internal configuration and its secular motion and can be used to read out the spectroscopy results from a single non-fluorescing ion with a partially-closed cycling transition. The work of ultracold molecule production is done with silicon monoxide ions, which has a strong vibration-conserved spontaneous decay branching. Therefore, by optically pumping the rotational cooling transitions in silicon monoxide ions with a broadband radiation, the population can be efficiently driven into the ground rotational state before falling into other manifolds. To avoid the rotational heating transition, the broadband source, derived from a femtosecond pulsed laser, is spectrally filtered using an ultrashort pulse shaper.

  10. Impact-parameter dependence of the energy loss of fast molecular clusters in hydrogen

    NASA Astrophysics Data System (ADS)

    Fadanelli, R. C.; Grande, P. L.; Schiwietz, G.

    2008-03-01

    The electronic energy loss of molecular clusters as a function of impact parameter is far less understood than atomic energy losses. For instance, there are no analytical expressions for the energy loss as a function of impact parameter for cluster ions. In this work, we describe two procedures to evaluate the combined energy loss of molecules: Ab initio calculations within the semiclassical approximation and the coupled-channels method using atomic orbitals; and simplified models for the electronic cluster energy loss as a function of the impact parameter, namely the molecular perturbative convolution approximation (MPCA, an extension of the corresponding atomic model PCA) and the molecular unitary convolution approximation (MUCA, a molecular extension of the previous unitary convolution approximation UCA). In this work, an improved ansatz for MPCA is proposed, extending its validity for very compact clusters. For the simplified models, the physical inputs are the oscillators strengths of the target atoms and the target-electron density. The results from these models applied to an atomic hydrogen target yield remarkable agreement with their corresponding ab initio counterparts for different angles between cluster axis and velocity direction at specific energies of 150 and 300 keV/u.

  11. Effects of discharge chamber length on the negative ion generation in volume-produced negative hydrogen ion source

    SciTech Connect

    Chung, Kyoung-Jae; Jung, Bong-Ki; An, YoungHwa; Dang, Jeong-Jeung; Hwang, Y. S.

    2014-02-15

    In a volume-produced negative hydrogen ion source, control of electron temperature is essential due to its close correlation with the generation of highly vibrationally excited hydrogen molecules in the heating region as well as the generation of negative hydrogen ions by dissociative attachment in the extraction region. In this study, geometric effects of the cylindrical discharge chamber on negative ion generation via electron temperature changes are investigated in two discharge chambers with different lengths of 7.5 cm and 11 cm. Measurements with a radio-frequency-compensated Langmuir probe show that the electron temperature in the heating region is significantly increased by reducing the length of the discharge chamber due to the reduced effective plasma size. A particle balance model which is modified to consider the effects of discharge chamber configuration on the plasma parameters explains the variation of the electron temperature with the chamber geometry and gas pressure quite well. Accordingly, H{sup −} ion density measurement with laser photo-detachment in the short chamber shows a few times increase compared to the longer one at the same heating power depending on gas pressure. However, the increase drops significantly as operating gas pressure decreases, indicating increased electron temperatures in the extraction region degrade dissociative attachment significantly especially in the low pressure regime. It is concluded that the increase of electron temperature by adjusting the discharge chamber geometry is efficient to increase H{sup −} ion production as long as low electron temperatures are maintained in the extraction region in volume-produced negative hydrogen ion sources.

  12. Calculating Conductance of Ion Channels - Linking Molecular Dynamics and Electrophysiology

    NASA Astrophysics Data System (ADS)

    Wilson, Michael A.; Pohorille, Andrew

    2015-01-01

    Molecular dynamics computer simulations were combined with an electrodiffusion model to compute conduction of simple ion channels. The main assumptions of the model, and the consistency, efficiency and accuracy of the ion current calculations were tested and found satisfactory. The calculated current-voltage dependence for a synthetic peptide channel is in agreement with experiments and correctly captures the asymmetry of current with respect to applied field.

  13. Spectroscopy of atomic and molecular ions using quantum logic

    NASA Astrophysics Data System (ADS)

    Schmidt, P. O.; Rosenband, T.; Koelemeij, J. C. J.; Hume, D. B.; Itano, W. M.; Bergquist, J. C.; Wineland, D. J.

    2006-10-01

    Recently developed techniques for quantum computation using trapped ions allow precise coherent control of the internal and external states of single atoms. Here we report how these techniques can be employed to perform precision spectroscopy of atomic and molecular ions that lack accessible transitions for laser cooling and detection. Furthermore, we discuss how quantum logic can be used to laser-cool molecules to near their rotational and vibrational ground state by avoiding detrimental spontaneous emission of photons from the molecule.

  14. Quantum molecular dynamics simulations of hydrogen production and solar cells

    NASA Astrophysics Data System (ADS)

    Mou, Weiwei

    The global energy crisis presents two major challenges for scientists around the world: Producing cleaner energy which is sustainable for the environment; And improving the efficiency of energy production as well as consumption. It is crucial and yet elusive to understand the atomistic mechanisms and electronic properties, which are needed in order to tackle those challenges. Quantum molecular dynamics simulations and nonadiabatic quantum molecular dynamics are two of the dominant methods used to address the atomistic and electronic properties in various energy studies. This dissertation is an ensemble of three studies in energy research: (1) Hydrogen production from the reaction of aluminum clusters with water to provide a renewable energy cycle; (2) The photo-excited charge transfer and recombination at a quaterthiophene/zinc oxide interface to improve the power conversion efficiency of hybrid poly(3-hexylthiophene) (P3HT) /ZnO solar cells; and (3) the charge transfer at a rubrene/C60 interface to understand why phenyl groups in rubrene improve the performance of rubrene/C60 solar cells.

  15. Molecular hydrogen suppresses activated Wnt/β-catenin signaling

    PubMed Central

    Lin, Yingni; Ohkawara, Bisei; Ito, Mikako; Misawa, Nobuaki; Miyamoto, Kentaro; Takegami, Yasuhiko; Masuda, Akio; Toyokuni, Shinya; Ohno, Kinji

    2016-01-01

    Molecular hydrogen (H2) is effective for many diseases. However, molecular bases of H2 have not been fully elucidated. Cumulative evidence indicates that H2 acts as a gaseous signal modulator. We found that H2 suppresses activated Wnt/β-catenin signaling by promoting phosphorylation and degradation οf β-catenin. Either complete inhibition of GSK3 or mutations at CK1- and GSK3-phosphorylation sites of β-catenin abolished the suppressive effect of H2. H2 did not increase GSK3-mediated phosphorylation of glycogen synthase, indicating that H2 has no direct effect on GSK3 itself. Knock-down of adenomatous polyposis coli (APC) or Axin1, which form the β-catenin degradation complex, minimized the suppressive effect of H2 on β-catenin accumulation. Accordingly, the effect of H2 requires CK1/GSK3-phosphorylation sites of β-catenin, as well as the β-catenin degradation complex comprised of CK1, GSK3, APC, and Axin1. We additionally found that H2 reduces the activation of Wnt/β-catenin signaling in human osteoarthritis chondrocytes. Oral intake of H2 water tended to ameliorate cartilage degradation in a surgery-induced rat osteoarthritis model through attenuating β-catenin accumulation. We first demonstrate that H2 suppresses abnormally activated Wnt/β-catenin signaling, which accounts for the protective roles of H2 in a fraction of diseases. PMID:27558955

  16. Gadolinium-hydrogen ion exchange of zirconium phosphate

    NASA Technical Reports Server (NTRS)

    Liu, D. C.; Power, J. L.

    1972-01-01

    The Gd(+3)/H(+) ion exchange on a commercial zirconium phosphate ion exchanger was investigated in chloride, sulfate, and phosphate solutions of Gd(+3) at gadolinium concentrations of 0.001 to 1 millimole per cc and in the pH range of 0 to 3.5. Relatively low Gd(+3) capacities, in the range of 0.01 to 0.1 millimole per g of ion exchanger were found at room temperature. A significant difference in Gd(+3) sorption was observed, depending on whether the ion exchanger was converted from initial conditions of greater or lesser Gd(+3) sorption than the specific final conditions. Correlations were found between decrease in Gd(+3) capacity and loss of exchanger phosphate groups due to hydrolysis during washing and between increase in capacity and treatment with H3PO4. Fitting of the experimental data to ideal ion exchange equilibrium expressions indicated that each Gd(+3) ion is sorbed on only one site of the ion exchanger. The selectivity quotient was determined to be 2.5 + or - 0.4 at room temperature on gadolinium desorption in chloride solutions.

  17. Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production

    SciTech Connect

    Ho, Ming-Hsun; Chen, Shentan; Rousseau, Roger J.; Dupuis, Michel; Bullock, R. Morris; Raugei, Simone

    2013-06-03

    Recent advances in Ni-based bio-inspired catalysts obtained in the Center for Molecular Electrocatalysis, an Energy Frontier Research Center (EFRC) at the Pacific Northwest National Laboratory, demonstrated the possibility of cleaving H2 or generating H2 heterolytically with turnover frequencies comparable or superior to those of hydrogenase enzymes. In these catalysts the transformation between H2 and protons proceeds via an interplay between proton, hydride and electron transfer steps and involves the interaction of a dihydrogen molecule with both a Ni(II) center and with pendant amine bases incorporated in a six-membered ring, which act as proton relays. These catalytic platforms are well designed in that when protons are correctly positioned (endo) toward the Raugei-ACS-Books.docxPrinted 12/18/12 2 metal center, catalysis proceeds at very high rates. We will show that the proton removal (for H2 oxidation) and proton delivery (for H2 production) are often the rate determining steps. Furthermore, the presence of multiple protonation sites gives rise to reaction intermediates with protons not correctly positioned (exo relative to the metal center). These isomers are easily accessible kinetically and are detrimental to catalysis because of the slow isomerization processes necessary to convert them to the catalytically competent endo isomers. In this chapter we will review the major findings of our computational investigation on the role of proton relays for H2 chemistry and provide guidelines for the design of new catalysts. This research was carried out in the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a Raugei-Bio-Inspired Molecular-Catalysts-for-Hydrogen- Oxidation-and-Hydrogen

  18. Gas Feeding System Supplying the U-400M Cyclotron Ion Source with Hydrogen Isotopes

    NASA Astrophysics Data System (ADS)

    Yukhimchuk, A. A.; Antilopov, V. V.; Apasov, V. A.; Vinogradov, Yu. I.; Golubkov, A. N.; Gornostaev, Ye. V.; Grishechkin, S. K.; Demin, A. M.; Zlatoustovski, S. V.; Klevtsov, V. G.; Kuryakin, A. V.; Malkov, I. N.; Musyaev, R. K.; Pustovoi, V. I.; Bekhterev, V. V.; Bogomolov, S. L.; Gulbekian, G. G.; Yefremov, A. A.; Zelenak, A.; Leporis, M.; Loginov, V. N.; Oganessian, Yu. Ts.; Pashchenko, S. V.; Rodin, A. M.; Smirnov, Yu. I.; Ter-Akopian, G. M.; Yazvitski, N. Yu.

    2005-09-01

    Automated system feeding into ion source hydrogen isotopes as molecules with preset ratio of the fluxes is described. The control system automatically maintained the working parameters and provided graphic and digital representation of the controlled processes. The radiofrequency (RF) ion source installed at the axial injection line of the cyclotron produced ion beams of HD+, HT+, DT+, D2H+, etc. At a several months DT+ beam acceleration the tritium consumption was less than 108 Bq/hr. The intensity of a 58.2 MeV triton beam (T+ ions) extracted from the cyclotron chamber was about 10 nA.

  19. Photocatalytic activity of quantum dots incorporated in molecular sieves for generation of hydrogen.

    PubMed

    Pourahmad, Afshin

    2012-08-01

    MCM-41 molecular sieve coupled with lead sulfide quantum dots (PbS-MCM-41) was prepared by ion-exchange method. The photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-vis spectroscopy, infrared spectroscopy (IR) and BET (Brunauer-Emmett-Teller) experiments. Exciton absorption peak at higher energy than the fundamental absorption edge of bulk lead sulfide indicates quantum confinement effects in quantum dots as a consequence of their small size. The hydrogen production rate from water photocatalytic decomposition under visible light irradiation (λ>400nm) over PbS nanoparticles formed in mesoporous material was much higher compared to the bulk PbS. Copyright © 2012 Elsevier B.V. All rights reserved.

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

    SciTech Connect

    Jacox, Marilyn E.

    2015-01-22

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

  1. Operation of RF driven negative ion source in a pure-hydrogen mode

    SciTech Connect

    Abdrashitov, G.; Belchenko, Yu. Gusev, I.; Senkov, D.; Sanin, A.; Shikhovtsev, I.; Kondakov, A.; Ivanov, A. A.; Sotnikov, O.

    2015-04-08

    The production of negative hydrogen ions in the radio-frequency driven long-pulsed source with external antenna is studied. RF drivers with various geometry of external antenna, Faraday shield and magnets at the rear flange were examined. H- beam extraction through the single emission aperture was performed in the source pure-hydrogen mode with no external seed of alkali additives. H- beam with ion emission current density up to 5 mA/cm{sup 2} and energy up to 75 keV was regularly obtained in the 1 s pulses of the pure-hydrogen mode. The regular temporal increase of H- ion production due to deposition of impurities on the plasma grid surface was recorded. The H- emission current density increased up to 9 mA/cm{sup 2} in this case.

  2. Operation of RF driven negative ion source in a pure-hydrogen mode

    NASA Astrophysics Data System (ADS)

    Abdrashitov, G.; Belchenko, Yu.; Ivanov, A. A.; Gusev, I.; Senkov, D.; Sanin, A.; Shikhovtsev, I.; Sotnikov, O.; Kondakov, A.

    2015-04-01

    The production of negative hydrogen ions in the radio-frequency driven long-pulsed source with external antenna is studied. RF drivers with various geometry of external antenna, Faraday shield and magnets at the rear flange were examined. H- beam extraction through the single emission aperture was performed in the source pure-hydrogen mode with no external seed of alkali additives. H- beam with ion emission current density up to 5 mA/cm2 and energy up to 75 keV was regularly obtained in the 1 s pulses of the pure-hydrogen mode. The regular temporal increase of H- ion production due to deposition of impurities on the plasma grid surface was recorded. The H- emission current density increased up to 9 mA/cm2 in this case.

  3. High Power Ion Heating in Helium and Hydrogen Plasmas for Advanced Plasma Thrusters

    NASA Astrophysics Data System (ADS)

    Ando, Akira; Hagiwara, Tatsuya; Domon, Masakazu; Taguchi, Takahiro

    High power ion cyclotron resonance heating is performed in a fast-flowing plasma operated with hydrogen and helium gases. Ion heating is clearly observed in hydrogen plasma as well as in helium plasma. The resonance region of magnetic field is broader and wave absorption efficiency is higher in hydrogen plasma than those in helium plasma. The thermal energy of the heated ions is converted to the kinetic energy of the exhaust plume by passing through a diverging magnetic nozzle set in a downstream region. In the magnetic nozzle energy conversion occurred as keeping the magnetic moment constant, but some discrepancy was observed in larger gradient of magnetic field. The kinetic energy of the exhaust plume is successfully controlled by an input power of radio-frequency wave, which is one of the key technologies for the Variable Specific Impulse Magnetoplasma Rocket (VASIMR) type plasma thruster.

  4. A simple correction for the Born approximation for electron impact excitation of hydrogenic ions

    NASA Technical Reports Server (NTRS)

    Jung, Young-Dae

    1992-01-01

    An analytic procedure is developed for obtaining the electron impact excitation cross sections for hydrogenic ions. A simple modification of the Born approximation, in order to include Coulomb focusing of the continuum wave functions, produces the correct energy dependence of the cross section near excitation threshold. This procedure is used to compute the 1s yields 2s and 1s yields 2p excitation cross sections for hydrogenic ions (Z approaches infinity), and compare these modified-Born cross sections with numerical Colomb-Born calculations. The modified-Born cross sections agree well with the Coulomb-Born cross sections and thus provide a reliable generalized analytic expression for electron impact excitation of hydrogenic ions. By treating effective charges, the results in this work can be extended to nonhydrogenic target systems.

  5. First experiments with Cs doped Mo as surface converter for negative hydrogen ion sources

    NASA Astrophysics Data System (ADS)

    Schiesko, L.; Cartry, G.; Hopf, C.; Höschen, T.; Meisl, G.; Encke, O.; Heinemann, B.; Achkasov, K.; Amsalem, P.; Fantz, U.

    2015-08-01

    A study was conducted on the properties of molybdenum implanted with caesium as an approach to reduce the Cs consumption of negative hydrogen ion sources based on evaporated Cs. The depth profiles of the implanted Cs were simulated by SDTrimSP and experimentally determined by X-ray photoelectron spectroscopy depth profiling. In particular, one year after implantation, the depth profiles showed no signs of Cs diffusion into the molybdenum, suggesting long term stability of the implanted Cs atoms. The H- surface generation mechanisms on the implanted samples in hydrogen plasma were investigated, and the stability of the H- yield during four hours low power hydrogen plasma discharges was demonstrated. An estimation of the work function reduction (-0.8 eV) by the Cs implantation was performed, and a comparison of the relative negative ion yields between the implanted samples and highly oriented pyrolitic graphite showed that the Cs doped Mo negative ion yield was larger.

  6. Structural and thermotropic peculiarities of hydrogen-bonded liquid crystals confined in mesoporous molecular sieves

    NASA Astrophysics Data System (ADS)

    Gnatyuk, I.; Gavrilko, T.; Yaroshchuk, O.; Holovina, N.; Shcherban, N.; Baran, J.; Drozd, M.

    2016-12-01

    The phase behaviour and structural organization of hydrogen-bonded liquid crystals were investigated under confinement to mesoporous molecular sieves. As such liquid crystalline compounds, 4-hexylbenzoic and 4-butylcyclohexanecarboxylic acids with different head group structure and alkyl chain length where selected and filled in the AlMCM-41 sieves. With FTIR spectroscopy it was found that some part of incorporated acid molecules, presumably located in the inner space of the AlMCM-41 pores, is in undissociated form of open dimers or chain associates and thus shows spectroscopic features characteristic to the bulk-like species. The other FTIR spectra components indicate strong interaction of the incorporated monomeric molecules with the pore surface. Two specific mechanisms are shown to be involved in molecular interactions at the interface: (1) deprotonation of monomeric acid molecules on the pore surface with formation of COO- carboxylate ions and (2) bonding of these ions to the pore surface by a coordinated bond R-COO-…Al+ with Lewis acid sites. Differential scanning calorimetry revealed that these near-surface processes lead to complete suppression of mesomorphic properties of the studied acids under confinement to nanopores.

  7. Speed of sound in solid molecular hydrogen-deuterium: Quantum Molecular Dynamics Approximation

    NASA Astrophysics Data System (ADS)

    Guerrero, Carlo Luis; Perlado, Jose Manuel

    2016-05-01

    Uniformity of the solid layer is one of the critical points for an efficient ignition of the Deuterium-Tritium (DT) target. During the compression process this layer, perturbations grow as the Rayleigh-Taylor instability. Knowing the mechanical properties of this layer and its thermo-mechanical limits is necessary if we want to control or to minimize these instabilities. In this work we have used a simplified approach, replacing the DT ice system with a mixture of hydrogen-deuterium (HD) because beta decay of tritium complicates the analysis in the former case. Through simulation with ab initio methods we have calculated the elastic constants, the bulk modulus and sound velocity for hydrogen isotopes in solid molecular state. In this work we present the results for hydrogen-deuterium mixtures 50%-50%, at 15 K and with a compression which covers the range of 1 to 15 GPa. This system is interesting for study the early stages of the dynamic compression and provides conditions that are close to the manufacture of DT target in inertial confinement fusion. Discontinuities in the curve that have been observed on pure hydrogen, which are associated with phase transitions and the phase hysteresis.

  8. The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode.

    PubMed

    Costanzo, Francesca; Sulpizi, Marialore; Della Valle, Raffaele Guido; Sprik, Michiel

    2011-06-28

    The thermochemical constants for the oxidation of tyrosine and tryptophan through proton coupled electron transfer in aqueous solution have been computed applying a recently developed density functional theory (DFT) based molecular dynamics method for reversible elimination of protons and electrons. This method enables us to estimate the solvation free energy of a proton (H(+)) in a periodic model system from the free energy for the deprotonation of an aqueous hydronium ion (H(3)O(+)). Using the computed solvation free energy of H(+) as reference, the deprotonation and oxidation free energies of an aqueous species can be converted to pK(a) and normal hydrogen electrode (NHE) potentials. This conversion requires certain thermochemical corrections which were first presented in a similar study of the oxidation of hydrobenzoquinone [J. Cheng, M. Sulpizi, and M. Sprik, J. Chem. Phys. 131, 154504 (2009)]. Taking a different view of the thermodynamic status of the hydronium ion, these thermochemical corrections are revised in the present work. The key difference with the previous scheme is that the hydronium is now treated as an intermediate in the transfer of the proton from solution to the gas-phase. The accuracy of the method is assessed by a detailed comparison of the computed pK(a), NHE potentials and dehydrogenation free energies to experiment. As a further application of the technique, we have analyzed the role of the solvent in the oxidation of tyrosine by the tryptophan radical. The free energy change computed for this hydrogen atom transfer reaction is very similar to the gas-phase value, in agreement with experiment. The molecular dynamics results however, show that the minimal solvent effect on the reaction free energy is accompanied by a significant reorganization of the solvent.

  9. Using Hydrogen Balloons to Display Metal Ion Spectra

    ERIC Educational Resources Information Center

    Maynard, James H.

    2008-01-01

    We have optimized a procedure for igniting hydrogen-filled balloons containing metal salts to obtain the brightest possible flash while minimizing the quantity of airborne combustion products. We report air quality measurements in a lecture hall immediately after the demonstration. While we recommend that this demonstration be done outdoors or in…

  10. Using Hydrogen Balloons to Display Metal Ion Spectra

    ERIC Educational Resources Information Center

    Maynard, James H.

    2008-01-01

    We have optimized a procedure for igniting hydrogen-filled balloons containing metal salts to obtain the brightest possible flash while minimizing the quantity of airborne combustion products. We report air quality measurements in a lecture hall immediately after the demonstration. While we recommend that this demonstration be done outdoors or in…

  11. High spectral resolution observations of fluorescent molecular hydrogen in molecular clouds

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

    The 1-0 S(1) line of molecular hydrogen has been observed at high spectral resolution in several sources where the emission was suspected of being fluorescent. In NGC 2023, the Orion Bar, and Parsamyan 18, the S(1) line is unresolved, and the line center close to the rest velocity of the ambient molecular cloud. Such behavior is expected for UV-excited line emission. The H2 line widths in molecular clouds thus can serve as diagnostic for shocked and UV-excitation mechanisms. If the lines are broader than several km/s or velocity shifts are observed across a source it is likely that shocks are responsible for the excitation of the gas.

  12. High spectral resolution observations of fluorescent molecular hydrogen in molecular clouds

    SciTech Connect

    Burton, M.G.; Geballe, T.R.; Brad, P.W.J.L.; Moorhouse, A. Joint Astronomy Centre, Hilo, HI ASTRON, Amsterdam Edinburgh Univ. )

    1990-04-01

    The 1-0 S(1) line of molecular hydrogen has been observed at high spectral resolution in several sources where the emission was suspected of being fluorescent. In NGC 2023, the Orion Bar, and Parsamyan 18, the S(1) line is unresolved, and the line center close to the rest velocity of the ambient molecular cloud. Such behavior is expected for UV-excited line emission. The H2 line widths in molecular clouds thus can serve as diagnostic for shocked and UV-excitation mechanisms. If the lines are broader than several km/s or velocity shifts are observed across a source it is likely that shocks are responsible for the excitation of the gas. 27 refs.

  13. High spectral resolution observations of fluorescent molecular hydrogen in molecular clouds

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

    The 1-0 S(1) line of molecular hydrogen has been observed at high spectral resolution in several sources where the emission was suspected of being fluorescent. In NGC 2023, the Orion Bar, and Parsamyan 18, the S(1) line is unresolved, and the line center close to the rest velocity of the ambient molecular cloud. Such behavior is expected for UV-excited line emission. The H2 line widths in molecular clouds thus can serve as diagnostic for shocked and UV-excitation mechanisms. If the lines are broader than several km/s or velocity shifts are observed across a source it is likely that shocks are responsible for the excitation of the gas.

  14. Study of back streaming ion using a slot-type grounded grid in hydrogen negative-ion source

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

    The properties of cesium (Cs) recycling due to back-streaming ions have been investigated using an optical emission spec-troscopy in the hydrogen negative ion (H-) source with a slot-type grounded grid (GG). The slot-type GG performed well to enhance the beam performance, and to reduce the thermal loading on GG by high transparency. We clearly observed increase of Cs optical emission intensity during beam extraction owing to the increase of the Cs ions sputtered from the back plate of the source due to the back-streaming positive hydrogen ions. Increase of Cs is closely related with the extracted H- current, but it does not depend on the beam energy. Recycling Cs from the back plate is deeply relevant to the perveance condition of the H- beam, and is minimized at the optimum perveance. Strong Cs recycling from the back plate owing to the back-streaming ions is promoted in the high perveance condition with large divergence, which is consistent with the numerical calculation for the distribution of back streaming ions. This high Cs recycling condition, however, is not suitable for safety beam operation with high energy beam. The output of beam power is saturated by the space charge limitation, and divergent beam is trapped in the grounded grid (GG), which may cause damage on the slot-type GG surface by high thermal loading as large as in the aperture-type GG.

  15. Rates of complex formation in collisions of rotationally excited homonuclear diatoms with ions at very low temperatures: Application to hydrogen isotopes and hydrogen-containing ions

    SciTech Connect

    Dashevskaya, E.I.; Litvin, I.; Nikitin, E.E.; Troe, J.

    2005-05-08

    State-selected rate coefficients for the capture of ground and rotationally excited homonuclear molecules by ions are calculated, for low temperatures, within the adiabatic channel classical (ACCl) approximation, and, for zero temperature, via an approximate calculation of the Bethe limit. In the intermediate temperature range, the accurate quantal rate coefficients are calculated for j=0 and j=1 states of hydrogen isotopes (H{sub 2}, HD, and D{sub 2}) colliding with hydrogen-containing ions, and simple analytical expressions are suggested to approximate the rate coefficients. For the ground rotational state of diatoms, the accurate quantal rate coefficients are higher compared to their ACCl counterparts, while for the first excited rotational state the reverse is true. The physical significance of quantum effects for low-temperature capture and the applicability of the statistical description of capture are considered. Particular emphasis is given to the role of Coriolis interaction. The relevance of the present capture calculations for rates of ortho-para conversion of H{sub 2} in collisions with hydrogen-containing ions at low temperatures is discussed.

  16. Studies of negative ions by collision-induced decomposition and hydrogen-deuterium exchange techniques.

    PubMed Central

    Hunt, D F; Sethi, S K; Shabanowitz, J

    1980-01-01

    Development of two new techniques for studying the gas phase chemistry of negative ions is reported. Collision induced dissociation (CID) of (M-1)- ions has been accomplished in a newly constructed triple stage quadrupole mass spectrometer. This instrument was assembled by adding two additional Finnigan quadrupole mass filters to a Finnigan Model 3200 CI mass spectrometer. Generation of (M-1)- ions is accomplished by allowing OH- and sample to react under CI conditions in the ion source. The first quadrupole mass filter, Q1, is then employed to selectively pass the (M-1)- ion into a second quadrupole filter containing argon or neon at 10(-3) torr. On collision with the inert gas the (M-1)- ions dissociate into fragments which are then mass analyzed in the third quadrupole filter, CID spectra of (M-1)- ions from twelve carbonyl compounds are presented in this paper. Ion molecule isotope exchange reactions in the CI ion source can be used to count the number of hydrogen atoms in many different chemical environments. Collisions between sample (M-1)- ions and deuterium-labeled reagent gases (ND3, D2O, EtOD) facilitate incorporation of deuterium into the negative ion if the basicities of the sample and reagent anions are similar. Thus it is possible to selectively incorporate deuterium into many organic samples by controlling the exothermicity of the acid base, ion-molecule chemistry. PMID:7428745

  17. Studies of negative ions by collision-induced decomposition and hydrogen-deuterium exchange techniques.

    PubMed

    Hunt, D F; Sethi, S K; Shabanowitz, J

    1980-06-01

    Development of two new techniques for studying the gas phase chemistry of negative ions is reported. Collision induced dissociation (CID) of (M-1)- ions has been accomplished in a newly constructed triple stage quadrupole mass spectrometer. This instrument was assembled by adding two additional Finnigan quadrupole mass filters to a Finnigan Model 3200 CI mass spectrometer. Generation of (M-1)- ions is accomplished by allowing OH- and sample to react under CI conditions in the ion source. The first quadrupole mass filter, Q1, is then employed to selectively pass the (M-1)- ion into a second quadrupole filter containing argon or neon at 10(-3) torr. On collision with the inert gas the (M-1)- ions dissociate into fragments which are then mass analyzed in the third quadrupole filter, CID spectra of (M-1)- ions from twelve carbonyl compounds are presented in this paper. Ion molecule isotope exchange reactions in the CI ion source can be used to count the number of hydrogen atoms in many different chemical environments. Collisions between sample (M-1)- ions and deuterium-labeled reagent gases (ND3, D2O, EtOD) facilitate incorporation of deuterium into the negative ion if the basicities of the sample and reagent anions are similar. Thus it is possible to selectively incorporate deuterium into many organic samples by controlling the exothermicity of the acid base, ion-molecule chemistry.

  18. Roles of a plasma grid in a negative hydrogen ion source

    SciTech Connect

    Bacal, M.; Sasao, M.; Wada, M.; McAdams, R.

    2015-04-08

    The plasma grid is electrically biased with respect to other parts of source chamber wall in both volume sources and sources seeded with alkali metals. The roles of the plasma grid in these two kinds of sources will be described. The main functions of the plasma grid in volume sources are: optimizing the extracted negative ion current, reducing the co-extracted electron current, controlling the axial plasma potential profile, recycling the hydrogen atoms to molecules, concentrating the negative ions near its surface and, when biased positive, depleting the electron population near its surface. These functions are maintained in the sources seeded with alkali metals. However an additional function appears in the Cs seeded sources, namely direct emission of negative ions under positive ion and neutral hydrogen bombardment.

  19. Lifetime of hydrogenated composite cathodes in a vacuum arc ion source

    SciTech Connect

    Savkin, K. P. Frolova, V. P.; Nikolaev, A. G.; Yushkov, G. Yu.; Oks, E. M.; Barengolts, S. A.

    2016-02-15

    The paper reports on a study of the mass-charge state of the plasma produced in a vacuum arc discharge with composite cathodes which were copper-disk coated with a hydrogenated Zr film of thicknesses 9, 22, and 35 μm. The cathodes allow the generation of multicomponent gas and metal ion beams with a hydrogen ion content from several to several tens of percent. Also investigated is the dependence of the H ion fraction in a beam on the Zr film thickness during erosion to the point of disappearance of Zr peaks in mass-charge spectra. The ability of the vacuum arc system to produce H ions is analyzed by analyzing the cathode lifetime as a function of the film thickness and pulse repetition frequency.

  20. Predicting Molecular Crowding Effects in Ion-RNA Interactions.

    PubMed

    Yu, Tao; Zhu, Yuhong; He, Zhaojian; Chen, Shi-Jie

    2016-09-01

    We develop a new statistical mechanical model to predict the molecular crowding effects in ion-RNA interactions. By considering discrete distributions of the crowders, the model can treat the main crowder-induced effects, such as the competition with ions for RNA binding, changes of electrostatic interaction due to crowder-induced changes in the dielectric environment, and changes in the nonpolar hydration state of the crowder-RNA system. To enhance the computational efficiency, we sample the crowder distribution using a hybrid approach: For crowders in the close vicinity of RNA surface, we sample their discrete distributions; for crowders in the bulk solvent away from the RNA surface, we use a continuous mean-field distribution for the crowders. Moreover, using the tightly bound ion (TBI) model, we account for ion fluctuation and correlation effects in the calculation for ion-RNA interactions. Applications of the model to a variety of simple RNA structures such as RNA helices show a crowder-induced increase in free energy and decrease in ion binding. Such crowding effects tend to contribute to the destabilization of RNA structure. Further analysis indicates that these effects are associated with the crowder-ion competition in RNA binding and the effective decrease in the dielectric constant. This simple ion effect model may serve as a useful framework for modeling more realistic crowders with larger, more complex RNA structures.

  1. In-tank hydrogen-ferric ion recombination

    NASA Astrophysics Data System (ADS)

    Selverston, S.; Savinell, R. F.; Wainright, J. S.

    2016-08-01

    An H2sbnd Fe3+ recombination method is being developed for all-iron flow batteries. Working principles are described and a proof-of-concept in-tank reactor is demonstrated. A membrane-less galvanic reactor is characterized using potential, polarization and impedance measurements at hydrogen partial pressures ranging from 0.3 to 11.3 psig. Through a vertical reactor geometry, hydrogen recombination rates of up to 60 mA cm-2 were measured at PH2 = 4.5 psig for a reactor with a platinum loading of 3.2 mg cm-2, based on the geometric catalyzed area. This is equivalent to over 375 mA cm-2 with respect to the cross sectional area of the reactor at the waterline. This rate is sufficient that the reactor will readily fit inside the positive reservoir of a flow battery. The reactor was found to be resistant to degradation by flooding or catalyst loss.

  2. Interaction of impurity ions with a weakly non-Maxwellian simple hydrogenic plasma. [None

    SciTech Connect

    Terry, W.K.

    1988-03-01

    The average acceleration of an ensemble of /open quotes/test particles/close quotes/ in a plasma is called the /open quotes/dynamical friction/close quotes/; the average rate at which their velocity vectors spread out in velocity-space diffusion-rate tensor. These quantities are derived for impurity ions intereacting with a weakly non-Maxwellian simple hydrogenic plasma. The distribution functions for the plasma ions and electrons are written explicitly.

  3. Interaction of impurity ions with a weakly non-Maxwellian simple hydrogenic plasma

    SciTech Connect

    Terry, W.K.

    1988-08-01

    The average acceleration of an ensemble of ''test particles'' in a plasma is called the ''dynamical friction''; the average rate at which their velocity vectors spread out in velocity space is expressed in a velocity-space diffusion-rate tensor. These quantities are derived for impurity ions interacting with a weakly non-Maxwellian simple hydrogenic plasma. The distribution functions for the plasma ions and electrons are written explicitly. 5 refs., 3 figs.

  4. Distortion effects in electron excitation of hydrogen atoms by impact of heavy ions

    SciTech Connect

    Ramirez, C.A.; Rivarola, R.D.

    1995-12-01

    Electron excitation from the fundamental state of hydrogen atoms by impact of bare ions is studied at intermediate and high collision velocities. Total cross sections for final {ital np} states by impact of protons, alpha particles, and He{sup +} ions are calculated using the symmetric eikonal approximation and compared with experimental data. This comparison supports the existence of distortion effects recently predicted by Bugacov and co-workers [Phys. Rev. A {bold 47}, 1052 (1993)]. The validity of scaling laws is analyzed.

  5. Molecular secondary ion mass spectrometry: New dimensions in chemical characterization

    NASA Astrophysics Data System (ADS)

    Colton, Richard J.; Campana, Joseph E.; Kidwell, David A.; Ross, Mark M.; Wyatt, Jeffrey R.

    1985-04-01

    Secondary ion mass spectrometry (SIMS) has become a diverse tool for the study of many substances other than metals and semiconductors. This paper discusses the emission of polyatomic and molecular ions from surfaces that contain various inorganic and organic compounds including polymers and biomolecules. The mass and abundance distribution of cluster ions emitted from various solids — Van der Waals, metallic, ionic and covalent — are compared. Trends in the emission patterns are discussed in terms of a recombination or direct emission mechanism. The emission of molecular ions is also discussed with respect to the method of ionization and the various sample preparation and matrix-assisted procedures used. The matrices include various solid-state and liquid matrices such as ammonium chloride, charcoal, glycerol and gallium. Various chemical derivatization procedures have been developed to enhance the sensitivity of molecular SIMS and to detect selectively components in mixtures. The procedures are demonstrated for the low-level detection of airborne contaminants from paints, for the analysis of drugs in biological fluids, and for the sequencing of biomolecules such as peptides and sugars. The emission of characteristic fragment ions from the surfaces of polymers is also described for thick, insulating films.

  6. a Novel Method to Measure Spectra of Cold Molecular Ions

    NASA Astrophysics Data System (ADS)

    Chakrabarty, Satrajit; Holz, Mathias; Campbell, Ewen; Banerjee, Agniva; Gerlich, Dieter; Maier, John P.

    2014-06-01

    A universal method has been developed in our group for measuring the spectra of molecular ions in a 22-pole radio frequency trap at low temperatures. It is based on laser induced inhibition of complex growth (LIICG)1. At low temperatures and high number densities of buffer gas, helium attaches to ions via ternary association. The formation of these weakly bound complexes, however, is inhibited following resonant absorption of the bare molecular ion. The first successful measurements have been demonstrated on the A 2Π_u ← X ^2Σ_g^+ electronic transition of N_2^+, with some thousand N_2^+ ions, helium densities of 1015 cm-3, and storage times of 1 s. The reduction in the number of N_2+-He complexes is the result of an interplay between excitation, radiative and collisional cooling, ternary association, and collision induced dissociation, and is explained using a kinetic model. The method is also applicable to larger molecular species. In this case internal conversion following electronic excitation produces internally "hot" ions, reducing the attachment of helium. The technique is universal because complex formation can be impeded over a wide wavelength range. [1] S. Chakrbarty, M. Holz, E. K. Campbell, A. Banerjee, D. Gerlich, and J. P. Maier, J. Phys. Chem. Lett. 2013, 4, 4051.

  7. Theoretical Investigations of Negative Ions in a Hydrogen Source

    DTIC Science & Technology

    1990-08-31

    choice of trial wave function yields practically the same values of the differential and integrated cross sections for the elastic scattering as well as...results of the elastic and total scattering of electrons and positrons by a hydrogen atom obtained recently by Byron et al. 2 using the unitarized...eastic cattern 57 the imaginary part of the second Born term. Im f,92 ,. diverges in the forward direction and. for e z atom elastic scattering, the

  8. Molecular hydrogen emission as a density and temperature indicator

    NASA Astrophysics Data System (ADS)

    Wang, Xiang; Ferland, Gary J.; Baldwin, Jack A.; Loh, Edwin D.; Fabian, Andy C.; Williams, Robin

    2016-01-01

    Infrared observations have discovered a variety of objects, including filaments in the Crab Nebula and cool-core clusters of galaxies, where the 1-0 S(1) line is stronger than the infrared H I lines. A variety of processes could be responsible for this emission. Although many complete shock or PDR calculations of emission have been published, we know of no previous simple calculation that shows the emission spectrum and level populations of thermally excited low-density . We present a range of purely thermal collisional simulations, corresponding to constant gas kinetic temperature at different densities. We consider the cases where the collisions affecting H2 are predominantly with atomic or molecular hydrogen. The resulting level population (often called "excitation") diagrams show that excitation temperatures are sometimes lower than the gas kinetic temperature when the density is too low for the level populations to go to LTE. The atomic case goes to LTE at much lower densities than the molecular case due to larger collision rates. At low densities for the v=1 and 2 vibrational manifolds level populations are quasi-thermal, which could be misinterpreted as showing the gas is in LTE at high density. At low densities for the molecular case the level population diagrams are discontinuous between v=0 and 1 vibrational manifolds and between v=2, J=0, 1 and other higher J levels within the same vibrational manifold. These jumps could be used as density diagnostics. We show how much the H2 mass would be underestimated using the 1-0 S(1) line strength if the density is below that required for LTE. We give diagnostic diagrams showing level populations over a range of density and temperature. The density where the level populations are given by a Boltzmann distribution relative to the total molecular abundance (required to get the correct H2 mass), is shown for various cases. We discuss the implications of these results for the interpretation of H2 observations of the

  9. Gas-phase hydrogen/deuterium exchange in a travelling wave ion guide for the examination of protein conformations

    PubMed Central

    Rand, Kasper D.; Pringle, Steven D.; Murphy, James P.; Fadgen, Keith E.; Brown, Jeff; Engen, John R.

    2009-01-01

    Accumulating evidence suggests that solution-phase conformations of small globular proteins and large molecular protein assemblies can be preserved for milliseconds after electrospray ionization. Thus, the study of proteins in the gas-phase on this time-scale is highly desirable. Here we demonstrate that a travelling wave ion guide (TWIG) of a Synapt mass spectrometer offers a highly suitable environment for rapid and efficient gas-phase hydrogen/deuterium exchange (HDX). Gaseous ND3 was introduced into either the source TWIG or the TWIG located just after the ion mobility cell, such that ions underwent HDX as they passed through the ND3 on the way to the time-of-flight analyzer. The extent of deuterium labeling could be controlled by varying the quantity of ND3 or the speed of the travelling wave. The gas-phase HDX of model peptides corresponded to labeling of primarily fast exchanging sites due to the short labeling times (ranging from 0.1 to 10 ms). In addition to peptides, gas-phase HDX of ubiquitin, cytochrome c, lysozyme and apomyoglobin were examined. We conclude that HDX of protein ions in a TWIG is highly sensitive to protein conformation, enables the detection of conformers present on sub-milliseconds timescales and can readily be combined with ion mobility spectrometry. PMID:19921790

  10. Gas-phase hydrogen/deuterium exchange in a traveling wave ion guide for the examination of protein conformations.

    PubMed

    Rand, Kasper D; Pringle, Steven D; Murphy, James P; Fadgen, Keith E; Brown, Jeff; Engen, John R

    2009-12-15

    Accumulating evidence suggests that solution-phase conformations of small globular proteins and large molecular protein assemblies can be preserved for milliseconds after electrospray ionization. Thus, the study of proteins in the gas phase on this time scale is highly desirable. Here we demonstrate that a traveling wave ion guide (TWIG) of a Synapt mass spectrometer offers a highly suitable environment for rapid and efficient gas-phase hydrogen/deuterium exchange (HDX). Gaseous ND(3) was introduced into either the source TWIG or the TWIG located just after the ion mobility cell, such that ions underwent HDX as they passed through the ND(3) on the way to the time-of-flight analyzer. The extent of deuterium labeling could be controlled by varying the quantity of ND(3) or the speed of the traveling wave. The gas-phase HDX of model peptides corresponded to labeling of primarily fast exchanging sites due to the short labeling times (ranging from 0.1 to 10 ms). In addition to peptides, gas-phase HDX of ubiquitin, cytochrome c, lysozyme, and apomyoglobin were examined. We conclude that HDX of protein ions in a TWIG is highly sensitive to protein conformation, enables the detection of conformers present on submilliseconds time scales, and can readily be combined with ion mobility spectrometry.

  11. Unraveling the Structure of Ultracold Mesoscopic Collinear Molecular Ions

    NASA Astrophysics Data System (ADS)

    Schurer, J. M.; Negretti, A.; Schmelcher, P.

    2017-08-01

    We present an in-depth many-body investigation of the so-called mesoscopic molecular ions that can buildup when an ion is immersed into an atomic Bose-Einstein condensate in one dimension. To this end, we employ the multilayer multiconfiguration time-dependent Hartree method for mixtures of ultracold bosonic species for solving the underlying many-body Schrödinger equation. This enables us to unravel the actual structure of such massive charged molecules from a microscopic perspective. Laying out their phase diagram with respect to atom number and interatomic interaction strength, we determine the maximal number of atoms bound to the ion and reveal spatial densities and molecular properties. Interestingly, we observe a strong interaction-induced localization, especially for the ion, that we explain by the generation of a large effective mass, similarly to ions in liquid Helium. Finally, we predict the dynamical response of the ion to small perturbations. Our results provide clear evidence for the importance of quantum correlations, as we demonstrate by benchmarking them with wave function ansatz classes employed in the literature.

  12. Utilizing Ion-Mobility Data to Estimate Molecular Masses

    NASA Technical Reports Server (NTRS)

    Duong, Tuan; Kanik, Isik

    2008-01-01

    A method is being developed for utilizing readings of an ion-mobility spectrometer (IMS) to estimate molecular masses of ions that have passed through the spectrometer. The method involves the use of (1) some feature-based descriptors of structures of molecules of interest and (2) reduced ion mobilities calculated from IMS readings as inputs to (3) a neural network. This development is part of a larger effort to enable the use of IMSs as relatively inexpensive, robust, lightweight instruments to identify, via molecular masses, individual compounds or groups of compounds (especially organic compounds) that may be present in specific environments or samples. Potential applications include detection of organic molecules as signs of life on remote planets, modeling and detection of biochemicals of interest in the pharmaceutical and agricultural industries, and detection of chemical and biological hazards in industrial, homeland-security, and industrial settings.

  13. Stable hydrogen isotopic analysis of nanomolar molecular hydrogen by automatic multi-step gas chromatographic separation.

    PubMed

    Komatsu, Daisuke D; Tsunogai, Urumu; Kamimura, Kanae; Konno, Uta; Ishimura, Toyoho; Nakagawa, Fumiko

    2011-11-15

    We have developed a new automated analytical system that employs a continuous flow isotope ratio mass spectrometer to determine the stable hydrogen isotopic composition (δD) of nanomolar quantities of molecular hydrogen (H(2)) in an air sample. This method improves previous methods to attain simpler and lower-cost analyses, especially by avoiding the use of expensive or special devices, such as a Toepler pump, a cryogenic refrigerator, and a special evacuation system to keep the temperature of a coolant under reduced pressure. Instead, the system allows H(2) purification from the air matrix via automatic multi-step gas chromatographic separation using the coolants of both liquid nitrogen (77 K) and liquid nitrogen + ethanol (158 K) under 1 atm pressure. The analytical precision of the δD determination using the developed method was better than 4‰ for >5 nmol injections (250 mL STP for 500 ppbv air sample) and better than 15‰ for 1 nmol injections, regardless of the δD value, within 1 h for one sample analysis. Using the developed system, the δD values of H(2) can be quantified for atmospheric samples as well as samples of representative sources and sinks including those containing small quantities of H(2) , such as H(2) in soil pores or aqueous environments, for which there is currently little δD data available. As an example of such trace H(2) analyses, we report here the isotope fractionations during H(2) uptake by soils in a static chamber. The δD values of H(2) in these H(2)-depleted environments can be useful in constraining the budgets of atmospheric H(2) by applying an isotope mass balance model.

  14. Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks

    NASA Astrophysics Data System (ADS)

    Liu, Xiu-Ying; He, Jie; Yu, Jing-Xin; Li, Zheng-Xin; Fan, Zhi-Qin

    2014-06-01

    Molecular hydrogen and spiltover hydrogen storages on five two-dimensional (2D) covalent-organic frameworks (COFs) (PPy-COF, TP-COF, BTP-COF, COF-18 Å, and HHTP-DPB COF) are investigated using the grand canonical Monte Carlo (GCMC) simulations and the density functional theory (DFT), respectively. The GCMC simulated results show that HHTP-DPB COF has the best performance for hydrogen storage, followed by BTP-COF, TP-COF, COF-18 Å, and PPy-COF. However, their adsorption amounts at room temperature are all too low to meet the uptake target set by US Department of Energy (US-DOE) and enable practical applications. The effects of pore size, surface area, and isosteric heat of hydrogen on adsorption amount are considered, which indicate that these three factors are all the important factors for determining the H2 adsorption amount. The chemisorptions of spiltover hydrogen atoms on these five COFs represented by the cluster models are investigated using the DFT method. The saturation cluster models are constructed by considering all possible adsorption sites for these cluster models. The average binding energy of a hydrogen atom and the saturation hydrogen storage density are calculated. The large average binding energy indicates that the spillover process may proceed smoothly and reversibly. The saturation hydrogen storage density is much larger than the physisorption uptake of H2 molecules at 298 K and 100 bar (1 bar = 105 Pa), and is close to or exceeds the 2010 US-DOE target of 6 wt% for hydrogen storage. This suggests that the hydrogen storage capacities of these COFs by spillover may be significantly enhanced. Thus 2D COFs studied in this paper are suitable hydrogen storage media by spillover.

  15. Deficiency of molecular hydrogen in the disk of beta Pictoris.

    PubMed

    Lecavelier des Etangs, A; Vidal-Madjar, A; Roberge, A; Feldman, P D; Deleuil, M; André, M; Blair, W P; Bouret, J C; Désert, J M; Ferlet, R; Friedman, S; Hébrard, G; Lemoine, M; Moos, H W

    2001-08-16

    Molecular hydrogen (H2) is by far the most abundant material from which stars, protoplanetary disks and giant planets form, but it is difficult to detect directly. Infrared emission lines from H2 have recently been reported towards beta Pictoris, a star harbouring a young planetary system. This star is surrounded by a dusty 'debris disk' that is continuously replenished either by collisions between asteroidal objects or by evaporation of ices on Chiron-like objects. A gaseous disk has also been inferred from absorption lines in the stellar spectrum. Here we present the far-ultraviolet spectrum of beta Pictoris, in which H2 absorption lines are not seen. This allows us to set a very low upper limit on the column density of H2: N(H2) 6 x 10-4. As CO would be destroyed under ambient conditions in about 200 years (refs 9, 11), our result demonstrates that the CO in the disk arises from evaporation of planetesimals.

  16. Adiabatic-nuclei calculations of positron scattering from molecular hydrogen

    DOE PAGES

    Zammit, Mark Christian; Fursa, Dmitry V.; Savage, Jeremy S.; ...

    2017-02-06

    The single-center adiabatic-nuclei convergent close-coupling method is used to investigate positron collisions with molecular hydrogen (H2) in the ground and first vibrationally excited states. Cross sections are presented over the energy range from 1 to 1000 eV for elastic scattering, vibrational excitation, total ionization, and the grand total cross section. The present adiabatic-nuclei positron- H2 scattering length is calculated as A = $-$ 2.70 a0 for the ground state and A = $-$ 3.16 a0 for the first vibrationally excited state. The present elastic differential cross sections are also used to “correct” the low-energy grand total cross-section measurements of themore » Trento group [A. Zecca et al., Phys. Rev. A 80, 032702 (2009)] for the forward-angle-scattering effect. In general, the comparison with experiment is good. In conclusion, by performing convergence studies, we estimate that our Rm = 1.448 a0 fixed-nuclei results are converged to within ± 5 % for the major scattering integrated cross sections.« less

  17. Adiabatic-nuclei calculations of positron scattering from molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Zammit, Mark C.; Fursa, Dmitry V.; Savage, Jeremy S.; Bray, Igor; Chiari, Luca; Zecca, Antonio; Brunger, Michael J.

    2017-02-01

    The single-center adiabatic-nuclei convergent close-coupling method is used to investigate positron collisions with molecular hydrogen (H2) in the ground and first vibrationally excited states. Cross sections are presented over the energy range from 1 to 1000 eV for elastic scattering, vibrational excitation, total ionization, and the grand total cross section. The present adiabatic-nuclei positron-H2 scattering length is calculated as A =-2.70 a0 for the ground state and A =-3.16 a0 for the first vibrationally excited state. The present elastic differential cross sections are also used to "correct" the low-energy grand total cross-section measurements of the Trento group [A. Zecca et al., Phys. Rev. A 80, 032702 (2009), 10.1103/PhysRevA.80.032702] for the forward-angle-scattering effect. In general, the comparison with experiment is good. By performing convergence studies, we estimate that our Rm=1.448 a0 fixed-nuclei results are converged to within ±5 % for the major scattering integrated cross sections.

  18. Collisional excitation of NH3 by atomic and molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Bouhafs, N.; Rist, C.; Daniel, F.; Dumouchel, F.; Lique, F.; Wiesenfeld, L.; Faure, A.

    2017-09-01

    We report extensive theoretical calculations on the rotation-inversion excitation of interstellar ammonia (NH3) due to collisions with atomic and molecular hydrogen (both para- and ortho-H2). Close-coupling calculations are performed for total energies in the range 1-2000 cm-1 and rotational cross-sections are obtained for all transitions amongst the lowest 17 and 34 rotation-inversion levels of ortho- and para-NH3, respectively. Rate coefficients are deduced for kinetic temperatures up to 200 K. Propensity rules for the three colliding partners are discussed and we also compare the new results to previous calculations for the spherically symmetrical He and para-H2 projectiles. Significant differences are found between the different sets of calculations. Finally, we test the impact of the new rate coefficients on the calibration of the ammonia thermometer. We find that the calibration curve is only weakly sensitive to the colliding partner and we confirm that the ammonia thermometer is robust.

  19. Source of Molecular Hydrogen in High-Temperature Water Radiolysis.

    PubMed

    Sterniczuk, Marcin; Bartels, David M

    2016-01-21

    Molecular hydrogen is a primary product of the interaction of low-LET (γ, β) radiation with water, and previous measurements have shown that its initial yield increases at elevated temperature. This has been the subject of controversy because more atomic H and (e(-))aq free radicals escape recombination at elevated temperature, and the corresponding production of H2 should decrease. Room temperature experiments have demonstrated that a large fraction of H2 also comes from early physicochemical processes (presumably electron-hole charge recombination and/or dissociative electron attachment), which can be suppressed by scavenging presolvated electrons. In the present work we extend these scavenging measurements up to 350 °C to investigate why the H2 yield increases. We find that most of the H2 yield increase is due to the "presolvation" processes. Relatively small changes in the scavenging efficiency vs LET, and a significant effect of temperature depending on the (positive or negative) charge of the scavenger, indicate that the presolvation H2 is dominated by electron-hole charge recombination rather than dissociative electron attachment at all temperatures.

  20. Molecular Hydrogen in the Quiescent Disk of SW UMa

    NASA Technical Reports Server (NTRS)

    Raymond, John C.

    2004-01-01

    The FUSE observation has been reduced and a paper has been submitted to ApJ. The analysis has been slow because of the very noisy quality of the data, but we have derived line profile information for O VI and limits to the continuum brightness which place an interesting limit on the white dwarf temperature. The primary results are that a narrow O VI emission component seems to arise from the accretion flow onto the white dwarf itself, in agreement with cooling flow models for the X-ray spectra of low accretion rate dwarf novae. The broad component of the O VI lines is weaker than the observed C IV emission, suggesting that the UV line emission from the disk comes from photoionized plasma. A secondary result is that there is no H-2 fluorescent emission. The upper limits indicate that if molecular gas is present in the disk, it is shielded from Ly alpha photons by a layer of atomic hydrogen on the disk surface. We also derive an upper limit to the continuum level is below that observed by IUE. The limits are compatible with the lower end of the WD temperature range derived from IUE measurements, and they appear to agree with unpublished analysis of HST spectra. The grant has provided partial support for a data aide (Matt Povich) and a postdoc (Alex Lobel). It purchased a computer for M. Menou.

  1. Molecular Dynamics of a Protein Surface: Ion-Residues Interactions

    PubMed Central

    Friedman, Ran; Nachliel, Esther; Gutman, Menachem

    2005-01-01

    Time-resolved measurements indicated that protons could propagate on the surface of a protein or a membrane by a special mechanism that enhanced the shuttle of the proton toward a specific site. It was proposed that a suitable location of residues on the surface contributes to the proton shuttling function. In this study, this notion was further investigated by the use of molecular dynamics simulations, where Na+ and Cl− are the ions under study, thus avoiding the necessity for quantum mechanical calculations. Molecular dynamics simulations were carried out using as a model a few Na+ and Cl− ions enclosed in a fully hydrated simulation box with a small globular protein (the S6 of the bacterial ribosome). Three independent 10-ns-long simulations indicated that the ions and the protein's surface were in equilibrium, with rapid passage of the ions between the protein's surface and the bulk. However, it was noted that close to some domains the ions extended their duration near the surface, thus suggesting that the local electrostatic potential hindered their diffusion to the bulk. During the time frame in which the ions were detained next to the surface, they could rapidly shuttle between various attractor sites located under the electrostatic umbrella. Statistical analysis of the molecular dynamics and electrostatic potential/entropy consideration indicated that the detainment state is an energetic compromise between attractive forces and entropy of dilution. The similarity between the motion of free ions next to a protein and the proton transfer on the protein's surface are discussed. PMID:15894639

  2. The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Jakse, N.; Pasturel, A.

    2014-09-01

    We study the hydrogen diffusion in liquid aluminum alloys through extensive ab initio molecular dynamics simulations. At the microscopic scale, we show that the hydrogen motion is characterized by a broad distribution of spatial jumps that does not correspond to a Brownian motion. To determine the self-diffusion coefficient of hydrogen in liquid aluminum alloys, we use a generalized continuous time random walk model recently developed to describe the hydrogen diffusion in pure aluminum. In particular, we show that the model successfully accounts the effects of alloying elements on the hydrogen diffusion in agreement with experimental features.

  3. The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics.

    PubMed

    Jakse, N; Pasturel, A

    2014-09-07

    We study the hydrogen diffusion in liquid aluminum alloys through extensive ab initio molecular dynamics simulations. At the microscopic scale, we show that the hydrogen motion is characterized by a broad distribution of spatial jumps that does not correspond to a Brownian motion. To determine the self-diffusion coefficient of hydrogen in liquid aluminum alloys, we use a generalized continuous time random walk model recently developed to describe the hydrogen diffusion in pure aluminum. In particular, we show that the model successfully accounts the effects of alloying elements on the hydrogen diffusion in agreement with experimental features.

  4. A rotary nano ion pump: a molecular dynamics study.

    PubMed

    Lohrasebi, A; Feshanjerdi, M

    2012-09-01

    The dynamics of a rotary nano ion pump, inspired by the F (0) part of the F(0)F(1)-ATP synthase biomolecular motor, were investigated. This nanopump is composed of a rotor, which is constructed of two carbon nanotubes with benzene rings, and a stator, which is made of six graphene sheets. The molecular dynamics (MD) method was used to simulate the dynamics of the ion nanopump. When the rotor of the nanopump rotates mechanically, an ion gradient will be generated between the two sides of the nanopump. It is shown that the ion gradient generated by the nanopump is dependant on parameters such as the rotary frequency of the rotor, temperature and the amounts and locations of the positive and negative charges of the stator part of the nanopump. Also, an electrical potential difference is generated between the two sides of the pump as a result of its operation.

  5. Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

    PubMed

    Moin, Syed Tarique; Hofer, Thomas S

    2014-12-21

    This paper presents an ab initio quantum mechanical charge field molecular dynamics simulation study of the cyanide anion (CN(-)) in aqueous solution where hydrogen bond formation plays a dominant role in the hydration process. Preferential orientation of water hydrogens compared to oxygen atoms was quantified in terms of radial, angular as well as coordination number distributions. All structural results indicate that the water hydrogens are attracted towards CN(-) atoms, thus contributing to the formation of the hydration layer. Moreover, a clear picture of the local arrangement of water molecules around the ellipsoidal CN(-) ion is provided via angular-radial distribution and spatial distribution functions. Apart from the structural analysis, the evaluation of water dynamics in terms of ligand mean residence times and H-bond correlation functions indicates the weak structure making capacity of the CN(-) ion. The similar values of H-bond lifetimes obtained for the NHwat and CHwat bonds indicate an isokinetic behaviour of these H-bonds, since there is a very small difference in the magnitude of the lifetimes. On the other hand, the H-bond lifetimes between water molecules of the hydration shell, and between solute and solvent evidence the slightly stable hydration of the CN(-). Overall, the H-bonding dominates in the hydration process of the cyanide anion enabling it to become soluble in the aqueous environment associated to chemical and biological processes.

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

    NASA Technical Reports Server (NTRS)

    Fonash, S. J.; Sigh, R.; Mu, H. C.

    1986-01-01

    The use of low-energy hydrogen implants in the fabrication of high-efficiency crystalline silicon solar cells was investigated. Low-energy hydrogen implants result in hydrogen-caused effects in all three regions of a solar cell: emitter, space charge region, and base. In web, Czochralski (Cz), and floating zone (Fz) material, low-energy hydrogen implants reduced surface recombination velocity. In all three, the implants passivated the space charge region recombination centers. It was established that hydrogen implants can alter the diffusion properties of ion-implanted boron in silicon, but not ion-implated arsenic.

  7. Characterization of hydrogen binding to tungsten and beryllium surfaces using low energy ion beam analysis

    NASA Astrophysics Data System (ADS)

    Kolasinski, Robert; Whaley, Josh

    2015-11-01

    In this study, we use low energy ion beam analysis to determine how hydrogen interacts with tungsten and beryllium surfaces. The goal of this work is to provide insight into processes that contribute to recycling from plasma-facing surfaces in magnetic fusion devices. Here we have applied low energy ion scattering (LEIS) to enable detection of adsorbed hydrogen at sub-monolayer resolution and to provide isotopic sensitivity. We probe the surfaces of interest with He + and Ne + at energies less than 5 keV to determine the structure and composition of the first few atomic layers. This approach enables us to examine how hydrogen surface concentrations evolve in real time, providing insight into adsorption kinetics. In addition, we have developed a means of determining the hydrogen binding configuration at different temperatures by exploiting mechanisms of ion channeling along surfaces. Using these methods, we have been able to identify hydrogen binding configurations for the W(100) +H, W(110) +H, and Be(0001) +H adsorption systems. We also report on our efforts to more accurately and efficiently model atomic collisions during scattering, key steps needed to extract structural information from LEIS signals. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  8. Ion effects in hydrogen-induced blistering of Mo/Si multilayers

    SciTech Connect

    Kuznetsov, A. S.; Gleeson, M. A.; Bijkerk, F.

    2013-09-21

    The role that energetic (>800 eV) hydrogen ions play in inducing and modifying the formation of blisters in nanoscale Mo/Si multilayer samples is investigated. Such samples are confirmed to be susceptible to blistering by two separate mechanisms. The first is attributed to the segregation of H atoms to voids and vacancies associated with the outermost Mo layer, driving blister formation in the form of H{sub 2} filled bubbles. This process can occur in the absence of ions. A second blister distribution emerges when energetic ions are present in the irradiating flux. This is attributed to an ion-induced vacancy clustering mechanism that produces void blisters. The defects and strained states associated with the Mo-on-Si interfaces provide the preferred nucleation points for blistering in both cases. The effects of ions are ascribed to promotion of hydrogen uptake and mobility, in particular through the Si layers; to the generation of additional mobile species in the Si and Mo layers; and to the creation of new blister nucleation points. In addition to directly stimulating blistering via vacancy clustering, ions modify the development of H{sub 2}-filled blisters. This is most evident in the formation of multi-component structures due to overlapping delaminations at different layer interfaces. This affect is attributed to the introduction of active transport of hydrogen from the H{sub 2} filled blisters across the outermost Mo-on-Si interface to the underlying layers. Ion-induced variations in hydrogen uptake and distribution and in the rates of blister nucleation and growth produce lateral differences in blister size and areal number density that create a macroscopic concentric pattern across the surface.

  9. Energies of Various Interactions Between Hydrogen and Helium Atoms and Ions

    NASA Technical Reports Server (NTRS)

    Fallon, Robert J.; Mason, Edward A.; Vanderslice, Joseph T.

    1960-01-01

    A compilation is made of those interactions between hydrogen and helium atoms and ions whose potential curves are well established by virtue of being based on experimental data or on essentially exact quantum-mechanical calculations. These potential curves have been fitted with well-known empirical forms which should be useful in calculations of transport properties involving these interactions.

  10. Recycling asymmetric hydrogenation catalysts by their immobilization onto ion-exchange resins.

    PubMed

    Barbaro, Pierluigi

    2006-07-24

    Ion-exchange resins can be used as supports for the preparation of single-site, heterogenised asymmetric hydrogenation catalysts. The immobilised catalysts obtained can be efficiently and conveniently recovered and recycled. This article reviews the significant contributions in the field including the main concepts behind the design and the applications of this type of catalyst.

  11. Capacitively Coupled Radio Frequency Discharge Plasmas In Hydrogen: Particle Modeling and Negative Ion Kinetics

    SciTech Connect

    Diomede, P.; Longo, S.; Capitelli, M.

    2005-05-16

    We present a 1D(r)2D(v) particle code for capacitively coupled radio frequency discharge plasmas in hydrogen, which includes a rigorous kinetic modeling of ion transport and several solutions to speed up the convergence. In a test case the effect of surface atom recombination and molecule vibrational deactivation on H- concentration is investigated.

  12. Role of hydrogen ions in standard and activation heap leaching of gold

    NASA Astrophysics Data System (ADS)

    Rubtsov, YuI

    2017-02-01

    The role of hydrogen ions in activation heap leaching of gold from rebellious ore has been studied, which has allowed enhancing gold recovery. The author puts forward a gold leaching circuit with the use of activated oxygen-saturated solutions acidified to pH = 6–9.

  13. Measurement of Gas Temperature in Negative Hydrogen Ion Source by Wavelength-Modulated Laser Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Nishiyama, S.; Sasaki, K.; Nakano, H.; Goto, M.; Kisaki, M.; Tsumori, K.; NIFS-NBI Team

    2014-10-01

    Measurement of the energy distribution of hydrogen atom is important and essential to understand the production mechanism of its negative ion (H-) in cesium-seeded negative ion sources. In this work, we evaluated the temperature of atomic hydrogen in the large-scale arc-discharge negative hydrogen ion source in NIFS by wavelength-modulated laser absorption spectroscopy. The laser beam was passed through the adjacent region to the grid electrode for extracting negative ions. The frequency of the laser was scanned slowly over the whole range of the Doppler width (100 GHz in 1s). A sinusoidal frequency modulation at 600 Hz with a width of 30 GHz was superposed onto the slow modulation. The transmitted laser was detected using a photodiode, and its second harmonic component of the sinusoidal modulation was amplified using a lock-in amplifier. The obtained spectrum was in good agreement with an expected spectrum of the Doppler-broadened Balmer- α line. The estimated temperature of atomic hydrogen was approximately 3000 K. The absorption increased with the arc-discharge power, while the temperature was roughly independent of the power. This work is supported by the NIFS Collaboration Research Program NIFS13KLER021.

  14. Hydrogen ion input to the Hubbard Brook Experimental Forest, New Hampshire, during the last decade

    Treesearch

    Gene E. Likens; F. Herbert Bormann; John S. Eaton; Robert S. Pierce; Noye M. Johnson

    1976-01-01

    Being downwind of eastern and midwestern industrial centers, the Hubbard Brook Experimental Forest offers a prime location to monitor long-term trends in atmospheric chemistry. Continuous measurements of precipitation chemistry during the last 10 years provide a measure of recent changes in precipitation inputs of hydrogen ion. The weighted average pH of precipitation...

  15. Marked influence of the nature of the chemical bond on CP-violating signature in molecular ions HBr(+) and HI(+).

    PubMed

    Ravaine, Boris; Porsev, Sergey G; Derevianko, Andrei

    2005-01-14

    Heavy polar molecules offer a great sensitivity to the electron electric dipole moment (EDM). To guide emerging searches for EDMs with molecular ions, we estimate the EDM-induced energy corrections for hydrogen halide ions HBr(+) and HI(+) in their respective ground X (2)Pi(3/2) states. We find that the energy corrections due to EDM for the two ions differ by an unexpectedly large factor of 15. We demonstrate that a major part of this enhancement is due to a dissimilarity in the nature of the chemical bond for the two ions: the bond that is nearly of ionic character in HBr(+) exhibits predominantly a covalent nature in HI(+). We conclude that because of this enhancement the HI(+) ion may be a potentially competitive candidate for the EDM search.

  16. Atomic hydrogen escape rate due to charge exchange with hot plasmaspheric ions

    NASA Technical Reports Server (NTRS)

    Maher, L. J.; Tinsley, B. A.

    1977-01-01

    Data on ion and electron temperatures and concentrations to several thousand kilometers of altitude were obtained from the Atmosphere Explorer C satellite for 1974 and to 850 km from Arecibo incoherent scatter radar measurements. These data were used to normalize diffusive equilibrium profiles. From these profiles and by using the neutral atmospheric model of Jacchia (1971) and a new hydrogen model, the charge-exchange-induced neutral hydrogen escape fluxes for equatorial and middle latitudes were calculated. The data confirm earlier estimates that the charge exchange loss is more important than Jeans escape for the earth. It is also found that inside the plasmapause this charge exchange process with hot plasmapheric ions is the major production and loss process for the satellite population in the hydrogen geocorona.

  17. Role of hydrogen peroxide and hydroxyl radical in pyrite oxidation by molecular oxygen

    NASA Astrophysics Data System (ADS)

    Schoonen, Martin A. A.; Harrington, Andrea D.; Laffers, Richard; Strongin, Daniel R.

    2010-09-01

    Hydrogen peroxide and hydroxyl radical are readily formed during the oxidation of pyrite with molecular oxygen over a wide range of pH conditions. However, pretreatment of the pyrite surface influences how much of the intermediates are formed and their fate. Acid-washed pyrite produces significant amounts of hydrogen peroxide and hydroxyl radical when suspended in air-saturated water. However, the hydrogen peroxide concentration shows an exponential decrease with time. Suspensions made with partially oxidized pyrite yield significantly lower amounts of hydrogen peroxide product. The presence of Fe(III)-oxide or Fe(III)-hydroxide patches facilitates the conversion of hydrogen peroxide to oxygen and water. Hence, the degree to which a pyrite surface is covered with patches of Fe(III)-oxide or Fe(III)-hydroxide patches is an important control on the concentration of hydrogen peroxide in solution. Hydrogen peroxide appears to be an important intermediate in the four-electron transfer from pyrite to molecular oxygen. Addition of catalase, an enzyme that decomposes hydrogen peroxide to water and molecular oxygen, to a pyrite suspension reduces the oxidation rate by 40%. By contrast, hydroxyl radical does not appear to play a significant role in the oxidation mechanism. It is estimated on the basis of a molecular oxygen and sulfate mass balance that 5-6% of the molecular oxygen is consumed without forming sulfate.

  18. Molecular hydrogen ion /H2+/ absorption in planetary nebulae

    NASA Technical Reports Server (NTRS)

    Feibelman, W. A.; Boggess, A.; Mccracken, C. W.; Hobbs, R. W.

    1981-01-01

    Several IUE spectra of planetary nebulae show an absorption feature shortward of 1500 A which is believed to be due to H2(+). The nebulae are excited by stars of spectral type O3-O7 or continuum, and all but one have double-shell structure.

  19. Dissolution of ion exchange resin by hydrogen peroxide

    SciTech Connect

    Lee, S.C.

    1981-08-01

    The resin dissolution process was conducted successfully in full-scale equipment at the SRL Semiworks. A solution containing 0.001M Fe/sup 2 +/, or Fe/sup 3 +/, and 3 vol % H/sub 2/O/sub 2/ in 0.1M HNO/sub 3/ is sufficient to dissolve up to 40 vol % resin slurry (Dowex 50W-X8). Foaming and pressurization can be eliminated by maintaining the dissolution temperature below 99/sup 0/C. The recommended dissolution temperature range is 85 to 90/sup 0/C. Premixing hydrogen peroxide with all reactants will not create a safety hazard, but operating with a continual feed of hydrogen peroxide is recommended to control the dissolution rate. An air sparging rate of 1.0 to 1.5 scfm will provide sufficient mixing. Spent resin from chemical separation contains DTPA (diethylenetriaminepentaacetic acid) residue, and the resin must be washed with 0.1M NH/sub 4/ OH to remove excess DTPA before dissolution. Gamma irradiation of resin up to 4 kW-hr/L did not change the dissolution rate significantly.

  20. Protective coatings preventing hydrogen desorption from titanium during ion irradiation

    NASA Astrophysics Data System (ADS)

    Evsin, A. E.; Begrambekov, L. B.; Dovganyuk, S. S.; Kaplevsky, A. S.; Shutikova, M. I.

    2017-05-01

    Effect of yttria and titanium nitride coatings on features of deuterium desorption from titanium layer is investigated. It is shown that both coatings significantly raise the temperature of maximum of deuterium thermal desorption from titanium under linear heating and prevent desorption under prolonged keeping at the operating temperature of a neutron tube target. However, under irradiation with ions of H2 + O2 plasma the barrier properties of titanium nitride appear to degrade.

  1. A large-area RF source for negative hydrogen ions

    NASA Astrophysics Data System (ADS)

    Frank, P.; Feist, J. H.; Kraus, W.; Speth, E.; Heinemann, B.; Probst, F.; Trainham, R.; Jacquot, C.

    1998-08-01

    In a collaboration with CEA Cadarache, IPP is presently developing an rf source, in which the production of negative ions (H-/D-) is being investigated. It utilizes PINI-size rf sources with an external antenna and for the first step a small size extraction system with 48 cm2 net extraction area. First results from BATMAN (Ba¯varian T_est Ma¯chine for N_egative Ions) show (without Cs) a linear dependence of the negative ion yield with rf power, without any sign of saturation. At elevated pressure (1.6 Pa) a current density of 4.5 mA/cm2 H- (without Cs) has been found so far. At medium pressure (0.6 Pa) the current density is lower by approx. a factor of 5, but preliminary results with Cesium injection show a relative increase by almost the same factor in this pressure range. Langmuir probe measurements indicate an electron temperature Te>2 eV close to the plasma grid with a moderate magnetic filter (700 Gcm). Attempts to improve the performance by using different magnetic configurations and different wall materials are under way.

  2. Behavior of molecules and molecular ions near a field emitter

    NASA Astrophysics Data System (ADS)

    Gault, Baptiste; Saxey, David W.; Ashton, Michael W.; Sinnott, Susan B.; Chiaramonti, Ann N.; Moody, Michael P.; Schreiber, Daniel K.

    2016-03-01

    The cold emission of particles from surfaces under intense electric fields is a process which underpins a variety of applications including atom probe tomography (APT), an analytical microscopy technique with near-atomic spatial resolution. Increasingly relying on fast laser pulsing to trigger the emission, APT experiments often incorporate the detection of molecular ions emitted from the specimen, in particular from covalently or ionically bonded materials. Notably, it has been proposed that neutral molecules can also be emitted during this process. However, this remains a contentious issue. To investigate the validity of this hypothesis, a careful review of the literature is combined with the development of new methods to treat experimental APT data, the modeling of ion trajectories, and the application of density-functional theory simulations to derive molecular ion energetics. It is shown that the direct thermal emission of neutral molecules is extremely unlikely. However, neutrals can still be formed in the course of an APT experiment by dissociation of metastable molecular ions. This work is a partial contribution of the US Government and therefore is not subject to copyright in the United States.

  3. Ion mobility spectrometry-hydrogen deuterium exchange mass spectrometry of anions: part 1. Peptides to proteins.

    PubMed

    Donohoe, Gregory C; Khakinejad, Mahdiar; Valentine, Stephen J

    2015-04-01

    Ion mobility spectrometry (IMS) coupled with hydrogen deuterium exchange (HDX)-mass spectrometry (MS) has been used to study the conformations of negatively-charged peptide and protein ions. Results are presented for ion conformers of angiotensin 1, a synthetic peptide (SP), bovine insulin, ubiquitin, and equine cytochrome c. In general, the SP ion conformers demonstrate a greater level of HDX efficiency as a greater proportion of the sites undergo HDX. Additionally, these ions exhibit the fastest rates of exchange. Comparatively, the angiotensin 1 ions exhibit a lower rate of exchange and HDX level presumably because of decreased accessibility of exchange sites by charge sites. The latter are likely confined to the peptide termini. Insulin ions show dramatically reduced HDX levels and exchange rates, which can be attributed to decreased conformational flexibility resulting from the disulfide bonds. For the larger ubiquitin and protein ions, increased HDX is observed for larger ions of higher charge state. For ubiquitin, a conformational transition from compact to more elongated species (from lower to higher charge states) is reflected by an increase in HDX levels. These results can be explained by a combination of interior site protection by compact conformers as well as decreased access by charge sites. The elongated cytochrome c ions provide the largest HDX levels where higher values correlate with charge state. These results are consistent with increased exchange site accessibility by additional charge sites. The data from these enhanced IMS-HDX experiments are described in terms of charge site location, conformer rigidity, and interior site protection.

  4. Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 1. Peptides to Proteins

    NASA Astrophysics Data System (ADS)

    Donohoe, Gregory C.; Khakinejad, Mahdiar; Valentine, Stephen J.

    2015-04-01

    Ion mobility spectrometry (IMS) coupled with hydrogen deuterium exchange (HDX)-mass spectrometry (MS) has been used to study the conformations of negatively-charged peptide and protein ions. Results are presented for ion conformers of angiotensin 1, a synthetic peptide (SP), bovine insulin, ubiquitin, and equine cytochrome c. In general, the SP ion conformers demonstrate a greater level of HDX efficiency as a greater proportion of the sites undergo HDX. Additionally, these ions exhibit the fastest rates of exchange. Comparatively, the angiotensin 1 ions exhibit a lower rate of exchange and HDX level presumably because of decreased accessibility of exchange sites by charge sites. The latter are likely confined to the peptide termini. Insulin ions show dramatically reduced HDX levels and exchange rates, which can be attributed to decreased conformational flexibility resulting from the disulfide bonds. For the larger ubiquitin and protein ions, increased HDX is observed for larger ions of higher charge state. For ubiquitin, a conformational transition from compact to more elongated species (from lower to higher charge states) is reflected by an increase in HDX levels. These results can be explained by a combination of interior site protection by compact conformers as well as decreased access by charge sites. The elongated cytochrome c ions provide the largest HDX levels where higher values correlate with charge state. These results are consistent with increased exchange site accessibility by additional charge sites. The data from these enhanced IMS-HDX experiments are described in terms of charge site location, conformer rigidity, and interior site protection.

  5. Molecular hydrogen as a preventive and therapeutic medical gas: initiation, development and potential of hydrogen medicine.

    PubMed

    Ohta, Shigeo

    2014-10-01

    Molecular hydrogen (H2) has been accepted to be an inert and nonfunctional molecule in our body. We have turned this concept by demonstrating that H2 reacts with strong oxidants such as hydroxyl radical in cells, and proposed its potential for preventive and therapeutic applications. H2 has a number of advantages exhibiting extensive effects: H2 rapidly diffuses into tissues and cells, and it is mild enough neither to disturb metabolic redox reactions nor to affect signaling reactive oxygen species; therefore, there should be no or little adverse effects of H2. There are several methods to ingest or consume H2; inhaling H2 gas, drinking H2-dissolved water (H2-water), injecting H2-dissolved saline (H2-saline), taking an H2 bath, or dropping H2-saline into the eyes. The numerous publications on its biological and medical benefits revealed that H2 reduces oxidative stress not only by direct reactions with strong oxidants, but also indirectly by regulating various gene expressions. Moreover, by regulating the gene expressions, H2 functions as an anti-inflammatory and anti-apoptotic, and stimulates energy metabolism. In addition to growing evidence obtained by model animal experiments, extensive clinical examinations were performed or are under investigation. Since most drugs specifically act to their targets, H2 seems to differ from conventional pharmaceutical drugs. Owing to its great efficacy and lack of adverse effects, H2 has promising potential for clinical use against many diseases.

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

    NASA Astrophysics Data System (ADS)

    Süle, P.; Heinig, K.-H.

    2009-11-01

    The wavelength-dependence of ion-sputtering induced growth of repetitive nanostructures, such as ripples has been studied by molecular dynamics (MD) simulations in Si. The early stage of the ion erosion driven development of ripples has been simulated on prepatterned Si stripes with a wavy surface. The time evolution of the height function and amplitude of the sinusoidal surface profile has been followed by simulated ion-sputtering. According to Bradley-Harper (BH) theory, we expect correlation between the wavelength of ripples and the stability of them. However, we find that in the small ripple wavelength (λ) regime BH theory fails to reproduce the results obtained by molecular dynamics. We find that at short wavelengths (λ <35 nm) the adatom yield drops hence no surface diffusion takes place which is sufficient for ripple growth. The MD simulations predict that the growth of ripples with λ >35 nm is stabilized in accordance with the available experimental results. According to the simulations, few hundreds of ion impacts in λ long and few nanometers wide Si ripples are sufficient for reaching saturation in surface growth for for λ >35 nm ripples. In another words, ripples in the long wavelength limit seems to be stable against ion-sputtering. A qualitative comparison of our simulation results with recent experimental data on nanopatterning under irradiation is attempted.

  7. Precision Spectroscopy on Single Cold Trapped Molecular Nitrogen Ions

    NASA Astrophysics Data System (ADS)

    Hegi, Gregor; Najafian, Kaveh; Germann, Matthias; Sergachev, Ilia; Willitsch, Stefan

    2016-06-01

    The ability to precisely control and manipulate single cold trapped particles has enabled spectroscopic studies on narrow transitions of ions at unprecedented levels of precision. This has opened up a wide range of applications, from tests of fundamental physical concepts, e.g., possible time-variations of fundamental constants, to new and improved frequency standards. So far most of these experiments have concentrated on atomic ions. Recently, however, attention has also been focused on molecular species, and molecular nitrogen ions have been identified as promising candidates for testing a possible time-variation of the proton/electron mass ratio. Here, we report progress towards precision-spectroscopic studies on dipole-forbidden vibrational transitions in single trapped N2+ ions. Our approach relies on the state-selective generation of single N2+ ions, subsequent infrared excitation using high intensity, narrow-band quantum-cascade lasers and a quantum-logic scheme for non-destructive state readout. We also characterize processes limiting the state lifetimes in our experiment, which impair the measurement fidelity. P. O. Schmidt et. al., Science 309 (2005), 749. M. Kajita et. al., Phys. Rev. A 89 (2014), 032509 M. Germann , X. Tong, S. Willitsch, Nature Physics 10 (2014), 820. X. Tong, A. Winney, S. Willitsch, Phys. Rev. Lett. 105 (2010), 143001

  8. EPR and optical absorption studies on Gd 3+ ions in ammonium hydrogen malonate single crystals

    NASA Astrophysics Data System (ADS)

    Kripal, Ram; Mishra, Indrajeet

    2010-01-01

    X-Band electron paramagnetic resonance (EPR) studies of Gd 3+ ions in ammonium hydrogen malonate single crystals have been done at room temperature. Detailed EPR analysis indicates the presence of four physically equivalent but magnetically inequivalent sites. The zero-field splitting parameters and g factor are determined. The Gd 3+ ion is in 8S state; its levels are split by the action of the crystalline electric field of monoclinic symmetry. The optical absorption spectra of Gd 3+ ions in single crystals of ammonium hydrogen malonate are also recorded at room temperature. The energy levels of the 4f 7 configuration are calculated and compared with those observed experimentally. The values of E1=5854±11, E2=31±0.36, E3=592±3.3 and ζ 4f=1595±25 cm -1 are found to give the best over-all agreement between experimentally observed and calculated levels.

  9. Cesium dynamics in long pulse operation of negative hydrogen ion sources for fusion

    SciTech Connect

    Fantz, U.; Wimmer, C.

    2012-02-15

    Large scale negative hydrogen ion sources operating stable for 1 h (cw mode) are required for the neutral beam heating system of the fusion experiment ITER. The formation of negative hydrogen ions relies on the surface effect for which cesium is evaporated into the source. In order to monitor the cesium dynamics the laser absorption spectroscopy technique is applied to the long pulse test facility MANITU. In the vacuum phase, without plasma operation the evaporation of cesium and the built-up of the cesium in the source are measured. Typical neutral cesium densities are 10{sup 15} m{sup -3}. During plasma operation and after the plasma phase a high cesium dynamics is observed, showing also depletion of cesium during long pulses with low cesium amount. The co-extracted electron current decreases with the cesium amount to a certain level whereas the ion current indicates an optimum density range.

  10. Space charge compensation in the Linac4 low energy beam transport line with negative hydrogen ions.

    PubMed

    Valerio-Lizarraga, Cristhian A; Lallement, Jean-Baptiste; Leon-Monzon, Ildefonso; Lettry, Jacques; Midttun, Øystein; Scrivens, Richard

    2014-02-01

    The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Transport using the package IBSimu [T. Kalvas et al., Rev. Sci. Instrum. 81, 02B703 (2010)], which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H(-) beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directly into the beam transport region has been used to modify the space charge compensation degree.

  11. Cesium dynamics in long pulse operation of negative hydrogen ion sources for fusion.

    PubMed

    Fantz, U; Wimmer, C

    2012-02-01

    Large scale negative hydrogen ion sources operating stable for 1 h (cw mode) are required for the neutral beam heating system of the fusion experiment ITER. The formation of negative hydrogen ions relies on the surface effect for which cesium is evaporated into the source. In order to monitor the cesium dynamics the laser absorption spectroscopy technique is applied to the long pulse test facility MANITU. In the vacuum phase, without plasma operation the evaporation of cesium and the built-up of the cesium in the source are measured. Typical neutral cesium densities are 10(15) m(-3). During plasma operation and after the plasma phase a high cesium dynamics is observed, showing also depletion of cesium during long pulses with low cesium amount. The co-extracted electron current decreases with the cesium amount to a certain level whereas the ion current indicates an optimum density range.

  12. Space charge compensation in the Linac4 low energy beam transport line with negative hydrogen ions

    SciTech Connect

    Valerio-Lizarraga, Cristhian A.; Lallement, Jean-Baptiste; Lettry, Jacques; Scrivens, Richard; Leon-Monzon, Ildefonso; Midttun, Øystein

    2014-02-15

    The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Transport using the package IBSimu [T. Kalvas et al., Rev. Sci. Instrum. 81, 02B703 (2010)], which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H{sup −} beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directly into the beam transport region has been used to modify the space charge compensation degree.

  13. DLTS of low-energy hydrogen ion implanted n-Si

    NASA Astrophysics Data System (ADS)

    Deenapanray, Prakash N. K.

    2003-12-01

    We have used deep level transient spectroscopy and capacitance-voltage measurements to study the influence of low-energy hydrogen ion implantation on the creation of defects in n-Si. In particular, we have studied the ion fluence dependence of the free carrier compensation at room temperature, and we have measured the generation of VO-H complex and VP-pair in ion implanted samples. The 7.5 keV H ions created defects in the top 0.3 μm of samples, which resulted in carrier compensation to depths exceeding 1 μm. This effect is not due to defects created by ion channeling but is rather due to the migration of defects as demonstrated using binary collision code MARLOWE.

  14. State-selective generation of molecular ions via Rydberg states

    NASA Astrophysics Data System (ADS)

    Grimes, David; Zhou, Yan; Barnum, Timothy; Coy, Stephen; Kay, Jeffrey; Field, Robert

    2014-05-01

    Autoionizing Rydberg states of molecules in the range n = 30-50 have the potential to enable the production of single quantum state selected ensembles of molecular ions, which have uses from spectroscopy to high precision measurements of fundamental constants. Multichannel Quantum Defect Theory (MQDT) fully describes the Rydberg states of molecules and the dynamics of autoionization. We have used our full MQDT description of CaF to determine optimal autoionizing resonances for producing a variety of selected rotation-vibration states of the ion. Progress towards experimental demonstrations in BaF will also be discussed. This work was supported by the NSF and an NDSEG Fellowship

  15. Decomposition of solid amorphous hydrogen peroxide by ion irradiation

    SciTech Connect

    Loeffler, Mark J.; Teolis, Ben D.; Baragiola, Raul A.

    2006-03-14

    We present laboratory studies of the radiolysis of pure (97%) solid H{sub 2}O{sub 2} films by 50 keV H{sup +} at 17 K. Using UV-visible and infrared reflectance spectroscopies, a quartz-crystal microbalance, and a mass spectrometer, we measured the absolute concentrations of the H{sub 2}O, O{sub 2}, H{sub 2}O{sub 2}, and O{sub 3} products as a function of irradiation fluence. Ozone was identified by both UV and infrared spectroscopies and O{sub 2} from its forbidden transition in the infrared at 1550 cm{sup -1}. From the measurements we derive radiation yields, which we find to be particularly high for the decomposition of hydrogen peroxide; this can be explained by the occurrence of a chemical chain reaction.

  16. Toward efficient asymmetric hydrogenation: Architectural and functional engineering of chiral molecular catalysts

    PubMed Central

    Noyori, Ryoji; Kitamura, Masato; Ohkuma, Takeshi

    2004-01-01

    Asymmetric hydrogenation uses inexpensive, clean hydrogen gas and a very small amount of a chiral molecular catalyst, providing the most powerful way to produce a wide array of enantio-enriched compounds in a large quantity without forming any waste. The recent revolutionary advances in this field have entirely changed the synthetic approach to producing performance chemicals that require a high degree of structural precision. The means of developing efficient asymmetric hydrogenations is discussed from a mechanistic point of view. PMID:15034179

  17. Toward efficient asymmetric hydrogenation: architectural and functional engineering of chiral molecular catalysts.

    PubMed

    Noyori, Ryoji; Kitamura, Masato; Ohkuma, Takeshi

    2004-04-13

    Asymmetric hydrogenation uses inexpensive, clean hydrogen gas and a very small amount of a chiral molecular catalyst, providing the most powerful way to produce a wide array of enantio-enriched compounds in a large quantity without forming any waste. The recent revolutionary advances in this field have entirely changed the synthetic approach to producing performance chemicals that require a high degree of structural precision. The means of developing efficient asymmetric hydrogenations is discussed from a mechanistic point of view.

  18. Comparison of measured and modelled negative hydrogen ion densities at the ECR-discharge HOMER

    NASA Astrophysics Data System (ADS)

    Rauner, D.; Kurutz, U.; Fantz, U.

    2015-04-01

    As the negative hydrogen ion density nH- is a key parameter for the investigation of negative ion sources, its diagnostic quantification is essential in source development and operation as well as for fundamental research. By utilizing the photodetachment process of negative ions, generally two different diagnostic methods can be applied: via laser photodetachment, the density of negative ions is measured locally, but only relatively to the electron density. To obtain absolute densities, the electron density has to be measured additionally, which induces further uncertainties. Via cavity ring-down spectroscopy (CRDS), the absolute density of H- is measured directly, however LOS-averaged over the plasma length. At the ECR-discharge HOMER, where H- is produced in the plasma volume, laser photodetachment is applied as the standard method to measure nH-. The additional application of CRDS provides the possibility to directly obtain absolute values of nH-, thereby successfully bench-marking the laser photodetachment system as both diagnostics are in good agreement. In the investigated pressure range from 0.3 to 3 Pa, the measured negative hydrogen ion density shows a maximum at 1 to 1.5 Pa and an approximately linear response to increasing input microwave powers from 200 up to 500 W. Additionally, the volume production of negative ions is 0-dimensionally modelled by balancing H- production and destruction processes. The modelled densities are adapted to the absolute measurements of nH- via CRDS, allowing to identify collisions of H- with hydrogen atoms (associative and non-associative detachment) to be the dominant loss process of H- in the plasma volume at HOMER. Furthermore, the characteristic peak of nH- observed at 1 to 1.5 Pa is identified to be caused by a comparable behaviour of the electron density with varying pressure, as ne determines the volume production rate via dissociative electron attachment to vibrationally excited hydrogen molecules.

  19. Anti-hydrogen production with positron beam ion trap

    SciTech Connect

    Itahashi, Takahisa

    2008-08-08

    In low-energy antiproton physics, it is advantageous to be able to manipulate anti-particles as freely as normal particles. A robust production and storage system for high-quality positrons and antiprotons would be a substantial advance for the development of anti-matter science. The idea of electron beam ion trap could be applied for storage of anti-particle when the electron beam could be replaced by the positron beam. The bright positron beam would be brought about using synchrotron radiation source with a superconducting wiggler. The new scheme for production of anti-particles is proposed by using new accelerator technologies.

  20. Molecular hydrogen (H2) emissions from gasoline and diesel vehicles.

    PubMed

    Bond, S W; Alvarez, R; Vollmer, M K; Steinbacher, M; Weilenmann, M; Reimann, S

    2010-08-01

    This study assesses individual-vehicle molecular hydrogen (H2) emissions in exhaust gas from current gasoline and diesel vehicles measured on a chassis dynamometer. Absolute H2 emissions were found to be highest for motorcycles and scooters (141+/-38.6 mg km(-1)), approximately 5 times higher than for gasoline-powered automobiles (26.5+/-12.1 mg km(-1)). All diesel-powered vehicles emitted marginal amounts of H2 ( approximately 0.1 mg km(-1)). For automobiles, the highest emission factors were observed for sub-cycles subject to a cold-start (mean of 53.1+/-17.0 mg km(-1)). High speeds also caused elevated H2 emission factors for sub-cycles reaching at least 150 km h(-1) (mean of 40.4+/-7.1 mg km(-1)). We show that H2/CO ratios (mol mol(-1)) from gasoline-powered vehicles are variable (sub-cycle means of 0.44-5.69) and are typically higher (mean for automobiles 1.02, for 2-wheelers 0.59) than previous atmospheric ratios characteristic of traffic-influenced measurements. The lowest mean individual sub-cycle ratios, which correspond to high absolute emissions of both H2 and CO, were observed during cold starts (for automobiles 0.48, for 2-wheelers 0.44) and at high vehicle speeds (for automobiles 0.73, for 2-wheelers 0.45). This finding illustrates the importance of these conditions to observed H2/CO ratios in ambient air. Overall, 2-wheelers displayed lower H2/CO ratios (0.48-0.69) than those from gasoline-powered automobiles (0.75-3.18). This observation, along with the lower H2/CO ratios observed through studies without catalytic converters, suggests that less developed (e.g. 2-wheelers) and older vehicle technologies are largely responsible for the atmospheric H2/CO ratios reported in past literature.

  1. Ion exchange in KTiOPO4 crystals irradiated by copper and hydrogen ions.

    PubMed

    Zhang, Ruifeng; Lu, Fei; Lian, Jie; Liu, Hanping; Liu, Xiangzhi; Lu, Qingming; Ma, Hongji

    2008-05-12

    Cs(+)-K+ ion exchanges were produced on KTiOPO4 crystals which is prior irradiated by Cu+ can H+ ions. The energy and dose of implanted Cu+ ions are 1.5 MeV and 0.5 x 10(14) ions/cm2, and that of H+ are 300 keV and 1 x 10(16) ions/cm2, respectively. The temperature of ions exchange is 430 degrees C, and the time range from 15 minutes to 30 minutes. The prism coupling method is used to measure the dark mode spectra of the samples. Compared with results of ion exchange on the sample without irradiations, both the number of guided mode and its corresponding effective refractive index are decreased. The experimental results indicate that the ion exchange rate closely related with the lattice damage and the damage layers formed in the depth of maximum nuclear energy deposition act as a barrier to block the ions diffuse into the sample and the concentration of defects can modify the speed of ion exchange..

  2. Hydrogenation, purification, and unzipping of carbon nanotubes by reaction with molecular hydrogen: road to graphane nanoribbons.

    PubMed

    Talyzin, Alexandr V; Luzan, Serhiy; Anoshkin, Ilya V; Nasibulin, Albert G; Jiang, Hua; Kauppinen, Esko I; Mikoushkin, Valery M; Shnitov, Vladimir V; Marchenko, Dmitry E; Noréus, Dag

    2011-06-28

    Reaction of single-walled carbon nanotubes (SWNTs) with hydrogen gas was studied in a temperature interval of 400-550 °C and at hydrogen pressure of 50 bar. Hydrogenation of nanotubes was observed for samples treated at 400-450 °C with about 1/3 of carbon atoms forming covalent C-H bonds, whereas hydrogen treatment at higher temperatures (550 °C) occurs as an etching. Unzipping of some SWNTs into graphene nanoribbons is observed as a result of hydrogenation at 400-550 °C. Annealing in hydrogen gas at elevated conditions for prolonged periods of time (72 h) is demonstrated to result also in nanotube opening, purification of nanotubes from amorphous carbon, and removal of carbon coatings from Fe catalyst particles, which allows their complete elimination by acid treatment.

  3. Theoretical Predictions of Lactate and Hydrogen Ion Distributions in Tumours

    PubMed Central

    Al-Husari, Maymona; Webb, Steven D.

    2013-01-01

    High levels of lactate and H+-ions play an important role in the invasive and metastatic cascade of some tumours. We develop a mathematical model of cellular pH regulation focusing on the activity of the Na+/H+ exchanger (NHE) and the lactate/H+ symporter (MCT) to investigate the spatial correlations of extracellular lactate and H+-ions. We highlight a crucial role for blood vessel perfusion rates in determining the spatial correlation between these two cations. We also predict critical roles for blood lactate, the activity of the MCTs and NHEs on the direction of the cellular pH gradient in the tumour. We also incorporate experimentally determined heterogeneous distributions of the NHE and MCT transporters. We show that this can give rise to a higher intracellular pH and a lower intracellular lactate but does not affect the direction of the reversed cellular pH gradient or redistribution of protons away from the glycolytic source. On the other hand, including intercellular gap junction communication in our model can give rise to a reversed cellular pH gradient and can influence the levels of pH. PMID:23991029

  4. Dependence of molecular hydrogen formation in water on scavengers of the precursor to the hydrated electron

    SciTech Connect

    Pastina, B. |; LaVerne, J.A.; Pimblott, S.M.

    1999-07-22

    Early studies on the radiolysis of water suggested a wide variety of precursors, and mechanisms, for the formation of the observed yield of molecular hydrogen. Molecular hydrogen yields have been measured in the {gamma} radiolysis of aqueous solutions with a wide variety of scavengers of the hydrated electron and its precursors. A decrease in molecular hydrogen yield with increasing scavenging capacity of the hydrated electron is found with all solutes. Scavengers with particularly high rate coefficients for reaction with the precursors to the hydrated electron compared to the hydrated electron, such as selenate and to a lesser extent molybdate, show a more rapid decrease in hydrogen yields with increasing scavenging capacity than is observed with the other solutes. The yield of molecular hydrogen is better parameterized by the scavenging capacity for the precursors to the hydrated electron than by the scavenging capacity for the hydrated electron. Good scavengers of precursors to the hydrated electrons do not exhibit a nonscavengable hydrogen yield in the high scavenging capacity limit. These results suggest that the previously accepted nonscavengable yield of molecular hydrogen is due to precursors of the hydrated electron and it can be lowered with appropriate scavengers.

  5. Molecular hydrogen alleviates motor deficits and muscle degeneration in mdx mice.

    PubMed

    Hasegawa, Satoru; Ito, Mikako; Fukami, Mayu; Hashimoto, Miki; Hirayama, Masaaki; Ohno, Kinji

    2017-01-01

    Duchenne muscular dystrophy (DMD) is a devastating muscle disease caused by a mutation in DMD encoding dystrophin. Oxidative stress accounts for dystrophic muscle pathologies in DMD. We examined the effects of molecular hydrogen in mdx mice, a model animal for DMD. The pregnant mother started to take supersaturated hydrogen water (>5 ppm) ad libitum from E15.5 up to weaning of the offspring. The mdx mice took supersaturated hydrogen water from weaning until age 10 or 24 weeks when they were sacrificed. Hydrogen water prevented abnormal body mass gain that is commonly observed in mdx mice. Hydrogen improved the spontaneous running distance that was estimated by a counter-equipped running-wheel, and extended the duration on the rota-rod. Plasma creatine kinase activities were decreased by hydrogen at ages 10 and 24 weeks. Hydrogen also decreased the number of central nuclei of muscle fibers at ages 10 and 24 weeks, and immunostaining for nitrotyrosine in gastrocnemius muscle at age 24 weeks. Additionally, hydrogen tended to increase protein expressions of antioxidant glutathione peroxidase 1, as well as anti-apoptotic Bcl-2, in skeletal muscle at age 10 weeks. Although molecular mechanisms of the diverse effects of hydrogen remain to be elucidated, hydrogen potentially improves muscular dystrophy in DMD patients.

  6. The Cardioprotective Effects of Hydrogen Sulfide in Heart Diseases: From Molecular Mechanisms to Therapeutic Potential

    PubMed Central

    Shen, Yaqi; Shen, Zhuqing; Luo, Shanshan; Guo, Wei; Zhu, Yi Zhun

    2015-01-01

    Hydrogen sulfide (H2S) is now recognized as a third gaseous mediator along with nitric oxide (NO) and carbon monoxide (CO), though it was originally considered as a malodorous and toxic gas. H2S is produced endogenously from cysteine by three enzymes in mammalian tissues. An increasing body of evidence suggests the involvement of H2S in different physiological and pathological processes. Recent studies have shown that H2S has the potential to protect the heart against myocardial infarction, arrhythmia, hypertrophy, fibrosis, ischemia-reperfusion injury, and heart failure. Some mechanisms, such as antioxidative action, preservation of mitochondrial function, reduction of apoptosis, anti-inflammatory responses, angiogenic actions, regulation of ion channel, and interaction with NO, could be responsible for the cardioprotective effect of H2S. Although several mechanisms have been identified, there is a need for further research to identify the specific molecular mechanism of cardioprotection in different cardiac diseases. Therefore, insight into the molecular mechanisms underlying H2S action in the heart may promote the understanding of pathophysiology of cardiac diseases and lead to new therapeutic targets based on modulation of H2S production. PMID:26078822

  7. Product distributions and rate constants for ion-molecule reactions in water, hydrogen sulfide, ammonia, and methane

    NASA Technical Reports Server (NTRS)

    Huntress, W. T., Jr.; Pinizzotto, R. F., Jr.

    1973-01-01

    The thermal energy, bimolecular ion-molecule reactions occurring in gaseous water, hydrogen sulfide, ammonia, and methane have been identified and their rate constants determined using ion cyclotron resonance methods. Absolute rate constants were determined for the disappearance of the primary ions by using the trapped ion method, and product distributions were determined for these reactions by using the cyclotron ejection method. Previous measurements are reviewed and compared with the results using the present methods. The relative rate constants for hydrogen-atom abstraction, proton transfer, and charge transfer are also determined for reactions of the parent ions.

  8. Product distributions and rate constants for ion-molecule reactions in water, hydrogen sulfide, ammonia, and methane

    NASA Technical Reports Server (NTRS)

    Huntress, W. T., Jr.; Pinizzotto, R. F., Jr.

    1973-01-01

    The thermal energy, bimolecular ion-molecule reactions occurring in gaseous water, hydrogen sulfide, ammonia, and methane have been identified and their rate constants determined using ion cyclotron resonance methods. Absolute rate constants were determined for the disappearance of the primary ions by using the trapped ion method, and product distributions were determined for these reactions by using the cyclotron ejection method. Previous measurements are reviewed and compared with the results using the present methods. The relative rate constants for hydrogen-atom abstraction, proton transfer, and charge transfer are also determined for reactions of the parent ions.

  9. Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: a proton conducting electrolytic component in fuel cells.

    PubMed

    Sunda, Anurag Prakash; Venkatnathan, Arun

    2011-11-30

    Triflic acid is a functional group of perflourosulfonated polymer electrolyte membranes where the sulfonate group is responsible for proton conduction. However, even at extremely low hydration, triflic acid exists as a triflate ion. In this work, we have developed a force-field for triflic acid and triflate ion by deriving force-field parameters using ab initio calculations and incorporated these parameters with the Optimized Potentials for Liquid Simulations - All Atom (OPLS-AA) force-field. We have employed classical molecular dynamics (MD) simulations with the developed force field to characterize structural and dynamical properties of triflic acid (270-450 K) and triflate ion/water mixtures (300 K). The radial distribution functions (RDFs) show the hydrophobic nature of CF(3) group and presence of strong hydrogen bonding in triflic acid and temperature has an insignificant effect. Results from our MD simulations show that the diffusion of triflic acid increases with temperature. The RDFs from triflate ion/water mixtures shows that increasing hydration causes water molecules to orient around the SO(3)(-) group of triflate ions, solvate the hydronium ions, and other water molecules. The diffusion of triflate ions, hydronium ion, and water molecules shows an increase with hydration. At λ = 1, the diffusion of triflate ion is 30 times lower than the diffusion of triflic acid due to the formation of stable triflate ion-hydronium ion complex. With increasing hydration, water molecules break the stability of triflate ion-hydronium ion complex leading to enhanced diffusion. The RDFs and diffusion coefficients of triflate ions, hydronium ions and water molecules resemble qualitatively the previous findings using per-fluorosulfonated membranes.

  10. Effect of Ion Bombardment on the Growth and Properties of Hydrogenated Amorphous Silicon-Germanium Alloys

    NASA Astrophysics Data System (ADS)

    Perrin, Jérôme; Takeda, Yoshihiko; Hirano, Naoto; Matsuura, Hideharu; Matsuda, Akihisa

    1989-01-01

    We report a systematic investigation of the effect of ion bombardment during the growth of amorphous silicon-germanium alloy films from silane and germane rf-glow discharge. Independent control of the plasma and the ion flux and energy is obtained by using a triode configuration. The ion contribution to the total deposition rate can reach 20% on negatively biased substrates. Although the Si and Ge composition of the film does not depend on the ion flux and energy, the optical, structural and electronic properties are drastically modified at low deposition temperatures when the maximum ion energy increases up to 50 eV, and remain constant above 50 eV. For a Ge atomic concentration of 37% and a temperature of 135°C, the optical gap decreases from 1.67 to 1.45 eV. This is correlated with a modification of hydrogen bonding configurations. Silicon dihydride sites disappear and preferential attachment of hydrogen to silicon is reduced in favour of germanium. Moreover the photoconductivity increases which shows that ion bombardment is a key parameter to optimize the quality of low band gap amorphous silicon-germanium alloys.

  11. Molecular dynamics simulation of ion flows around microparticles

    NASA Astrophysics Data System (ADS)

    Piel, Alexander

    2017-03-01

    The interaction of an ion flow with charged microparticles is studied by simulations with the molecular asymmetric dynamics (MAD) code. This code treats positive ions as "Yukawa particles" that are shielded by thermal electrons while the microparticle is assumed unshielded. The code is described and critically compared with results from published particle-in-cell simulations of other authors. As an application, the MAD code is used for a systematic study of the repulsive and ion-wake induced attractive forces in a particle pair. It is shown that the combined wake charges of a vertically, flow-aligned particle pair do not lead to a net attractive force. When the lower particle is shifted sidewards, a horizontal restoring force is found, which gives harmonic confinement for small displacements and a decreasing attraction force for a large distance.

  12. Controlling hydrogen scrambling in multiply charged protein ions during collisional activation: implications for top-down hydrogen/deuterium exchange MS utilizing collisional activation in the gas phase.

    PubMed

    Abzalimov, Rinat R; Kaltashov, Igor A

    2010-02-01

    Hydrogen exchange in solution combined with ion fragmentation in the gas phase followed by MS detection emerged in recent years as a powerful tool to study higher order protein structure and dynamics. However, a certain type of ion chemistry in the gas phase, namely, internal rearrangement of labile hydrogen atoms (the so-called hydrogen scrambling), is often cited as a factor limiting the utility of this experimental technique. Although several studies have been carried out to elucidate the roles played by various factors in the occurrence and the extent of hydrogen scrambling, there is still no consensus as to what experimental protocol should be followed to avoid or minimize it. In this study we employ fragmentation of mass-selected subpopulations of protein ions to assess the extent of internal proton mobility prior to dissociation. A unique advantage of tandem MS is that it not only provides a means to map the deuterium content of protein ions whose overall levels of isotope incorporation can be precisely defined by controlling the mass selection window, but also correlates this spatial isotope distribution with such global characteristic as the protein ion charge state. Hydrogen scrambling does not occur when the charge state of the precursor protein ions selected for fragmentation is high. Fragment ions derived from both N- and C-terminal parts of the protein are equally unaffected by scrambling. However, spatial distribution of deuterium atoms obtained by fragmenting low-charge-density protein ions is consistent with a very high degree of scrambling prior to the dissociation events. The extent of hydrogen scrambling is also high when multistage fragmentation is used to probe deuterium incorporation locally. Taken together, the experimental results provide a coherent picture of intramolecular processes occurring prior to the dissociation event and provide guidance for the design of experiments whose outcome is unaffected by hydrogen scrambling.

  13. A hydrogen-ferric ion rebalance cell operating at low hydrogen concentrations for capacity restoration of iron-chromium redox flow batteries

    NASA Astrophysics Data System (ADS)

    Zeng, Y. K.; Zhao, T. S.; Zhou, X. L.; Zou, J.; Ren, Y. X.

    2017-06-01

    To eliminate the adverse impacts of hydrogen evolution on the capacity of iron-chromium redox flow batteries (ICRFBs) during the long-term operation and ensure the safe operation of the battery, a rebalance cell that reduces the excessive Fe(III) ions at the positive electrolyte by using the hydrogen evolved from the negative electrolyte is designed, fabricated and tested. The effects of the flow field, hydrogen concentration and H2/N2 mixture gas flow rate on the performance of the hydrogen-ferric ion rebalance cell have been investigated. Results show that: i) an interdigitated flow field based rebalance cell delivers higher limiting current densities than serpentine flow field based one does; ii) the hydrogen utilization can approach 100% at low hydrogen concentrations (≤5%); iii) the apparent exchange current density of hydrogen oxidation reaction in the rebalance cell is proportional to the square root of the hydrogen concentration at the hydrogen concentration from 1.3% to 50%; iv) a continuous rebalance process is demonstrated at the current density of 60 mA cm-2 and hydrogen concentration of 2.5%. Moreover, the cost analysis shows that the rebalance cell is just approximately 1% of an ICRFB system cost.

  14. Linac4 low energy beam measurements with negative hydrogen ions

    NASA Astrophysics Data System (ADS)

    Scrivens, R.; Bellodi, G.; Crettiez, O.; Dimov, V.; Gerard, D.; Granemann Souza, E.; Guida, R.; Hansen, J.; Lallement, J.-B.; Lettry, J.; Lombardi, A.; Midttun, Ø.; Pasquino, C.; Raich, U.; Riffaud, B.; Roncarolo, F.; Valerio-Lizarraga, C. A.; Wallner, J.; Yarmohammadi Satri, M.; Zickler, T.

    2014-02-01

    Linac4, a 160 MeV normal-conducting H- linear accelerator, is the first step in the upgrade of the beam intensity available from the LHC proton injectors at CERN. The Linac4 Low Energy Beam Transport (LEBT) line from the pulsed 2 MHz RF driven ion source, to the 352 MHz RFQ (Radiofrequency Quadrupole) has been built and installed at a test stand, and has been used to transport and match to the RFQ a pulsed 14 mA H- beam at 45 keV. A temporary slit-and-grid emittance measurement system has been put in place to characterize the beam delivered to the RFQ. In this paper a description of the LEBT and its beam diagnostics is given, and the results of beam emittance measurements and beam transmission measurements through the RFQ are compared with the expectation from simulations.

  15. Linac4 low energy beam measurements with negative hydrogen ions

    SciTech Connect

    Scrivens, R. Bellodi, G.; Crettiez, O.; Dimov, V.; Gerard, D.; Granemann Souza, E.; Guida, R.; Hansen, J.; Lallement, J.-B.; Lettry, J.; Lombardi, A.; Midttun, Ø.; Pasquino, C.; Raich, U.; Riffaud, B.; Roncarolo, F.; Valerio-Lizarraga, C. A.; Wallner, J.; Yarmohammadi Satri, M.; Zickler, T.

    2014-02-15

    Linac4, a 160 MeV normal-conducting H{sup −} linear accelerator, is the first step in the upgrade of the beam intensity available from the LHC proton injectors at CERN. The Linac4 Low Energy Beam Transport (LEBT) line from the pulsed 2 MHz RF driven ion source, to the 352 MHz RFQ (Radiofrequency Quadrupole) has been built and installed at a test stand, and has been used to transport and match to the RFQ a pulsed 14 mA H{sup −} beam at 45 keV. A temporary slit-and-grid emittance measurement system has been put in place to characterize the beam delivered to the RFQ. In this paper a description of the LEBT and its beam diagnostics is given, and the results of beam emittance measurements and beam transmission measurements through the RFQ are compared with the expectation from simulations.

  16. Analyzing ion distributions around DNA: sequence-dependence of potassium ion distributions from microsecond molecular dynamics

    PubMed Central

    Pasi, Marco; Maddocks, John H.; Lavery, Richard

    2015-01-01

    Microsecond molecular dynamics simulations of B-DNA oligomers carried out in an aqueous environment with a physiological salt concentration enable us to perform a detailed analysis of how potassium ions interact with the double helix. The oligomers studied contain all 136 distinct tetranucleotides and we are thus able to make a comprehensive analysis of base sequence effects. Using a recently developed curvilinear helicoidal coordinate method we are able to analyze the details of ion populations and densities within the major and minor grooves and in the space surrounding DNA. The results show higher ion populations than have typically been observed in earlier studies and sequence effects that go beyond the nature of individual base pairs or base pair steps. We also show that, in some special cases, ion distributions converge very slowly and, on a microsecond timescale, do not reflect the symmetry of the corresponding base sequence. PMID:25662221

  17. Microbial detection method based on sensing molecular hydrogen.

    PubMed

    Wilkins, J R; Stoner, G E; Boykin, E H

    1974-05-01

    A simple method for detecting bacteria, based on the time of hydrogen evolution, was developed and tested against various members of the Enterobacteriaceae group. The test system consisted of (i) two electrodes, platinum and a reference electrode, (ii) a buffer amplifier, and (iii) a strip-chart recorder. Hydrogen evolution was measured by an increase in voltage in the negative (cathodic) direction and recorded on a strip-chart recorder. Hydrogen response curves consisted of (i) a lag period, (ii) a period of rapid buildup in potential due to hydrogen, and (iii) a period of decline in potential. A linear relationship was established between inoculum size and the time hydrogen was detected (lag period). Lag times ranged from 1 h for 10(6) cells/ml to 7 h for 10(0) cells/ml. For each 10-fold decrease in inoculum, length of the lag period increased 60 to 70 min. Mean cell concentrations at the time of hydrogen evolution were 10(6)/ml. Based on the linear relationship between inoculum size and lag period, these results indicate the potential application of the hydrogen-sensing method for rapidly detecting coliforms and other gas-producing microorganisms in a variety of clinical, food, and other samples.

  18. Hydrogen Storage in Novel Molecular Materials, Final Report

    SciTech Connect

    Viktor V. Struzhkin; Wendy L. Mao; Ho-Kwang Mao; Burkhard Militzer; Russell Hemley

    2006-05-31

    This project is conducting fundamental studies of inorganic H2 clathrates (H2O- and CH4- based). Insights gained from these studies could be applied toward the design and synthesis of hydrogen storage materials that meet the DOE 2010 hydrogen storage targets, especially cost, specific energy, energy density, environmental cleanliness, and safety of hydrogen storage. We have synthesized clathrates with very high H2 contents in diamond anvil cells at high pressure and low temperature; clathrate formation and hydrogen release are spontaneous. The hydrogen clathrate structures have been synthesized at 300 MPa and 250 K with hydrogen weight content about 5%. This clathrate structure (sII) is stable at ambient pressure up to 80 K. The major technical issue is to extend the P-T stability field to near ambient P and T. Our approach is to explore H2-CH4-X and H2-H2O-X systems experimentally and theoretically to find additional components X (promoters ) that will stabilize existing large-cage clathrate structures, and to look for new clathrate structures with even larger hydrogen storage capacity. Most of the experimental studies performed by our group and other researchers have been concentrated on X=THF (tetrahydrofurane molecule).

  19. Research progress on ionic plasmas generated in an intense hydrogen negative ion source

    SciTech Connect

    Takeiri, Y. Tsumori, K.; Nagaoka, K.; Kaneko, O.; Ikeda, K.; Nakano, H.; Kisaki, M.; Tokuzawa, T.; Osakabe, M.; Kondo, T.; Sato, M.; Shibuya, M.; Komada, S.; Sekiguchi, H.; Geng, S.

    2015-04-08

    Characteristics of ionic plasmas, observed in a high-density hydrogen negative ion source, are investigated with a multi-diagnostics system. The ionic plasma, which consists of hydrogen positive- and negative-ions with a significantly low-density of electrons, is generated in the ion extraction region, from which the negative ions are extracted through the plasma grid. The negative ion density, i.e., the ionic plasma density, as high as the order of 1×10{sup 17}m{sup −3}, is measured with cavity ring-down spectroscopy, while the electron density is lower than 1×10{sup 16}m{sup −3}, which is confirmed with millimeter-wave interferometer. Reduction of the negative ion density is observed at the negative ion extraction, and at that time the electron flow into the ionic plasma region is observed to conserve the charge neutrality. Distribution of the plasma potential is measured in the extraction region in the direction normal to the plasma grid surface with a Langmuir probe, and the results suggest that the sheath is formed at the plasma boundary to the plasma grid to which the bias voltage is applied. The beam extraction should drive the negative ion transport in the ionic plasma across the sheath formed on the extraction surface. Larger reduction of the negative ions at the beam extraction is observed in a region above the extraction aperture on the plasma grid, which is confirmed with 2D image measurement of the Hα emission and cavity ring-down spectroscopy. The electron distribution is also measured near the plasma grid surface. These various properties observed in the ionic plasma are discussed.

  20. On the amount of heavy molecular ions in Titan's ionosphere

    NASA Astrophysics Data System (ADS)

    Wahlund, J.-E.; Galand, M.; Müller-Wodarg, I.; Cui, J.; Yelle, R. V.; Crary, F. J.; Mandt, K.; Magee, B.; Waite, J. H.; Young, D. T.; Coates, A. J.; Garnier, P.; Ågren, K.; André, M.; Eriksson, A. I.; Cravens, T. E.; Vuitton, V.; Gurnett, D. A.; Kurth, W. S.

    2009-12-01

    We present observational evidence that the ionosphere of Titan below an altitude of 1150 km is a significant source of heavy (>100 amu) molecular organic species. This study is based on measurements by five instruments (RPWS/LP, RPWS/E, INMS, CAPS/ELS, CAPS/IBS) onboard the Cassini spacecraft during three flybys (T17, T18, T32) of Titan. The ionospheric peaks encountered at altitudes of 950-1300 km had densities in the range 900-3000 cm -3. Below these peaks the number densities of heavy positively charged ions reached 100-2000 cm -3 and approached 50-70% of the total ionospheric density with an increasing trend toward lowest measured altitudes. Simultaneously measured negatively charged ion densities were in the range 50-150 cm -3. These results imply that ~10 5-10 6 heavy positively charged ions/m 3/s are continuously recombining into heavy neutrals and supply the atmosphere of Titan. The ionosphere may in this way produce 0.1-1 Mt/yr of heavy organic compounds and is therefore a sizable source for aerosol formation. We also predict that Titan's ionosphere is dominated by heavy (>100 amu) molecular ions below 950 km.