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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. 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.

  4. Ultrafast electronic motion in hydrogen molecular ions induced by a high power intense laser

    NASA Astrophysics Data System (ADS)

    Mineo, H.; Teranishi, Y.; Chao, S. D.; Lin, S. H.

    2010-10-01

    In this Letter we report a method for controlling electronic localization in a molecular ion, on an attosecond time scale, using a high-intensity laser, based on two different excitation mechanisms. One takes place during ionization, and the other takes place sequentially, following ionization. The electronic excited states of the hydrogen molecular ion are created during ionization by taking the configuration interaction mixing of neutral molecules into account. We detect the ultrafast oscillatory electronic motion between two atoms in a hydrogen molecular ion occurring due to the creation of excited states during the course of ionization.

  5. Multiple Ionization Bursts in Laser-Driven Hydrogen Molecular Ion

    SciTech Connect

    Takemoto, Norio; Becker, Andreas

    2010-11-12

    Theoretical study on H{sub 2}{sup +} in an intense infrared laser field on the attosecond time scale reveals that the molecular ion shows multiple bursts of ionization within a half-cycle of the laser field oscillation, in contrast to the widely accepted tunnel ionization picture for an atom. These bursts are found to be induced by transient localization of the electron at one of the nuclei, and a relation between the time instants of the localization and the vector potential of the laser light is derived. A scheme is proposed to probe the localization dynamics by an extreme ultraviolet laser pulse.

  6. 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.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2009-10-01

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

  11. 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.

  12. 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.

  13. 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.

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

    PubMed

    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

  15. A hydrogen ion beam method of molecular density measurement inside a 4.2-K beam tube

    SciTech Connect

    Alinovsky, N.; Anashin, V.; Beschasny, P.

    1994-06-01

    In our first experiments on synchrotron radiation-induced photodesorption in a 4.2-K beam tube, the moleculm density was measured by room temperature ion gauges and RGAs outside the beam tube. The molecular density inside the 4.2-K beam tube was therefore unknown, since the mean molecular speed of photodesorbed molecules had not been measured. To determine the density inside the 4.2-K beam tube we have developed a direct method of measurement utilizing the neutralization of H{sup +} beams, which are proportional to gas density. The hydrogen ion beams (up to 20 keV, {approximately}1 {mu}A) are extracted from an rf ion source and guided into the cold beam tube by a bending magnet. The H{sup 0} and H{sup {minus}} produced in the beam tube are magnetically separated from H{sup {minus}} and detected with secondary electron multipliers (SEMs). Small superconducting dipole magnets located near the center of the beam tube allow a {approximately}20-cm segment of the injected ion beam to be offset a few mm from the injection axis; detection of H{sup 0} and H{sup {minus}} produced along this offset segment provides a localized density measurement. If necessary, detector background due to synchrotron radiation photons can be discriminated against by gating the detector on between the bursts of synchrotron radiation. The experimental setup and initial data will be presented.

  16. Young-type interference in collisions between hydrogen molecular ions and helium.

    PubMed

    Schmidt, L Ph H; Schössler, S; Afaneh, F; Schöffler, M; Stiebing, K E; Schmidt-Böcking, H; Dörner, R

    2008-10-24

    The dissociative electron transfer from He into 10 keV H2+ was measured in a kinematically complete experiment by using the cold target recoil ion momentum spectroscopy imaging technique in combination with a highly resolving molecular fragment imaging technique. The electron transfer into the dissociative b(3)Sigma+_(u) state of H2 could be selected by kinematic conditions. We find a striking double slit interference pattern in the transverse momentum transfer which we can modify by selecting different internuclear distances. Compared to an optical double slit, interference minima and maxima are interchanged. The latter is the result of a phase shift in the electronic part of the wave function.

  17. 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.

  18. 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.

  19. Negative-hydrogen-ion sources

    SciTech Connect

    Prelec, K.

    1983-01-01

    There are two main areas of negative hydrogen ion applications: injection into high energy accelerators and production of beams of energetic hydrogen atoms for fusion devices. In both cases, the ease with which the charge state of negative ions can be changed by either single or double electron stripping is the reason that made their application attractive. In tandem accelerators, the final energy of H/sup +/ ions is twice as high as it would correspond to the terminal voltage, in circular accelerators (synchrotrons, storage rings) injection of H/sup +/ ions by full stripping of H/sup -/ ions in a foil inside the ring is not limited by the Liouville's theorem and results in a higher phase space density than achieved by direct H/sup +/ injection. Finally, beams of hydrogen atoms at energies above 100 keV, which will be required for plasma heating and current drive in future fusion devices, can efficiently be produced only by acceleration of negative ions and their subsequent neutralization.

  20. 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).

  1. 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.

  2. 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.

  3. Photo-double ionization of molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Walter, Michael; Briggs, John

    1999-06-01

    The angular distribution of the correlated electron pair emitted in single-photon double ionization of the hydrogen molecule is analysed and calculated using a variety of approximations. Attention is directed particularly towards the differences between the molecular angular distribution and that of the corresponding `united atom', i.e. that arising from the double ionization of helium. Qualitative agreement is obtained with recent experiments on photo-double ionization of the hydrogen molecule. The major effects arising from the two-centre nuclear field of the molecule and the orientation of the axis at the moment of photon absorption are exposed in the simpler problem of photoionization of the H2+ ion.

  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. Molecular Hydrogen in Planetary Nebulae

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

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

  6. 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.

  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. The hydrogen molecule and the H+2 molecular ion inside padded prolate spheroidal cavities with arbitrary nuclear positions

    NASA Astrophysics Data System (ADS)

    Colín-Rodríguez, R.; Díaz-García, C.; Cruz, S. A.

    2011-12-01

    A generalization of previous theoretical studies of molecular confinement based on the molecule-in-a-box model for the H+2 and H2 systems whereby the confining cavity is assumed to be prolate spheroidal in shape is presented. A finite height for the confining barrier potential is introduced and the independent variation of the nuclear positions from the cavity size and shape is allowed. Within this scheme, the non-separable Schrödinger problem for the confined H+2 and H2 molecules in their ground states is treated variationally. In both cases, an important dependence of the equilibrium bond length and total energy on the confining barrier height is observed for fixed cavity sizes and shapes. It is also shown that—given a barrier height—as the cavity size is reduced, the limit of stability of the confined molecule is attained for a critical size. The results of this work suggest the adequacy of the proposed method for more realistic studies of electronic and vibrational properties of confined one- and two-electron diatomics for proper comparison with experiment.

  9. Double Potoionization of Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Vanroose, Wim

    2006-05-01

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

  10. 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.

  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. Quenching of neodymium fluorescence by molecular hydrogen

    SciTech Connect

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

    1995-04-01

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

  13. 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.

  14. An advanced negative hydrogen ion source.

    PubMed

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

    2016-02-01

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

  15. 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.

  16. Hydrogen doppler spectroscopy using 15N ions

    NASA Astrophysics Data System (ADS)

    Borucki, L.; Becker, H. W.; Gorris, F.; Kubsky, S.; Schulte, W. H.; Rolfs, C.

    The energy spread of atomic and molecular ion beams from the 4 MV Dynamitron tandem accelerator at the Ruhr-Universität Bochum has been studied and in part minimized. Using the ER= 6.40 MeV narrow resonance in 1H(15N,αγ)12C with an 15N energy spread of 4.55 keV, the Doppler broadening for several hydrogen-bearing gases was found to be in good agreement with expectation: e.g. for NH3 gas a rotational-vibrational Doppler width of 10.41 +/- 0.25 keV was observed (theory = 10.4 keV). Studies of the vibrational Doppler widths of H-bonds on a Si <100> surface were performed using a 4πγ-ray detection system together with UHV-chambers for sample preparation, transport, and analysis. The results showed that further improvements in the experimental set-ups are needed for such investigations.

  17. 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.

  18. 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)

  19. 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.

  20. 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%.

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  2. 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.

  3. Production of negative hydrogen ions on metal grids

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    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.

  4. 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.

  5. 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.

  6. Formation of Molecular Hydrogen in the ISM

    NASA Astrophysics Data System (ADS)

    Vidali, Gianfranco; Pirronello, V.; Biham, O.

    2008-05-01

    The ubiquitous presence of molecular hydrogen in very different environments of the interstellar medium (from diffuse to dark clouds and photodissociating regions) poses considerable challenges in explaining its formation. In these environments, it is believed that molecular hydrogen forms on dust grains, but the understanding of the actual processes and rates leading to its formation is unsatisfactory. I'll describe the type of information that can be extracted from carefully designed experiments and how experimentally determined physical parameters are used in theoretical calculations to yield molecular hydrogen formation rates in actual ISM environments. Our most recent investigation on the recombination reaction of hydrogen atoms on amorphous silicates1,2 reveals the importance of understanding and quantifying the basic physical-chemical processes at grain surfaces. This work was supported by NASA through NASA NNG06GD84G, and NSF AST-0507405 (G.V.), by the Israel Science Foundation and the Adler Foundation for Space Research (Ofer Biham), and by the Italian Ministry for University and Scientific Research through Grant 21043088 (Valerio Pirronello) 1. H.B.Perets, A.Lederhendler, O.Biham, G.Vidali, L. Li, S.Swords, E.Congiu, J. Roser, G.Manico', J.R.Brucato, V.Pirronello: "Molecular Hydrogen Formation on Amorphous Silicates Under Interstellar Conditions" Ap.J. 661, L163 (2007). 2. G.Vidali, V.Pirronello, L.Li, J.Roser, G.Manico', H.Mehl, A.Lederhendler, H.B.Perets, J.R.Brucato, and O.Biham: "Analysis of Molecular Hydrogen Formation on Low Temperature Surfaces in Temperature Programmed Desorption Experiments", J.Phys.Chem. A, 111, 12611 (2007).

  7. Water lubricates hydrogen-bonded molecular machines

    NASA Astrophysics Data System (ADS)

    Panman, Matthijs R.; Bakker, Bert H.; den Uyl, David; Kay, Euan R.; Leigh, David A.; Buma, Wybren Jan; Brouwer, Albert M.; Geenevasen, Jan A. J.; Woutersen, Sander

    2013-11-01

    The mechanical behaviour of molecular machines differs greatly from that of their macroscopic counterparts. This applies particularly when considering concepts such as friction and lubrication, which are key to optimizing the operation of macroscopic machinery. Here, using time-resolved vibrational spectroscopy and NMR-lineshape analysis, we show that for molecular machinery consisting of hydrogen-bonded components the relative motion of the components is accelerated strongly by adding small amounts of water. The translation of a macrocycle along a thread and the rotation of a molecular wheel around an axle both accelerate significantly on the addition of water, whereas other protic liquids have much weaker or opposite effects. We tentatively assign the superior accelerating effect of water to its ability to form a three-dimensional hydrogen-bond network between the moving parts of the molecular machine. These results may indicate a more general phenomenon that helps explain the function of water as the ‘lubricant of life’.

  8. Water lubricates hydrogen-bonded molecular machines.

    PubMed

    Panman, Matthijs R; Bakker, Bert H; den Uyl, David; Kay, Euan R; Leigh, David A; Buma, Wybren Jan; Brouwer, Albert M; Geenevasen, Jan A J; Woutersen, Sander

    2013-11-01

    The mechanical behaviour of molecular machines differs greatly from that of their macroscopic counterparts. This applies particularly when considering concepts such as friction and lubrication, which are key to optimizing the operation of macroscopic machinery. Here, using time-resolved vibrational spectroscopy and NMR-lineshape analysis, we show that for molecular machinery consisting of hydrogen-bonded components the relative motion of the components is accelerated strongly by adding small amounts of water. The translation of a macrocycle along a thread and the rotation of a molecular wheel around an axle both accelerate significantly on the addition of water, whereas other protic liquids have much weaker or opposite effects. We tentatively assign the superior accelerating effect of water to its ability to form a three-dimensional hydrogen-bond network between the moving parts of the molecular machine. These results may indicate a more general phenomenon that helps explain the function of water as the 'lubricant of life'.

  9. 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.

  10. FORMATION OF MOLECULAR HYDROGEN FROM METHANE ICE

    SciTech Connect

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

    2010-10-01

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

  11. 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.

  12. Molecular hydrogen attenuates neuropathic pain in mice.

    PubMed

    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

  13. 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

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

    PubMed

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

    2012-04-01

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

  15. Ion beam studies of hydrogen in metals

    SciTech Connect

    Myers, S.M.; Wampler, W.R.; Besenbacher, F.; Robinson, S.L.; Moody, N.R.

    1984-01-01

    Methods based on ion implantation and nuclear reaction analysis were used to investigate the behavior of hydrogen isotopes in metals. The binding enthalpy of deuterium (D) at irradiation effects, He bubbles, D/sub 2/ bubbles, and metal-oxide interfaces was measured for Al, Fe, Ni, Cu, Pd, austenitic stainless steel, Inconel, and amorphous Fe/sub 40/Ni/sub 40/P/sub 14/B/sub 6/. The binding enthalpies determined for the pure metals are in excellent agreement with mechanistic calculations based on effective-medium theory and other information. Surface-limited release of D from Fe, stainless steel, and Inconel was measured as a function of temperature and the state of surface oxidation. The release rate was accurately proportional to the square of the D concentration in solution, permitting the results to be expressed in terms of a surface recombination coefficient. This quantity was up to four orders of magnitude greater for an ion-sputtered surface than for a surface with electropolish oxide. The diffusion coefficient and solid solubility of tritium in stainless steel were measured for the first time at the ice point, thereby extending downward by three orders of magnitude the diffusivities available from conventional permeation experiments. Deuterium concentration profiles resulting from electrochemical charging of Incoloy 903 were measured as a function of charging current, thereby providing a direct, systematic calibration of such charging in an austenitic material where conventional permeation measurements are precluded by the small hydrogen diffusion rate.

  16. 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.

  17. Energization of ionospheric ions by electrostatic hydrogen cyclotron waves

    NASA Technical Reports Server (NTRS)

    Singh, N.; Schunk, R. W.; Sojka, J. J.

    1981-01-01

    Interactions between ionospheric ions and electrostatic hydrogen cyclotron waves are studied numerically in an investigation of a possible mechanism for the energization of the low-energy ionospheric ions flowing along geomagnetic field lines to high altitudes. Ion equations of motion are solved numerically for a given number of O(+), He(+) and He(2+) ions initially in a Maxwellian distribution. All the ions considered are found capable of undergoing stochastic acceleration by a coherent electrostatic hydrogen cyclotron wave with parameters typical of the auroral plasma above 1 earth radius. The fraction of the initial ion population undergoing heating depends strongly on the mass, charge and initial temperature of the ion species, with O(+) ions only heated when their initial temperature is approximately greater than the hydrogen temperature and the lighter ions able to be heated even when cold, due to cyclotron resonant stochastic heating.

  18. 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.

  19. Snapshot of highly charged molecular ions

    NASA Astrophysics Data System (ADS)

    Shiromaru, H.; Nishide, T.; Kitamura, T.; Rajgara, F. A.; Sanderson, J. S.; Achiba, Y.; Kobayashi, N.

    2000-02-01

    Explosive fragmentation of highly charged molecular ions has been studied by a position sensitive time-of-flight (TOF) technique. The highly charged molecular ions of CO2, NO2, and CD4 were produced by 90-120 keV collisions of Arn+ (n=6,8). By the detailed analysis of the 3-dimensional velocity vectors of the fragment ions, molecular images at the instant of multiple ionization are "reconstructed," which are consistent with known structure of the neutral molecules. This in turn means that the dissociation of the highly charged ions is reasonably described by the pure Coulomb explosion scheme.

  20. Cavity QED in a molecular ion trap

    SciTech Connect

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

    2011-01-15

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

  1. Negative ion extraction from hydrogen plasma bulk

    SciTech Connect

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

    2013-10-15

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

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

    PubMed

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

    2016-02-01

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

  4. 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.

  5. 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.

  6. Effect of microsolvation on hydrogen trapping potential of metal ions

    NASA Astrophysics Data System (ADS)

    Das, Ranjita; Bandaru, Sateesh; D'mello, Viola Caroline; Chattaraj, Pratim Kumar

    2013-03-01

    A thorough analysis is carried out to understand how the microsolvation affects the hydrogen adsorbing capacity of metal ions in the presence as well as absence of the counter ions. Calculations are done at different levels of theory by using different functionals and basis sets and also by using the BSSE correction. The Be2+ ion doped systems exhibit stronger interaction with the hydrogen molecule than the other metal doped systems. The extent of interaction is less affected by the method of computation. The reaction free energy values imply that adsorption on alkaline earth metal doped systems is spontaneous at room temperature. Interaction energies are favorable for hydrogen adsorption on the systems containing alkaline earth metal ions and the gravimetric density of adsorbed hydrogen molecule is more in those containing the alkali metal ions.

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

    PubMed

    Choi, Jun-Ho; Cho, Minhaeng

    2016-05-28

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

  8. 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.

  9. 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.

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

    PubMed

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

    2014-02-01

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

  11. 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.

  12. 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.

  13. 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).

  14. Molecular phosphorus ion source for semiconductor technologya)

    NASA Astrophysics Data System (ADS)

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

    2012-02-01

    This paper presents results on the generation of molecular phosphorus ion beams in a hot filament ion source. Solid red phosphorous is evaporated mainly as tetra-atomic molecules up to a temperature of 800°C. Thus, one of the main conditions for producing maximum P4+ fraction in the beam is to keep the temperature of the phosphorous oven, the steam line and the discharge chamber walls no greater than 800°C. The prior version of our ion source was equipped with a discharge chamber cooling system. The modified source ensured a P4+ ion beam current greater than 30% of the total beam current.

  15. Molecular phosphorus ion source for semiconductor technology

    SciTech Connect

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

    2012-02-15

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

  16. 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

  17. Hydrogen ion diffusion coefficient of silicon nitride thin films

    NASA Astrophysics Data System (ADS)

    Yu, George T.; Yen, S. K.

    2002-12-01

    Hydrogen ion diffusion in silicon nitride thin film is of significant interest because of its importance in barrier, sensor and catalytic coating applications. In this study, a novel method based on potential-pH response measurement was used to determine hydrogen ion diffusion in silicon nitride thin films. Hydrogen ion diffusion coefficient in silicon nitride films obtained from this method was 1×10 -19 cm 2/s. A potential-pH response drift was observed and is believed to be due to the presence of a hydrated layer affecting the hydrogen ion diffusion onto the nitride film of the Si 3N 4-gate hydrogen ion-sensitive field effect transistors (ISFETs). The unique feature of the potential-pH response method is its relatively simple experimental procedure, which eliminates complications arising from surface-related effects and/or presence of hydrogen traps in membrane, such as those found in the conventional permeation method. The method also offers a considerable test time reduction, with the experiment being completed in 10 h as compared to the conventional electrochemical permeation method which takes as long as 5 days.

  18. Negative ion yields in hydrogen scattering from graphite surfaces

    SciTech Connect

    Gleeson, M. A.; Koppers, W. R.; Kleyn, A. W.; Tsumori, K.

    1998-08-20

    We compare the negative ion fraction obtained for scattering of hydrogenous ions (H{sub x}{sup +}, x=1-3) from highly oriented pyrolytic graphite (HOPG), with that obtained for scattering from a polycrystalline graphite surface. In contrast to the HOPG surface, which has a negative ion yield of the order of 1-2%, the polycrystalline sample has yields of up to 30%.

  19. Molecular evolution of hydrogen peroxide degrading enzymes.

    PubMed

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

    2012-09-15

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

  20. 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.

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

    PubMed

    Zheng, Yijun; Zhu, Duming

    2016-01-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1974-01-01

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

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

    PubMed

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

    2016-02-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

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

    PubMed

    Yatsuhashi, Tomoyuki; Nakashima, Nobuaki

    2010-07-22

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

  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. PMID:20578764

  7. A molecular dynamics study on sI hydrogen hydrate.

    PubMed

    Mondal, S; Ghosh, S; Chattaraj, P K

    2013-07-01

    A molecular dynamics simulation is carried out to explore the possibility of using sI clathrate hydrate as hydrogen storage material. Metastable hydrogen hydrate structures are generated using the LAMMPS software. Different binding energies and radial distribution functions provide important insights into the behavior of the various types of hydrogen and oxygen atoms present in the system. Clathrate hydrate cages become more stable in the presence of guest molecules like hydrogen.

  8. Cesium in hydrogen negative-ion sources

    SciTech Connect

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

    2006-03-15

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

  9. Reaction of O/sup +/, CO/sup +/, and CH/sup +/ ions with atomic hydrogen

    SciTech Connect

    Federer, W.; Villinger, H.; Howorka, F.; Lindinger, W.; Tosis, P.; Bassi, D.; Ferguson, E.

    1984-06-04

    Rate coefficients for reactions of the ions O/sup +/, CO/sup +/, and CH/sup +/ with atomic hydrogen have been measured for the first time at 300 K. This provides basic data for the ion chemistry of planetary atmospheres, cometary atmospheres, and interstellar molecular clouds. The O/sup +/+H measurement supports quantal calculations of this reaction. The CO/sup +/+H reaction provides an example of partial spin nonconservation in a charge-transfer reaction occurring in a deep potential well. Reactions of the same ions with H/sub 2/ that have been measured elsewhere are also reported.

  10. Electron Transport across Magnetic Filter in Negative Hydrogen Ion Source

    NASA Astrophysics Data System (ADS)

    Fukano, Azusa; Ogasawara, Masatada

    2001-12-01

    Profiles of electron temperature and number density in a negative-ion source are investigated theoretically. Spatial dependence over the magnetic filter region is obtained using the equations of electron flux and electron heat flux that include the effect of interference of forces by the density gradient and temperature gradient. Due to the effect of the magnetic filter, temperature and density of the electron decrease from the source chamber to the extraction chamber, and the decrease depends on the magnitude of the magnetic flux. The effect of the magnetic filter on the production and destruction rates of the negative hydrogen ion is examined. The reaction rate for the dissociative attachment reaction which produces the negative hydrogen ion increases with the decrease of the electron temperature. However, the production rate per one vibrationally excited hydrogen molecule decreases with the decrease of electron density. On the other hand, the destruction probability of the negative ion by the electron detachment reaction decreases significantly by the decrease of the electron density and temperature. The magnetic filter does not enhance the production of the negative hydrogen ion, but it reduces the destruction of the negative ion because of the decrease of the electron density.

  11. 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.

  12. 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

  13. 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

  14. 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

  15. Study of the dissociation of molecular hydrogen

    NASA Technical Reports Server (NTRS)

    Vessot, R. F. C.

    1981-01-01

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

  16. Molecular hydrogen in sports medicine: new therapeutic perspectives.

    PubMed

    Ostojic, S M

    2015-04-01

    In the past 2 decades, molecular hydrogen emerged as a novel therapeutic agent, with antioxidant, anti-inflammatory and anti-apoptotic effects demonstrated in plethora of animal disease models and human studies. Beneficial effects of molecular hydrogen in clinical environment are observed especially in oxidative stress-mediated diseases, such as diabetes mellitus, brain stem infarction, rheumatoid arthritis, or neurodegenerative diseases. A number of more recent studies have reported that molecular hydrogen affects cell signal transduction and acts as an alkalizing agent, with these newly identified mechanisms of action having the potential to widen its application in clinical medicine even further. In particular, hydrogen therapy may be an effective and specific innovative treatment for exercise-induced oxidative stress and sports injury, with potential for the improvement of exercise performance. This review will summarize recent research findings regarding the clinical aspects of molecular hydrogen use, emphasizing its application in the field of sports medicine.

  17. 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.

  18. Molecular hydrogen in sports medicine: new therapeutic perspectives.

    PubMed

    Ostojic, S M

    2015-04-01

    In the past 2 decades, molecular hydrogen emerged as a novel therapeutic agent, with antioxidant, anti-inflammatory and anti-apoptotic effects demonstrated in plethora of animal disease models and human studies. Beneficial effects of molecular hydrogen in clinical environment are observed especially in oxidative stress-mediated diseases, such as diabetes mellitus, brain stem infarction, rheumatoid arthritis, or neurodegenerative diseases. A number of more recent studies have reported that molecular hydrogen affects cell signal transduction and acts as an alkalizing agent, with these newly identified mechanisms of action having the potential to widen its application in clinical medicine even further. In particular, hydrogen therapy may be an effective and specific innovative treatment for exercise-induced oxidative stress and sports injury, with potential for the improvement of exercise performance. This review will summarize recent research findings regarding the clinical aspects of molecular hydrogen use, emphasizing its application in the field of sports medicine. PMID:25525953

  19. 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... used to measure, in vivo, the hydrogen ion concentration (pH) in blood to aid in determining...

  20. 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.

  1. Vibrationally excited molecular hydrogen near Herschel 36

    SciTech Connect

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

    2014-05-10

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

  2. 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.

  3. 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)

  4. Molecular phosphorus ion source for semiconductor technology

    SciTech Connect

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

    2012-02-15

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

  5. 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.

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

    SciTech Connect

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

    2005-03-31

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

  7. Probing the hydrogen exosphere of Mars with ion cyclotron waves

    NASA Astrophysics Data System (ADS)

    Wei, H. Y.; Cowee, M. M.; Russell, C. T.

    2013-09-01

    Ion cyclotron waves are generated during the interaction between the solar wind and the Martian exosphere. When the atmospheric neutrals are ionized in the solar wind, the fresh ions are accelerated by the electric field and gyrate around the magnetic field in the solar wind, in a process called ion pick-up. As the ions gyrate, ion cyclotron waves grow from the free energy of the highly anisotropic distribution of these fresh ions, with left-handed polarization and a wave frequency near the ion's gyro-frequency. Observations of the ion cyclotron waves enable us to study the atmospheric loss due to solar wind pick-up process. At Mars, the exospheric hydrogen is picked up by the solar wind and produces proton cyclotron waves. The Mars Global Surveyor detected proton cyclotron waves which extend from the magnetosheath of Mars to over 12 Mars radii with amplitudes that vary slowly with distance. A hybrid simulation is applied to study the wave generation and evolution due to solar wind pick-up to try to understand the relation between the wave energy and pickup rate. By comparing the wave observations and the hybrid simulation results, we hope to better understand the hydrogen exosphere configuration and the loss of water from Mars.

  8. 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.

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

    SciTech Connect

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

    1994-05-01

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

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. Molecular orbital analysis of the hydrogen bonded water dimer.

    PubMed

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

    2016-02-24

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

  17. Molecular orbital analysis of the hydrogen bonded water dimer

    PubMed Central

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

    2016-01-01

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

  18. 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

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

    PubMed

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

    2011-11-01

    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. PMID:26598249

  20. 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...

  1. 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...

  2. 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...

  3. 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...

  4. 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.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2000-02-01

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

  7. 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.

  8. 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.

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

    NASA Astrophysics Data System (ADS)

    Iordanova, Snejana; Paunska, Tsvetelina

    2016-02-01

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

  10. Hydrogen recycling control by helium ion bombardment onto carbonized surfaces

    NASA Astrophysics Data System (ADS)

    Sugai, H.; Toyoda, H.; Ohshita, S.; Yoshida, S.; Sagara, A.

    1989-04-01

    A strong pumping effect was observed in a hydrogen recycling simulation experiment in a carbonized toroidal device at room temperature. The pumping effect was induced by conditioning the carbon-thin-film deposited wall with a short (~10 min) helium glow discharge. A large amount of hydrogen (~10 16cm-2) was desorbed from carbon films with helium ion bombardment at 200 eV. After conditioning, the recycling coefficient was drastically reduced from about 2 to a value close to zero. Furthermore, an advanced (multilayer) coating was developed with use of helium ion induced desorption, where a short burst of methane was admixed at regular intervals in a helium glow discharge. A fairly large wall pumping was realized by the multilayer coating when the thickness of each layer and the helium bombarding time were optimized.

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

    SciTech Connect

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

    1988-07-15

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

  12. 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.

  13. 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…

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

    PubMed

    Rajabi, Khadijeh

    2015-02-01

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

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

    PubMed

    Rajabi, Khadijeh

    2015-02-01

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

  16. 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

  17. 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.

  18. Nickel-Hydrogen and Lithium Ion Space Batteries

    NASA Technical Reports Server (NTRS)

    Reid, Robert O., II

    2004-01-01

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

  19. 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.

  20. 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.

  1. 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. PMID:25936365

  2. 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.

  3. Molecular Dynamical Study on Ion Channeling through Peptide Nanotube

    NASA Astrophysics Data System (ADS)

    Sumiya, Norihito; Igami, Daiki; Takeda, Kyozaburo

    2011-12-01

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

  4. 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.

  5. 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.

  6. Accelerator mass spectrometry of molecular ions

    NASA Astrophysics Data System (ADS)

    Golser, Robin; Gnaser, Hubert; Kutschera, Walter; Priller, Alfred; Steier, Peter; Vockenhuber, Christof; Wallner, Anton

    2005-10-01

    The use of tandem accelerators for accelerator mass spectrometry (AMS) allows to literally "analyze" molecules. When a molecular ion with mass M and charge Q is injected at the low-energy side, it is efficiently broken up into its atomic constituents during the stripping process in the terminal. At the high-energy side the positively charged atomic ions are again analyzed by their mass-to-charge ratio and by their energy in the detector (and eventually by their nuclear charge, too). We show the usefulness of the AMS method by identifying unambiguously the doubly-charged negative molecule (43Ca19F4)2- for the first time. It considerably eases the task that the total mass M = 119 is odd, so the di-anion is injected at the half-integer mass-to-charge ratio M/Q = 59.5, where no singly charged ions can interfere. The full power of AMS is needed when we try to proof the existence of di-anions with an integer M/Q, e.g. (23Na35Cl3)2-, whose stability is of interest for atomic physics theory.

  7. 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.

  8. Coupled Electron-Ion Monte Carlo calculations of atomic hydrogen

    NASA Astrophysics Data System (ADS)

    Holzmann, Markus; Pierleoni, Carlo; Ceperley, David M.

    2005-07-01

    We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This method fills the gap between high temperature electron-proton Path Integral and ground state Diffusion Monte Carlo methods. Our data exhibit more structure and higher melting temperatures of the proton crystal than Car-Parrinello Molecular Dynamics results using LDA. We further discuss the quantum motion of the protons and the zero temperature limit.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2007-05-01

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

  11. 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.

  12. 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.

  13. 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.

  14. Molecular hydrogen in the cosmic recombination epoch

    SciTech Connect

    Alizadeh, Esfandiar; Hirata, Christopher M.

    2011-10-15

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

  15. 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.

  16. 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.

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

    PubMed Central

    Yao, Yansun; Klug, Dennis D.

    2010-01-01

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

  18. 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.

  19. 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.

  20. Mechanisms of hydrogen ion neutralization in an experimentally acidified lake

    SciTech Connect

    Cook, R.B.; Kelly, C.A.; Schindler, D.W.; Turner, M.A.

    1986-01-01

    The experimental acidification of Lake 223 (Experimental Lakes Area, northwestern Ontario) with sulfuric acid in 1976-1983 allowed a detailed examination of the capacity of the lake to neutralize hydrogen ion. A whole-lake alkalinity and ion budget for Lake 223 showed that 66-81% of the added sulfuric acid was neutralized by alkalinity production in the lake. Nearly 85% of in situ alkalinity production was accounted for by net loss of sulfate through bacterial sulfate reduction, coupled with iron reduction and iron sulfide formation, in littoral sediments (60%) and in the hypolimnion (25%). Exchange of hydrogen ion for calcium and manganese in the sediments accounted for 19% of the alkalinity generated, while other cations were net sinks for alkalinity. The seasonal production of 1000 ..mu..eq liter/sup -1/ alkalinity in the anoxic hypolimnion of this soft-water lake could be attributed to bacterial sulfate reduction coupled with iron sulfide formation, ammonium production, and iron (II) production. Only the alkalinity produced from bacterial sulfate reduction coupled with iron sulfide formation remained throughout the annual cycle.

  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. Vibrational Spectroscopy on Trapped Cold Molecular Ions

    NASA Astrophysics Data System (ADS)

    Khanyile, Ncamiso B.; Brown, Kenneth R.

    2014-06-01

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

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

    PubMed

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

    2012-08-28

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

  4. 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.

  5. 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).

  6. 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.

  7. 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.

  8. Molecular dynamics simulation of the formation of sp3 hybridized bonds in hydrogenated diamondlike carbon deposition processes.

    PubMed

    Murakami, Yasuo; Horiguchi, Seishi; Hamaguchi, Satoshi

    2010-04-01

    The formation process of sp3 hybridized carbon networks (i.e., diamondlike structures) in hydrogenated diamondlike carbon (DLC) films has been studied with the use of molecular-dynamics simulations. The processes simulated in this study are injections of hydrocarbon (CH3 and CH) beams into amorphous carbon (a-C) substrates. It has been shown that diamondlike sp3 structures are formed predominantly at a subsurface level when the beam energy is relatively high, as in the "subplantation" process for hydrogen-free DLC deposition. However, for hydrogenated DLC deposition, the presence of abundant hydrogen at subsurface levels, together with thermal spikes caused by energetic ion injections, substantially enhances the formation of carbon-to-carbon sp3 bonds. Therefore, the sp3 bond formation process for hydrogenated DLC films essentially differs from that for hydrogen-free DLC films.

  9. Secondary Molecular Ion Emission In Binary Projectile-Surface Collisions

    NASA Astrophysics Data System (ADS)

    Jalowy, T.; Neugebauer, R.; Farenzena, L. S.; Collado, V. M.; Schmidt-Böcking, H.; da Silveira, E. F.; Groeneveld, K. O.

    2003-08-01

    Secondary molecular ions, emitted from a LiF target bombarded by a MeV argon beam, are analyzed by a XY-TOF detection system. This new method allows, for each emitted ion, simultaneous measurement of its time-of flight (TOF) and its impact coordinates (XY) on the detector surface, after acceleration by a homogenous electric field. Angular distributions and initial velocities for atomic (H+ , Li+, C+) and for molecular (Hn+, CmHn+) ions are determined. The analysis reveals different emission processes, among them a unexpected emission of fast molecular ions from binary collisions.

  10. Far-UV Signature of Molecular Hydrogen in Planetary Nebulae

    NASA Astrophysics Data System (ADS)

    McCandliss, S.

    Recent observations of two planetary nebulae, NGC 6720 and NGC 7293 (the Ring and Helix Nebulae), find the peak in the near-infrared quadrupole vibrational transitions of H_2 to be coincident with the bright optical structure. Vibrational states of molecular hydrogen can be populated radiatively, following absorption and subsequent re-emission of far-UV photons or by thermal processes, such as shocks. Historically, there has been disagreement about the excitation mechanism of the molecular gas in planetary nebulae, and we propose to resolve these issues through FUSE observations. The electronic transitions responsible for the far-UV cascade of H_2 cannot be excited thermally, thus the detection of the fluorescent signature with FUSE would allow us to unambiguously determine the degree to which radiative excitation is responsible for the observed infrared emission. These observations would serve two purposes, clarifying the physical processes at work in NGC 6720 and 7293 while continuing our investigation of the far-UV characteristics of molecular hydrogen and dust in a range of environments. Planetary nebulae complement our existing program to observe reflection nebulae by exploring a new range of gas densities where a much harder ultraviolet radiation field is present. This diverse set of environments allows us to constrain models of the formation and destruction of molecular hydrogen in photodissociation regions.

  11. 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

  12. Hydrogen Bonding, Hydration of Species, Ion Pairing and Clusterization in H2O-NaCl-CaCl2-CO2-NaHCO3-Na2CO3 Fluids: Molecular Dynamics Simulation of the Effects of Temperature, Pressure and Composition

    NASA Astrophysics Data System (ADS)

    Kalinichev, A. G.; Kirkpatrick, R. J.; Wang, J.

    2004-12-01

    Molecular computer simulation is an especially valuable tool to study the structural and dynamic properties of carbon-bearing aqueous fluids on the fundamental atomic time- and length- scale because these fluids are not readily studied experimentally using conventional X-ray or EXAFS methods. In this case, experimental methods can produce ambiguous results, because the carbon and oxygen atoms of the solute species are not easily distinguishable from the oxygen atoms of solvent water. Systematic molecular dynamics (MD) computer simulation studies of several fluid compositions - H2O-CO2, H2O-CO2-NaCl, H2O-NaHCO3, and H2O-Na2CO3 - were performed to study the effects of temperature, pressure (fluid density) and concentration on the structural, energetic, spectroscopic and dynamic properties of these solutions characterized on the atomic scale via the statistical parameters of individual hydrogen bonds and H-bonding networks, local hydration structures of dissolved species, and ion pair formation. Similar molecular-level characteristics of pure water and H2O-NaCl and H2O-CaCl2 solutions are calculated and used for comparison with the properties of carbon-bearing fluids. H2O-rich and CO2-rich compositions of the ternary H2O-CO2-NaCl system demonstrate strikingly different structural and dynamic behavior at about the same average density. In dense CO2-rich fluids, dissolved H2O molecules exhibit a high degree of hydrogen bonding and form relatively stable H-bonded clusters structurally similar to those observed in supercritical water at a much lower density. In contrast, CO2 molecules dissolved in water-rich fluids occur in clathrate-like cages formed by surrounding H-bonded water molecules. The hydration shells of carbonate and bicarbonate ions both contain approximately 10 water molecules, but the water structure around the carbonate ion is much more pronounced due to the higher anion charge. This also leads to the formation of very stable ion pairs and larger ionic

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

    PubMed

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

    2014-08-01

    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.

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

    SciTech Connect

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

    2014-08-15

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

  15. 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.

  16. 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.

  17. Volume Production of Negative Hydrogen and Deuterium Ions in aReflex-Type Ion Source

    SciTech Connect

    Jimbo, K.; Ehlers, K.W.; Leung, K.N.; Pyle, R.V.

    1986-01-01

    The extraction of negative and positive hydrogen and deuterium ions from a reflex-type negative ion source has been investigated. Extracted positive and negative ion currents were measured as functions of the gas flow rate, the axial magnetic field, and the bias potential of the cylindrical wall of the arc-chamber. By biasing the cylindrical wall several volts negative relative to the anode, a maximum H{sup -} current of 9.7 mA(J{sup -} {approx_equal} 100 mA/cm{sup 2}) and D{sup -} current of 4.1 mA (J{sup -} {approx_equal} 42 mA/cm{sup 2})were obtained in steady state operation. This result shows a factor of two improvement over previous data. The total impurity negative ion content was less than 1%. When the source was arranged for positive ion extraction, a high proton ratio (90%) was observed. The extracted negative ion current was approximately as large as the positive ion current.

  18. Rotational relaxation of molecular ions in a buffer gas

    NASA Astrophysics Data System (ADS)

    Pérez-Ríos, Jesús; Robicheaux, F.

    2016-09-01

    The scattering properties regarding the rotational degrees of freedom of a molecular ion in the presence of a buffer gas of helium are investigated. This study is undertaken within the framework of the infinite-order sudden approximation for rotational transitions, which is shown to be applicable to a large variety of molecular ions in a buffer gas of helium at fairly low temperatures. The results derived from the present approach have potential applications in cold chemistry and molecular quantum logic spectroscopy.

  19. Molecular dynamics simulations of hydrogen diffusion in aluminum

    DOE PAGES

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

    2016-03-23

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

  20. 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.

  1. 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.

  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. Evaluation of an Accelerated ELDRS Test Using Molecular Hydrogen

    NASA Technical Reports Server (NTRS)

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

    2011-01-01

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

  4. 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.

  5. 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.

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

    PubMed Central

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

    1962-01-01

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

  7. 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.

  8. 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.

  9. 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.

  10. 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.

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

    PubMed

    Ohta, Shigeo

    2011-01-01

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

  12. 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.

  13. 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).

  14. 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

  15. Accelerated high-resolution differential ion mobility separations using hydrogen.

    PubMed

    Shvartsburg, Alexandre A; Smith, Richard D

    2011-12-01

    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 poorly compatible with online liquid-phase separations. Here, we report FAIMS employing hydrogen, specifically in mixtures with N(2) containing up to 90% H(2). 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 H(2) fractions above ~50%. Higher resolution can be exchanged for acceleration of the analyses by up to ~4 times. 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 H(2) should consistently improve resolution for all analytes.

  16. 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.

  17. 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.

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

    SciTech Connect

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

    2012-01-01

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

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

    PubMed

    Chen, Yinshan; Zhang, Wei; Yu, Lian

    2016-08-18

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

  20. THE ROLE OF THE ACTIVITY COEFFICIENT OF THE HYDROGEN ION IN THE HYDROLYSIS OF GELATIN.

    PubMed

    Northrop, J H

    1921-07-20

    1. The hydrolysis of gelatin at a constant hydrogen ion concentration follows the course of a monomolecular reaction for about one-third of the reaction. 2. If the hydrogen ion concentration is not kept constant the amount of hydrolysis in certain ranges of acidity is proportional to the square root of the time (Schütz's rule). 3. The velocity of hydrolysis in strongly acid solution (pH less than 2.0) is directly proportional to the hydrogen ion concentration as determined by the hydrogen electrode i.e., the "activity;" it is not proportional to the hydrogen ion concentration as determined by the conductivity ratio. 4. The addition of neutral salts increases the velocity of hydrolysis and the hydrogen ion concentration (as determined by the hydrogen electrode) to approximately the same extent. 5. The velocity in strongly alkaline solutions (pH greater than 10) is directly proportional to the hydroxyl ion concentration. 6. Between pH 2.0 and pH 10.0 the rate of hydrolysis is approximately constant and very much greater than would be calculated from the hydrogen and hydroxyl ion concentration. This may be roughly accounted for by the assumption that the uncombined gelatin hydrolyzes much more rapidly than the gelatin salt.

  1. Sodium ion-dependent hydrogen production in Acidaminococcus fermentans.

    PubMed

    Härtel, U; Buckel, W

    1996-11-01

    Acidaminococcus fermentans is able to ferment glutamate to ammonia, CO2, acetate, butyrate, and H2. The molecular hydrogen (approximately 10 kPa; E' = -385 mV) stems from NADH generated in the 3-hydroxybutyryl-CoA dehydrogenase reaction (E degrees ' = -240 mV) of the hydroxyglutarate pathway. In contrast to growing cells, which require at least 5 mM Na+, a Na+-dependence of the H2-formation was observed with washed cells. Whereas the optimal glutamate fermentation rate was achieved already at 1 mM Na+, H2 formation commenced only at > 10 mM Na+ and reached maximum rates at 100 mM Na+. The acetate/butyrate ratio thereby increased from 2.0 at 1 mM Na+ to 3.0 at 100 mM Na+. A hydrogenase and an NADH dehydrogenase, both of which were detected in membrane fractions, are components of a model in which electrons, generated by NADH oxidation inside of the cytoplasmic membrane, reduce protons outside of the cytoplasmic membrane. The entire process can be driven by decarboxylation of glutaconyl-CoA, which consumes the protons released by NADH oxidation inside the cell. Hydrogen production commences exactly at those Na+ concentrations at which the electrogenic H+/Na+-antiporter glutaconyl-CoA decarboxylase is converted into a Na+/Na+ exchanger.

  2. Dynamics of Molecular Hydrogen in Hypersaline Microbial Mars

    NASA Technical Reports Server (NTRS)

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

    2000-01-01

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

  3. 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

  4. 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.

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

    PubMed

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

    2012-02-01

    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(-)) in a direction perpendicular to the magnetic field. The measured H(-) current density was about 1 mA∕cm(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.

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

    PubMed

    O'Neal, Kristi L; Weber, Stephen G

    2009-01-01

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

  7. THE SIGNIFICANCE OF THE HYDROGEN ION CONCENTRATION FOR THE DIGESTION OF PROTEINS BY PEPSIN.

    PubMed

    Northrop, J H

    1920-11-20

    depress the ionization of the protein salt by increasing the concentration of the common anion. The hydrogen ion concentration is, therefore, no longer an indicator of the amount of ionized protein present, since this quantity is now determined by the anion concentration. Hence on the acid side of the optimum the addition of the same concentration of anion should have the same influence on the rate of digestion irrespective of whether it is combined with hydrogen or some other ion (provided, of course, that there is no other secondary effect of the other ion). The proposed mechanism is very similar to that suggested by Stieglitz and his coworkers for the hydrolysis of the imido esters. Pekelharing and Ringer have shown that pure pepsin in acid solution is always negatively charged; i.e., it is an anion. The experiments described above show further that it behaves just as would be expected of any anion in the presence of a salt containing the protein ion as the cation and as has been shown by Loeb to be the case with inorganic anions. Nothing has been said in regard to the quantitative agreement between the increasing amounts of ionized protein found in the solution (as shown by the conductivity values) and the amount predicted by the hydrolysis theory of the formation of salts of weak bases and strong acids. There is little doubt that the values are in qualitative agreement with such a theory. In order to make a quantitative comparison, however, it would be necessary to know the ionization constant of the protein and of the protein salt and also the number of hydroxyl (or amino) groups in the protein molecule as well as the molecular weight of the protein. Since these values are not known with any degree of certainty there appears to be no value at present in attempting to apply the hydrolysis equations to the data obtained. It it clear that the hypothesis as outlined above for the hydrolysis of proteins by pepsin cannot be extended directly to enzymes in general, since

  8. 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.

  9. 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

  10. 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).

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  12. 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).

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  14. Targeting molecular hydrogen to mitochondria: barriers and gateways.

    PubMed

    Ostojic, Sergej M

    2015-04-01

    Although the administration of molecular hydrogen (H2, dihydrogen) has been recognized as an effective innovative therapeutic procedure in biomedicine, H2 cellular kinetics and utilization seems to be less understood. In particular, mitochondrial barriers might impact on H2 use in mitochondria-related diseases and conditions. Double-membrane organization of mitochondria and large membrane potential are important elements of mitochondrial stability that control the transport of the molecule into and out of the organelle. In this perspective paper, we advanced possible obstacles and advantages for H2 delivery to mitochondria.

  15. Phenomenological treatments of cross-sections for proton and hydrogen impact below 1 keV on molecular nitrogen

    NASA Technical Reports Server (NTRS)

    Porter, H. S.; Green, A. E. S.; Szydlik, P. P.

    1975-01-01

    An analytic independent-particle model is used to construct static potentials to describe the interaction of hydrogen-like ions with atoms and molecules. Parameters of the ion-atom potential are determined from ab initio total energy minimization procedure. The elastic scattering of He(+) from Ne and Ar is investigated as a test case and comparison is made with experiment. The model is then used in conjunction with low energy H(+)-N2 experimental data to construct differential and total cross-sections for the scattering of protons and hydrogen in the energy range of 10 eV to 1 keV from molecular nitrogen. Analytic forms are used to parametrize these cross-sections to facilitate their use in the calculation of energy deposition by protons and hydrogen atoms in atmospheric gases.

  16. 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.

  17. Targeting molecular hydrogen to mitochondria: barriers and gateways.

    PubMed

    Ostojic, Sergej M

    2015-04-01

    Although the administration of molecular hydrogen (H2, dihydrogen) has been recognized as an effective innovative therapeutic procedure in biomedicine, H2 cellular kinetics and utilization seems to be less understood. In particular, mitochondrial barriers might impact on H2 use in mitochondria-related diseases and conditions. Double-membrane organization of mitochondria and large membrane potential are important elements of mitochondrial stability that control the transport of the molecule into and out of the organelle. In this perspective paper, we advanced possible obstacles and advantages for H2 delivery to mitochondria. PMID:25720951

  18. 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.

  19. A novel method to determine the diffusion coefficient of hydrogen ion in ruthenium oxide films

    NASA Astrophysics Data System (ADS)

    Yu, George T.; Yen, S. K.

    2002-10-01

    Hydrogen ion diffusion in ruthenium oxide film is of significant interest because of its importance in capacitor, sensor and catalyst applications. In this study, a method based on potential-pH response measurement was used to determine hydrogen ion diffusion in ruthenium oxide films. The drift in the potential-pH response is believed to be due to the hydrated layer, which affects hydrogen ion diffusion onto the oxide film of the pH sensor. Hydrogen ion diffusion coefficient of ruthenium oxide films obtained from this method was 6×10 -14 cm2/ s. The unique feature of the potential-pH response method is its relatively simple experimental procedure, which eliminates complications arising from surface related effects and/or presence of hydrogen traps in membrane such as those found in the conventional permeation method.

  20. 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

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

  2. Investigating Molecular Hydrogen in Active Regions with IRIS

    NASA Astrophysics Data System (ADS)

    Jaeggli, Sarah A.; Saar, Steven H.; Daw, Adrian N.; Innes, Davina

    2014-06-01

    Molecular hydrogen should be the most abundant molecular species in sunspots, but recent observations with IRIS show that its florescent signature is absent from above the sunspot umbra, but appears brightly during flares. In this poster we continue the analysis of FUV observations of H2 in active regions, examining the correlation between the intensity of the H2 lines and the lines of C II and Si IV which are responsible for their excitation. We particularly focus on differentiating places where H2 is abundant, holes in the chromospheric opacity where FUV photons can enter more deeply into the solar atmosphere, and places where the FUV radiation field is intense, as in flares.

  3. 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

  4. Molecular-dynamics simulation of hydrogen diffusion in palladium

    NASA Astrophysics Data System (ADS)

    Li, Yinggang; Wahnström, Göran

    1992-12-01

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

  5. 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.

  6. Improvement in both giant magnetoresistance and exchange bias through hydrogen ion irradiation at low energy

    SciTech Connect

    Shim, Jaechul; Han, Yoonsung; Lee, Jinwon; Hong, Jongill

    2008-09-01

    Irradiation of IrMn-based spin valves with 550 eV hydrogen ions increased their giant magnetoresistance and exchange bias by 20% and 60%, respectively. This significant enhancement stems from the strong (111) texture and small mosaic spread of the IrMn antiferromagnet that resulted from the microstructural reconstruction caused by the energy transfer during the bombardment by hydrogen ions, as well as by the narrow dispersion in the exchange bias. Irradiation with the hydrogen ion at low energy can improve the properties of spin valves without resulting in undue degradation in the performance or the microstructure.

  7. New molecular ions in spectra of comet P/Halley

    NASA Technical Reports Server (NTRS)

    Wyckoff, S.; Wehinger, P. A.; Spinrad, Hyron; Belton, M. J. S.

    1986-01-01

    Spectroscopic observations (4000 to 7000 A) were obtained of comet P/Halley near the time of the spacecraft encounters in March 1986. Molecular ion emission features were observed in the long-slit CCD spectra. Additional spectroscopic observations obtained in April 1986 confirm the presence of many new ion features in the plasma tail. It is proposed that CO2(+) be identified with the new features in the 4000 to 4350 A region. The other unidentified ion features may be attributable to a single ion species.

  8. 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. PMID:27451157

  9. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  11. 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

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

    PubMed

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

    2016-05-01

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

  13. Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Panek, Paweł; Biczysko, Malgorzata; Latajka, Zdzisław

    2011-09-01

    Infrared spectra of ammonia-hydrogen chloride and hydrogen bromide were obtained from Car-Parrinello Molecular Dynamics simulations. Proton distribution and proton transfer free energy along hydrogen bond together with hydrogen bond angle distribution during the simulations have been calculated. VPT2 and VSCF anharmonic vibrational frequencies have been also computed at DFT (BLYP) and post-Hartree-Fock (MP2) levels. Hydrogen bond properties obtained from MD simulations show good agreement with previously reported static results. In the absence of experimental gas phase infrared spectra, reported results shed further light on the spectroscopic properties of ammonia-hydrogen halides molecular complexes.

  14. 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.

  15. 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.

  16. 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.

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

    PubMed Central

    Duchstein, Patrick; Milek, Theodor; Zahn, Dirk

    2015-01-01

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

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

    PubMed

    Duchstein, Patrick; Milek, Theodor; Zahn, Dirk

    2015-01-01

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

  19. 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

  20. 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.

  1. 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.

  2. Thwarting Crystallization through Hydrogen Bonding in Triazine Molecular Glasses

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  3. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  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. PMID:24593425

  6. Molecular structure and mechanisms of action of cyclic and linear ion transport antibiotics.

    PubMed

    Duax, W L; Griffin, J F; Langs, D A; Smith, G D; Grochulski, P; Pletnev, V; Ivanov, V

    1996-01-01

    Ionophores are antibiotics that induce ion transport across natural and artificial membranes. The specific function of a given ionophore depends upon its selectivity and the kinetics of ion capture, transport, and release. Systematic studies of complexed and uncomplexed forms of linear and cyclic ionophores provide insight into molecular mechanisms of ion capture and release and the basis for ion selectivity. The cyclic dodecadepsipeptide valinomycin, cyclo[(-L-Val-D-Hyi-D-Val-L-Lac)3-], transports potassium ions across cellular membrane bilayers selectively. The x-ray crystallographic and nmr spectroscopic data concerning the structures of Na+, K+, and Ba+2 complexes are consistent and provide a rationale for the K+ selectivity of valinomycin. Three significantly different conformations of valinomycin are observed in anhydrous crystals, in hydrated crystals grown from dimethylsulfoxide, and in crystals grown from dioxane. Each of these conformations suggests a different mechanism of ion capture. One of the observed conformations has an elliptical structure stabilized by four 4<--1 intramolecular hydrogen bonds and two 5<--1 hydrogen bonds. Ion capture could be readily achieved by disruption of the 5<--1 hydrogen bonds to permit coordination to a potassium ion entering the cavity. The conformation found in crystals obtained from dimethyl sulfoxide is an open flower shape having three petals and three 4<--1 hydrogen bonds. Complexation could proceed by a closing up of the three petals of the flower around the desolvating ion. In the third form, water molecules reside in the central cavity of a bracelet structure having six 4<--1 hydrogen bonds. Two of these bracelets stack over one another with their valine-rich faces surrounding a dioxane molecule. The stacked molecules form a channel approximately 20 A in length, suggesting that under certain circumstances valinomycin might function as a channel. A series of analogues of valinomycin differing in ring composition

  7. Helix bending in alamethicin: molecular dynamics simulations and amide hydrogen exchange in methanol.

    PubMed Central

    Gibbs, N; Sessions, R B; Williams, P B; Dempsey, C E

    1997-01-01

    Molecular dynamics simulations of alamethicin in methanol were carried out with either a regular alpha-helical conformation or the x-ray crystal structure as starting structures. The structures rapidly converged to a well-defined hydrogen-bonding pattern with mixed alpha-helical and 3(10)-helical hydrogen bonds, consistent with NMR structural characterization, and did not unfold throughout the 1-ns simulation, despite some sizable backbone fluctuations involving reversible breaking of helical hydrogen bonds. Bending of the helical structure around residues Aib10-Aib13 was associated with reversible flips of the peptide bonds involving G11 (Aib10-G11 or G11-L12 peptide bonds), yielding discrete structural states in which the Aib10 carbonyl or (rarely) the G11 carbonyl was oriented away from the peptide helix. These peptide bond reversals could be accommodated without greatly perturbing the adjacent helical structure, and intramolecular hydrogen bonding was generally maintained in bent states through the formation of new (non-alpha or 3[10]) hydrogen bonds with good geometries: G11 NH-V9 CO (inverse gamma turn), Aib13 NH-Aib8 CO (pi-helix) and, rarely, L12 NH- Q7 NH (pi-helix). These observations may reconcile potentially conflicting NMR structural information for alamethicin in methanol, in which evidence for conformational flexibility in the peptide sequence before P14 (G11-Aib13) contrasts with the stability of backbone amide NH groups to exchange with solvent. Similar reversible reorientation of the Thr11-Gly12 peptide bond of melittin is also observed in dynamics simulations in methanol (R. B. Sessions, N. Gibbs, and C. E. Dempsey, submitted). This phenomenon may have some role in the orientation of the peptide carbonyl in solvating the channel lumen in membrane ion channel states of these peptides. Images FIGURE 1 FIGURE 2 PMID:9168025

  8. Hydrogen removal from e-beam deposited alumina thin films by oxygen ion beam

    SciTech Connect

    Das, Arijeet Mukharjee, C. Rajiv, K. Bose, Aniruddha Singh, S. D. Rai, S. K.; Ganguli, Tapas; Joshi, S. C.; Deb, S. K.; Phase, D. M.

    2014-04-24

    Hydrogen interstitials and oxygen vacancies defects create energy levels in the band gap of alumina. This limits the application of alumina as a high-k dielectric. A low thermal budget method for removal of hydrogen from alumina is discussed. It is shown that bombardment of alumina films with low energy oxygen ion beam during electron beam evaporation deposition decreases the hydrogen concentration in the film significantly.

  9. Molecular Dynamics Simulations of Temperature Equilibration in Dense Hydrogen

    SciTech Connect

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

    2008-02-14

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

  10. 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.

  11. 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.

  12. 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 !}.

  13. Optical Pulse-Shaping for Internal Cooling of Molecular Ions

    NASA Astrophysics Data System (ADS)

    Lien, Chien-Yu; Williams, Scott R.; Odom, Brian

    2011-06-01

    We propose a scheme to use pulse-shaped femtosecond lasers to optically cool the internal degrees of freedom of molecular ions. Since this approach relies on cooling rotational and vibrational quanta by exciting an electronic transition, it is most straightforward for molecular ions with diagonal Frank-Condon-Factors. The scheme has the advantage of requiring only tens of microseconds to reach equilibrium without blackbody radiation to redistribute the population. For AlH+, a candidate species, a rate equation simulation shows equilibrium is achieved in 15 μs.

  14. Ion and laser microprobes applied to the measurement of corrosion produced hydrogen on a microscopic scale.

    NASA Technical Reports Server (NTRS)

    Gray, H. R.

    1972-01-01

    Use of an ion microprobe and a laser microprobe to measure concentrations of corrosion-produced hydrogen on a microscopic scale. Hydrogen concentrations of several thousand ppm were measured by both analytical techniques below corroded and fracture surfaces of hot salt stress corroded titanium alloy specimens. This extremely high concentration compares with only about 100 ppm hydrogen determined by standard vacuum fusion chemical analyses of bulk samples. Both the ion and laser microprobes were used to measure hydrogen concentration profiles in stepped intervals to substantial depths below the original corroded and fracture surfaces. For the ion microprobe, the area of local analysis was 22 microns in diameter and for the laser microprobe, the area of local analysis was about 300 microns in diameter. The segregation of hydrogen below fracture surfaces supports a previously proposed theory that corrosion-produced hydrogen is responsible for hot salt stress corrosion embrittlement and cracking of titanium alloys. These advanced analytical techniques suggest great potential for many areas of stress corrosion and hydrogen embrittlement research, quality control, and field inspection of corrosion problems. For example, it appears possible that a contour map of hydrogen distribution at notch roots and crack tips could be quantitatively determined. Such information would be useful in substantiating current theories of stress corrosion and hydrogen embrittlement.

  15. 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.

  16. 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.

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

    PubMed

    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

  18. 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

  19. Eumelanin-driven production of molecular hydrogen: A novel element of skin defense?

    PubMed

    Ostojic, Sergej M

    2015-08-01

    Molecular hydrogen (H2, dihydrogen) has been recognized as a unique cell protectant. Dihydrogen protects tissues against oxidative injuries by selectively reducing reactive oxygen species (ROS). It seems that melanin, natural pigment of skin and hair, might produce endogenous hydrogen. The protective role of skin melanin (eumelanin) could be due to its capacity for molecular hydrogen production. An effective pooling of dihydrogen by eumelanin should be considered as a novel element of skin defense system against oxidative stress-related disorders.

  20. Eumelanin-driven production of molecular hydrogen: A novel element of skin defense?

    PubMed

    Ostojic, Sergej M

    2015-08-01

    Molecular hydrogen (H2, dihydrogen) has been recognized as a unique cell protectant. Dihydrogen protects tissues against oxidative injuries by selectively reducing reactive oxygen species (ROS). It seems that melanin, natural pigment of skin and hair, might produce endogenous hydrogen. The protective role of skin melanin (eumelanin) could be due to its capacity for molecular hydrogen production. An effective pooling of dihydrogen by eumelanin should be considered as a novel element of skin defense system against oxidative stress-related disorders. PMID:25920542

  1. 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.

  2. Effect of irradiation by argon ions on hydrogen transport through the surface oxide layer of zirconium

    NASA Astrophysics Data System (ADS)

    Evsin, A. E.; Begrambekov, L. B.; Gumarov, A. I.; Kashapov, N. F.; Luchkin, A. G.; Vakhitov, I. R.; Yanilkin, I. V.; Tagirov, L. R.

    2016-09-01

    Effect of zirconium irradiation by 1 keV Ar+ ions on hydrogen transport through the surface oxide layer is studied. It is shown that deuterium trapping under subsequent irradiation of the Ar-treated sample by deuterium atoms of thermal energies in D2 + 30at.% O2 gas mixture is 2 times less than trapping in the untreated sample. Besides, irradiation of the untreated sample by D-atoms provokes desorption of ≈25% of hydrogen contained therein, whereas hydrogen desorption from the ion-treated zirconium surface does not occur. It is proposed that oxygen depletion of the surface oxide layer, caused by ion bombardment, is a reason of mitigation of the hydrogen transport through this layer in both directions.

  3. 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.

  4. The energetic and wave function properties of atomic, molecular, and solid state systems: Hydrogen ion and the lithium, neon, and phosphorus atoms; Boron trifluoride-ammonia molecular complex and methyl derivatives; Vanadium, chromium, and manganese ions and neutral manganese transition metal impurities in silicon

    NASA Astrophysics Data System (ADS)

    Pink, Roger H.

    The variational Hartree-Fock-Roothaan (HF) method with correlation corrections introduced through Many Body Perturbation Theory (MBPT) and the variational Density Functional Theory (DFT) have been investigated for atomic systems to provide insights into the strengths and weaknesses of each variational approach to solving the multicenter many-electron Hamiltonian. The HF+MBPT method, having been found to be more reliable and physically relevant from the atomic investigations, is used to investigate the electronic structures and associated properties of the BF3˙NH3 molecular complex, and through cluster methods, the most likely locations of the transitional metal impurities V2+, Cr+, Mn2+ and Mn 0 in Silicon. Atomic systems are ideal for studying the effectiveness of different modern variational techniques such as HF+MBPT and DFT because of the depth of earlier investigations by rigorous techniques such as the Linked Cluster Many Body Perturbation Theory (LCMBPT). An in-depth comparison of the calculated energetic and magnetic hyperfine properties of carefully selected atomic systems with earlier calculated LCMBPT results and experiment will be presented. It will be shown that through varying the types of gaussians included in the basis sets used for these variational calculations one can illustrate the inherent assumptions and difficulties of the respective theories. These results coupled with a fundamental understanding of the respective theories leads to the conclusion that for a detailed quantitative investigation the HF+MBPT method is more physically intuitive and accurate, though not without its own deficiencies that should be addressed in the future. The BF3˙NH3 molecular complex, along with its methyl derivatives BF3˙NHx(CH3) 3-x (x=0,1,2) is investigated and relative covalency and instantaneous van der Waals contributions to the complexation bond are presented. The accuracy of the calculated results are tested by comparison of the calculated 19F* nuclear

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. JET-POWERED MOLECULAR HYDROGEN EMISSION FROM RADIO GALAXIES

    SciTech Connect

    Ogle, Patrick; Guillard, Pierre; Boulanger, Francois; Nesvadba, Nicole; Evans, Daniel A.; Antonucci, Robert; Appleton, P. N.; Leipski, Christian

    2010-12-01

    H{sub 2} pure-rotational emission lines are detected from warm (100-1500 K) molecular gas in 17/55 (31% of) radio galaxies at redshift z < 0.22 observed with the Spitzer IR Spectrograph. The summed H{sub 2} 0-0 S(0)-S(3) line luminosities are L(H{sub 2}) = 7 x 10{sup 38}-2 x 10{sup 42} erg s{sup -1}, yielding warm H{sub 2} masses up to 2 x 10{sup 10} M{sub sun}. These radio galaxies, of both FR radio morphological types, help to firmly establish the new class of radio-selected molecular hydrogen emission galaxies (radio MOHEGs). MOHEGs have extremely large H{sub 2} to 7.7 {mu}m polycyclic aromatic hydrocarbon (PAH) emission ratios: L(H{sub 2})/L(PAH7.7) = 0.04-4, up to a factor 300 greater than the median value for normal star-forming galaxies. In spite of large H{sub 2} masses, MOHEGs appear to be inefficient at forming stars, perhaps because the molecular gas is kinematically unsettled and turbulent. Low-luminosity mid-IR continuum emission together with low-ionization emission line spectra indicates low-luminosity active galactic nuclei (AGNs) in all but three radio MOHEGs. The AGN X-ray emission measured with Chandra is not luminous enough to power the H{sub 2} emission from MOHEGs. Nearly all radio MOHEGs belong to clusters or close pairs, including four cool-core clusters (Perseus, Hydra, A2052, and A2199). We suggest that the H{sub 2} in radio MOHEGs is delivered in galaxy collisions or cooling flows, then heated by radio-jet feedback in the form of kinetic energy dissipation by shocks or cosmic rays.

  10. 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.

  11. Energy-loss and straggling of hydrogen and helium ions in selenium

    NASA Astrophysics Data System (ADS)

    Conradie, J.; Lombaard, J.; Friedland, E.

    1983-01-01

    Using a transmission technique, the energy-loss and straggling of protons, deuterons and helium ions in Se were measured in the energy range between 0.3 and 2.5 MeV. The experimental stopping powers of the various ions are the same as the semiempirical values of Andersen and Ziegler, except in the vicinity of the stopping power maximum. The reduced straggling for the helium and hydrogen ions is energy independent above 0.25 MeV/amu with the helium values the same as predicted by Bohr but the hydrogen values are somewhat lower.

  12. 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

  13. 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.

  14. Energy-loss and straggling of hydrogen and helium ions in silver

    NASA Astrophysics Data System (ADS)

    Lombaard, J.; Conradie, J.; Friedland, E.

    1983-10-01

    Energy-loss and straggling of protons, deuterons and 4He ions in silver were measured in the energy range between 0.14 MeV and 2.6 MeV. For energies between 0.25 and 0.60 MeV/amu the stopping powers of the hydrogen ions in silver are up to 10% lower than the semi-empirical values of Andersen and Ziegler. Better agreement is obtained with the shell-correction fit for energies above 0.6 MeV/amu. In the case of the helium ions the measured values are between 8% to 13% lower than the semi-empirical values of Ziegler. The reduced straggling for the 4He and hydrogen ions is energy independent above 0.3 MeV/amu with the He values the same as predicted by the Bohr estimate but the hydrogen values are about 15% lower.

  15. In situ spectroscopic ellipsometry studies of hydrogen ion bombardment of crystalline silicon

    SciTech Connect

    Hu, Y.Z.; Li, M.; Conrad, K.; Andres, J.W.; Irene, E.A.; Denker, M.; Ray, M.; McGuire, G.

    1992-05-01

    Hydrogen-bombardment induced damage in single crystal silicon as a function of the substrate temperature, ion energy, and ion dose was studied using in situ spectroscopic ellipsometry over the photon energy range 2.0-5.5 eV under high vacuum conditions. The incident hydrogen ion energies were 300 and 1000 eV, and the doses were 10{sup 15}-10{sup 18} ions/cm{sup 2}. In situ spectroscopic ellipsometry results showed that the damage layer thicknesses for the samples bombarded at elevated temperatures are smaller than for samples bombarded at room temperature and subsequently annealed at the same elevated temperature. The diffusion coefficient for hydrogen in silicon of 6 x 10{sup {minus}15} cm{sup {minus}2}/s was obtained from the in situ spectroscopic ellipsometry data. 40 refs., 11 figs., 1 tab.

  16. Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water.

    PubMed

    Mehandzhiyski, Aleksandar Y; Riccardi, Enrico; van Erp, Titus S; Trinh, Thuat T; Grimes, Brian A

    2015-08-20

    The interaction between a carboxylate anion (deprotonated propanoic acid) and the divalent Mg(2+), Ca(2+), Sr(2+), Ba(2+) metal ions is studied via ab initio molecular dynamics. The main focus of the study is the selectivity of the carboxylate-metal ion interaction in aqueous solution. The interaction is modeled by explicitly accounting for the solvent molecules on a DFT level. The hydration energies of the metal ions along with their diffusion and mobility coefficients are determined and a trend correlated with their ionic radius is found. Subsequently, a series of 16 constrained molecular dynamics simulations for every ion is performed, and the interaction free energy is obtained from thermodynamic integration of the forces between the metal ion and the carboxylate ion. The results indicate that the magnesium ion interacts most strongly with the carboxylate, followed by calcium, strontium, and barium. Because the interaction free energy is not enough to explain the selectivity of the reaction observed experimentally, more detailed analysis is performed on the simulation trajectories to understand the steric changes in the reaction complex during dissociation. The solvent dynamics appear to play an important role during the dissociation of the complex and also in the observed selectivity behavior of the divalent ions.

  17. Roles of molecular hydrogen and a hydrogen donor solvent in the cracking of moal model compounds with dispersed catalysts

    SciTech Connect

    Suzuki, Toshimitsu; Ikenaga, Na-oki; Sakota, Takahiro

    1994-12-31

    It is of great importance to evaluate quantitative hydrogen transfer process by using coal model compounds with a hydrogen-donor solvent. Cronauer el al. showed that in the cracking of benzyl phenyl ether the hydrogen required to stabilize free radicals comes from a donor solvent or intramolecular rearrangement and not from gaseous hydrogen in the absence of a catalyst. Korobkov et al. and Schlosberg et al. showed that the thermolysis of benzyl phenyl ether and dibenzyl ether were accomplished by intramolecular rearrangements. Yokokawa et al. reported that tetralin retarded the catalyzed hydrocracking of coal model compounds containing C-C and C-O bonds. However, few studies dealt with quantitative discussion in the hydrogen transfer process from a hydrogen-donor solvent or molecular hydrogen to free radicals derived from a model compound except a series of studies by Nicole and co-workers. On the other hand, it is well known that the amount of naphthalene produced from tetralin decreases after the liquefaction of coal in tetralin with catalyst as compared to the liquefaction in the absence of catalysts. To account for this, two mechanisms are proposed. One is that the catalyst hydrogenates naphthalene produced from tetralin, and the other is that the catalyst promotes the direct hydrogen transfer from molecular hydrogen to free radicals. The purpose of this work is to elucidate the role of catalyst and tetralin by means of the quantitative treatment of the hydrogen transfer reaction stabilizing thermally decomposed free radicals. Cracking of benzyl phenyl ether (BPE), dibenzyl ether (DBE), 1,2-diphenylethane, and 1,3-diphenylpropane was studied in tetralin in the presence of highly disposed catalyst.

  18. Candidate molecular ions for an electron electric dipole moment experiment

    SciTech Connect

    Meyer, Edmund R.; Bohn, John L.; Deskevich, Michael P.

    2006-06-15

    This paper is a theoretical work in support of a newly proposed experiment [R. Stutz and E. Cornell, Bull. Am. Soc. Phys. 89, 76 (2004)] that promises greater sensitivity to measurements of the electron's electric dipole moment (EDM) based on the trapping of molecular ions. Such an experiment requires the choice of a suitable molecule that is both experimentally feasible and possesses an expectation of a reasonable EDM signal. We find that the molecular ions PtH{sup +} and HfH{sup +} are both suitable candidates in their low-lying {sup 3}{delta} states. In particular, we anticipate that the effective electric fields generated inside these molecules are approximately 73 and -17 GV/cm, respectively. As a byproduct of this discussion, we also explain how to make estimates of the size of the effective electric field acting in a molecule, using commercially available nonrelativistic molecular structure software.

  19. Polymerization of tobacco mosaic virus protein without and with hydrogen ion binding.

    PubMed

    Shalaby, R A; Lauffer, M A

    1983-05-01

    When tobacco mosaic virus (TMV) protein is polymerized at pH values above 7 in unbuffered solutions, either by raising temperature at constant ionic strength or by increasing ionic strength at constant temperature, a 20 S component is formed having bound only the very small amount of H+ ion supplied by the unpolymerized protein. When hydrogen ion is added by titration during polymerization so as to keep pH constant, as would occur automatically if a buffer were present, a 20 S component is formed with one H+ ion bound each for half of the subunits. Thus, a 20 S form with and a 20 S form without bound H+ ion exist. Furthermore, the 20 S form without bound H+ ion binds H+ ion when supplied by titration to produce a 20 S form with the same amount of bound H+ ion as when H+ ion is supplied during the polymerization.

  20. 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.

  1. Hydrogen abstraction in the neutral molecular cluster of benzophenone and hydrogen donors formed in a supersonic free jet expansion

    SciTech Connect

    Matsushita, Yoshihisa; Kajii, Yoshizumi; Obi, Kinichi

    1992-08-06

    This paper discusses how benzophenone undergoes photoreduction to form benzophenone ketyl radical by an intracellular reaction in the benzophenone 1,4-cyclohexadiene mixed expansion in a supersonic free jet expansion. No ketyl radical fluorescence is observed when triethylamine, 2-propanol, or ethanol is the hydrogen donor; thus the normal molecular cluster activity depends on the nature of the hydrogen donor. 36 refs., 5 figs.

  2. Modelling the ion source for ITER NBI: from the generation of negative hydrogen ions to their extraction

    NASA Astrophysics Data System (ADS)

    Wünderlich, D.; Mochalskyy, S.; Fantz, U.; Franzen, P.; the NNBI-Team

    2014-02-01

    The neutral beam injection (NBI) system for ITER is based on a large (Asource = 1.9 × 0.9 m2) negative hydrogen or deuterium ion source. In this source negative ions are produced in a low-pressure (pfill ≈ 0.3 Pa) plasma by conversion of atoms and protons on a caesiated molybdenum surface with low work function. Then the negative ions are transported through the plasma to the extraction system where extraction of these ions and co-extraction of electrons also take place. This paper describes the status of the modelling activities connected with the negative ion test facilities of IPP Garching. It is illustrated that these modelling activities constitute a strong support of the experimental activities connected with the development of the negative ion source for ITER NBI. Several numerical codes developed in the past years—in close collaboration with the experiment—and their results are introduced. Focus is laid on the production, transport and extraction of negative hydrogen ions and on the inevitable co-extraction of electrons.

  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. 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

    2016-01-01

    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

  5. 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.

  6. 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

  7. 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

    2016-01-01

    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.

  8. 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.

  9. Counterstreaming hydrogen and oxygen ions observed in the magnetosphere on ISEE-1

    NASA Technical Reports Server (NTRS)

    Horita, R. E.; Ungstrup, E.; Sharp, R. D.; Anderson, R. R.; Fitzenreiter, R. J.

    1985-01-01

    Counterstreaming ions or ions travelling simultaneously both parallel and antiparallel to the magnetic field direction have been briefly noted in the literature but have not been studied previously in depth. Over 60 counterstreaming ion (CSI) events observed on the ISEE-1 satellite have been studied. They were found to occur at altitudes of about 2 to 8 earth radii on L shells of about 5 to 12 in the evening-to-morning sector from about 1700-0900 LT. Often both oxygen and hydrogen ions at a number of energy levels are counterstreaming but some events show only either oxygen or hydrogen ions involved. One particularly interesting event shows only counterstreaming oxygen ions with 417 eV energy; oxygen ions of lower energy (215 eV) and above (630-17,000 eV) and all the hydrogen ions between 215-17,000 eV energy have lower fluxes and/or nearly isotropic pitch angle distributions. This event correlates well with wave activity in the 17-100 Hz band and is also accompanied by 200 eV downgoing and 400 eV upgoing electrons. Details of this event and the other counterstreaming events are presented.

  10. 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

  11. Molecular imaging of biological tissue using gas cluster ions

    PubMed Central

    Tian, Hua; Wucher, Andreas; Winograd, Nicholas

    2015-01-01

    An Arn+ (n = 1–6000) gas cluster ion source has been utilized to map the chemical distribution of lipids in a mouse brain tissue section. We also show that the signal from high mass species can be further enhanced by doping a small amount of CH4 into the Ar cluster to enhance the ionization of several biologically important molecules. Coupled with secondary ion mass spectrometry instrumentation which utilizes a continuous Ar cluster ion projectile, maximum spatial resolution and maximum mass resolution can be achieved at the same time. With this arrangement, it is possible to achieve chemically resolved molecular ion images at the 4-µm resolution level. The focused Arn+/[Arx(CH4)y]+ beams (4–10 µm) have been applied to the study of untreated mouse brain tissue. A high signal level of molecular ions and salt adducts, mainly from various phosphocholine lipids, has been seen and directly used to map the chemical distribution. The signal intensity obtained using the pure Ar cluster source, the CH4-doped cluster source and C60 is also presented. PMID:26207076

  12. Determination of ion quantity by using low-temperature ion density theory and molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Du, Li-Jun; Song, Hong-Fang; Li, Hai-Xia; Chen, Shao-Long; Chen, Ting; Sun, Huan-Yao; Huang, Yao; Tong, Xin; Guan, Hua; Gao, Ke-Lin

    2015-11-01

    In this paper, we report a method by which the ion quantity is estimated rapidly with an accuracy of 4%. This finding is based on the low-temperature ion density theory and combined with the ion crystal size obtained from experiment with the precision of a micrometer. The method is objective, straightforward, and independent of the molecular dynamics (MD) simulation. The result can be used as the reference for the MD simulation, and the method can improve the reliability and precision of MD simulation. This method is very helpful for intensively studying ion crystal, such as phase transition, spatial configuration, temporal evolution, dynamic character, cooling efficiency, and the temperature limit of the ions. Project supported by the National Basic Research Program of China (Grant Nos. 2012CB821301 and 2010CB832803), the National Natural Science Foundation of China (Grant Nos. 11004222 and 91121016), and the Chinese Academy of Sciences.

  13. Molecular Statics Simulation of Hydrogen Defect Interaction in Tungsten

    NASA Astrophysics Data System (ADS)

    Li, Xiaochun; Liu, Yinan; Yu, Yi; Niu, Guojian; Luo, Guangnan; Shu, Xiaolin

    2015-06-01

    Hydrogen (H) defect interactions have been investigated by molecular statics simulations in tungsten (W), including H-H interactions and interactions between H and W self-interstitial atoms. The interactions between H and small H-vacancy clusters are also demonstrated; the binding energies of an H, a vacancy and a self-interstitial W to an H-vacancy cluster depend on the H-to-vacancy ratio. We conclude that H bubble formation needs a high concentration of H in W for the H bubble nucleation and growth, which are also governed by the H-to-vacancy ratio of the cluster. The vacancy first combines with H atoms and a cluster forms, then the H-vacancy cluster goes through the whole process of vacancy capture, H capture, and vacancy capture again, and as a result the H-vacancy cluster grows larger and larger. Finally, the H bubble forms. supported by National Natural Science Foundation of China (Nos. 51171008 and 11405201) and the National Magnetic Confinement Fusion Science Program of China (No. 2013GB1090)

  14. 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.

  15. 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.

  16. 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.

  17. Ab initio molecular dynamics simulations of organic electrolytes, electrodes, and lithium ion transport for Li-ion batteries

    NASA Astrophysics Data System (ADS)

    Kent, P. R. C.; Ganesh, P.; Jiang, De-En; Borodin, O.

    2012-02-01

    Optimizing the choice of electrolyte in lithium ion batteries and an understanding of the solid-electrolyte interphase (SEI) is required to optimize the balance between high-energy storage, high rate capability, and lifetime. We perform accurate ab initio molecular-dynamics simulations of common cyclic carbonates and LiPF6 to build solvation models which explain available Neutron and NMR spectroscopies. Our results corroborate why ethylene carbonate is a preferred choice for battery applications over propylene carbonate and how mixtures with dimethyl carbonate improve Li-ion diffusion. We study the role of functionalization of graphite-anode edges on the reducibility of the electrolyte and the ease of Li-ion intercalation at the initial stages of SEI formation. We find that oxygen terminated edges readily act as strong reductive sites, while hydrogen terminated edges are less reactive and allow faster Li diffusion. Orientational ordering of the solvent molecules precedes reduction at the interphase. Inorganic reductive components are seen to readily migrate to the anode edges, leading to increased surface passivation of the anode. We are currently quantifying Li-intercalation barriers across realistic SEI models, and progress along these lines will be presented.

  18. 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.

  19. Utilization of extremozymes for the bioconversion of renewable sugar to molecular hydrogen

    SciTech Connect

    Woodward, J.; Danson, M.; Hough, D.; Ward, N.

    1997-12-31

    We have recently demonstrated the technical feasibility of the bioconversion of glucose and cellulose to molecular hydrogen using two extremozymes glucose dehydrogenase (GDH) and hydrogenase. The utilization of compatible extremozymes is important to obtain the fastest rates of hydrogen production possible. The rate limiting step in the conversion of hydrogen appears to be the rate at which insoluble cellulose is enzymatically hydrolyzed to glucose by cellulase since the rate of hydrogen production from soluble starch, hydrolyzed by glucoamylase, was similar to that obtained with glucose at the substrate. Xylose is also a substrate for the GDH used (from Thermoplasma acidophilum expressed in E coli) suggesting that the hemicellulose component of biomass can also be transformed to hydrogen. Current to hydrogen experimentation includes the use of cellulases from extremophiles for the bioconversion of cellulosic substrates to hydrogen and the utilization of enzymatic pathways for obtaining the maximum yield of hydrogen/mol of substrate.

  20. 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.

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

    PubMed

    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.

  2. Effects of partial hydrogenation on electronic transport properties in C60 molecular devices

    NASA Astrophysics Data System (ADS)

    Chen, L. N.; Cao, C.; Wu, X. Z.; Ma, S. S.; Huang, W. R.; Xu, H.

    2012-12-01

    By using nonequilibrium Green's functions in combination with the density-function theory, we investigate electronic transport properties of molecular devices with pristine and partial hydrogenation. The calculated results show that the electronic transport properties of molecular devices can be modulated by partial hydrogenation. Interestingly, our results exhibit negative differential resistance behavior in the case of the imbalance H-adsorption in C60 molecular devices under low bias. However, negative differential resistance behavior cannot be observed in the case of the balance H-adsorption. A mechanism is proposed for the hydrogenation and negative differential resistance behavior.

  3. 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.

  4. 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…

  5. 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.

  6. Ion motions in molecular dynamics simulations on DNA

    NASA Astrophysics Data System (ADS)

    Ponomarev, Sergei Y.; Thayer, Kelly M.; Beveridge, David L.

    2004-10-01

    Counterions play a significant role in DNA structure and function, and molecular dynamics (MD) simulations offer the prospect of detailed description of the dynamical structure of ions at the molecular level. However, the motions of mobile counterions are notably slow to converge in MD on DNA. Obtaining accurate and reliable MD simulations requires knowing just how much sampling is required for convergence of each of the properties of interest. To address this issue, MD on a d(CGCGAATTCGCG) duplex in a dilute aqueous solution of water and 22 Na+ counterions was performed until convergence was achieved. The calculated first shell ion occupancies and DNA-Na+ radial distribution functions were computed as a function of time to assess convergence, and compared with relaxation times of the DNA internal parameters shift, slide, rise, tilt, roll, and twist. The sequence dependence of fractional occupancies of ions in the major and minor grooves of the DNA is examined, and the possibility of correlation between ion proximity and DNA minor groove widths is investigated.

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

    PubMed

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

    2010-02-17

    The selective rate of specific ion transport across nanoporous material is critical to biological and nanofluidic systems. Molecular sieves for ions can be achieved by steric and electrical effects. However, the radii of Na(+) and K(+) are quite similar; they both carry a positive charge, making them difficult to separate. Biological ionic channels contain precisely arranged arrays of amino acids that can efficiently recognize and guide the passage of K(+) or Na(+) across the cell membrane. However, the design of inorganic channels with novel recognition mechanisms that control the ionic selectivity remains a challenge. We present here a design for a controllable ion-selective nanopore (molecular sieve) based on a single-walled carbon nanotube with specially arranged carbonyl oxygen atoms modified inside the nanopore, which was inspired by the structure of potassium channels in membrane spanning proteins (e.g., KcsA). Our molecular dynamics simulations show that the remarkable selectivity is attributed to the hydration structure of Na(+) or K(+) confined in the nanochannels, which can be precisely tuned by different patterns of the carbonyl oxygen atoms. The results also suggest that a confined environment plays a dominant role in the selectivity process. These studies provide a better understanding of the mechanism of ionic selectivity in the KcsA channel and possible technical applications in nanotechnology and biotechnology, including serving as a laboratory-in-nanotube for special chemical interactions and as a high-efficiency nanodevice for purification or desalination of sea and brackish water. PMID:20102186

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

    PubMed

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

    2010-02-17

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

  9. Trapping of hydrogen atoms inside small beryllium clusters and their ions

    NASA Astrophysics Data System (ADS)

    Naumkin, F. Y.; Wales, D. J.

    2016-08-01

    Structure, stability and electronic properties are evaluated computationally for small Ben (n = 5-9) cluster cages accommodating atomic H inside and forming core-shell species. These parameters are predicted to vary significantly upon insertion of H, for ionic derivatives, and with the system size. In particular, the energy barrier for H-atom exit from the cage changes significantly for ions compared to the neutral counterparts. The corresponding effects predicted for cage assemblies suggest the possibility of efficient charge-control of hydrogen release. This, together with a high capacity for storing hydrogen in extended such assemblies might indicate a possible way towards feasible hydrogen-storage solutions.

  10. 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.

  11. 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. PMID:20553937

  12. Molecular hydrogen abundances of galaxies in the EAGLE simulations

    NASA Astrophysics Data System (ADS)

    Lagos, Claudia del P.; Crain, Robert A.; Schaye, Joop; Furlong, Michelle; Frenk, Carlos S.; Bower, Richard G.; Schaller, Matthieu; Theuns, Tom; Trayford, James W.; Bahé, Yannick M.; Dalla Vecchia, Claudio

    2015-10-01

    We investigate the abundance of galactic molecular hydrogen (H2) in the `Evolution and Assembly of GaLaxies and their Environments' (EAGLE) cosmological hydrodynamic simulations. We assign H2 masses to gas particles in the simulations in post-processing using two different prescriptions that depend on the local dust-to-gas ratio and the interstellar radiation field. Both result in H2 galaxy mass functions that agree well with observations in the local and high-redshift Universe. The simulations reproduce the observed scaling relations between the mass of H2 and the stellar mass, star formation rate and stellar surface density. Towards high redshifts, galaxies in the simulations display larger H2 mass fractions and lower H2 depletion time-scales, also in good agreement with observations. The comoving mass density of H2 in units of the critical density, Ω _H_2, peaks at z ≈ 1.2-1.5, later than the predicted peak of the cosmic star formation rate activity, at z ≈ 2. This difference stems from the decrease in gas metallicity and increase in interstellar radiation field with redshift, both of which hamper H2 formation. We find that the cosmic H2 budget is dominated by galaxies with M_H_2>10^9 M_{⊙}, star formation rates > 10 M_{⊙} yr^{-1} and stellar masses Mstellar > 1010 M⊙, which are readily observable in the optical and near-IR. The match between the H2 properties of galaxies that emerge in the simulations and observations is remarkable, particularly since H2 observations were not used to adjust parameters in EAGLE.

  13. Spectroscopy of Molecular Hydrogen Emission from KH 15D

    NASA Astrophysics Data System (ADS)

    Deming, Drake; Charbonneau, David; Harrington, Joseph

    2004-01-01

    We report infrared spectroscopy of the unusual eclipsing pre-main-sequence object KH 15D, obtained using NIRSPEC on Keck II. During eclipse, observations using low spectral resolution (λ/δλ~1000) reveal the presence of prominent molecular hydrogen emission in five lines near 2 μm. The relative line strengths are consistent with thermal excitation at T~2800+/-300 K. Observations out of eclipse, at both low and high spectral resolution (λ/δλ~2×104), show reduced contrast with the stellar continuum. The change in contrast for the strongest line, 1-0 S(1), is consistent with an approximately constant emission line superposed on a variable stellar continuum. Emission in the 1-0 S(1) line is observed to extend by >~4" both east and west of the stellar point-spread function (PSF; >~3000 AU). Observed at high spectral resolution, the velocity and the intensity structure of the 1-0 S(1) profile are both asymmetric. East of the stellar PSF (by 1.1"-2.3") the emission is blueshifted (-63 km s-1) and has significantly greater intensity than the marginally redshifted component (+2 km s-1, approximately consistent with zero) that dominates west of the stellar PSF. The spatial extent of the emission and the excitation temperature suggest shock excitation of ambient gas by a bipolar outflow from the star and/or the disk. However, it is difficult to account for the observed radial velocity unless the outflow axis is inclined significantly to the plane of the sky. Data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.

  14. 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

  15. 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.

  16. 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.

  17. Evidence for ion transport and molecular ion dominance in the Venus ionotail

    NASA Technical Reports Server (NTRS)

    Intriligator, D. S.; Brace, L. H.; Cloutier, P. A.; Grebowsky, J. M.; Hartle, R. E.; Kasprzak, W. T.; Knudsen, W. C.; Strangeway, R. J.

    1994-01-01

    We present analyses from the five Pioneer Venus Orbiter plasma experiments and the plasma wave experiment when a patch of plasma with enhanced densities was encountered in the near-Venus ionotail during atmospheric entry at an altitude of approximately 1100 km in the nightside ionosphere. Our analyses of the thermal and superthermal ion measurements in this plasma feature provides the first evidence that at times molecular ions in the 28-32 amu mass range are dominant over atomic mass species thus yielding evidence for a transport mechanism that reaches into the lower ionosphere. Analysis of plasma analyzer (OPA) observations at this time indicates the presence of ions measured in the rest frame of the spacecraft at approximately 27 and 37 volt energy per unit charge steps. In the rest frame of the planet these superthermal ions are flowing from the dawn direction at speeds (assuming they are O2(+)) of approximately 8 km/s and with a flow component downward (perpendicular to the ecliptic plane) at speeds of approximately 2 km/s. OPA analyses also determine the ion number flux, energy, flow angles, and angular distributions. Plasma wave bursts appear to indicate that plasma density decreases within and on the equatorward edge of the patch of enhanced plasma densities are associated with ion acoustic waves and relative ion streaming.

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

    PubMed

    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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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. PMID:16552795

  4. Metallic contamination in hydrogen plasma immersion ion implantation of silicon

    NASA Astrophysics Data System (ADS)

    Chu, Paul K.; Fu, Ricky K. Y.; Zeng, Xuchu; Kwok, Dixon T. K.

    2001-10-01

    In plasma immersion ion implantation (PIII), ions bombard all surfaces inside the PIII vacuum chamber, especially the negatively pulsed biased sample stage and to a lesser extent the interior of the vacuum chamber. As a result, contaminants sputtered from these exposed surfaces can be reimplanted into or adsorb on the silicon wafer. Using particle-in-cell theoretical simulation, we determine the relative ion doses incident on the top, side, and bottom surfaces of three typical sample chuck configurations: (i) a bare conducting stage with the entire sample platen and high-voltage feedthrough/supporting rod exposed and under a high voltage, (ii) a stage with only the sample platen exposed to the plasma but the high-voltage feedthrough protected by an insulating quartz shroud, and (iii) a bare stage with a silicon extension or guard ring to reduce the number of ions bombarding the side and bottom of the sample platen. Our simulation results reveal that the ratio of the incident dose impacting the top of the sample platen to that impacting the side and bottom of the sample stage can be improved to 49% using a guard ring. To corroborate our theoretical results, we experimentally determine the amounts of metallic contaminants on 100 mm silicon wafers implanted using a bare chuck and with a 150 mm silicon wafer inserted between the 100 mm wafer and sample stage to imitate the guard ring. We also discuss the effectiveness of a replaceable all-silicon liner inside the vacuum chamber to address the second source of contamination, that from the interior wall of the vacuum chamber. Our results indicate a significant improvement when an all-silicon liner and silicon guard ring are used simultaneously.

  5. Hydrogen peroxide affects ion channels in lily pollen grain protoplasts.

    PubMed

    Breygina, M A; Abramochkin, D V; Maksimov, N M; Yermakov, I P

    2016-09-01

    Ion homeostasis plays a central role in polarisation and polar growth. In several cell types ion channels are controlled by reactive oxygen species (ROS). One of the most important cells in the plant life cycle is the male gametophyte, which grows under the tight control of both ion fluxes and ROS balance. The precise relationship between these two factors in pollen tubes has not been completely elucidated, and in pollen grains it has never been studied to date. In the present study we used a simple model - protoplasts obtained from lily pollen grains at the early germination stage - to reveal the effect of H2 O2 on cation fluxes crucial for pollen germination. Here we present direct evidence for two ROS-sensitive currents on the pollen grain plasma membrane: the hyperpolarisation-activated calcium current, which is strongly enhanced by H2 O2 , and the outward potassium current, which is modestly enhanced by H2 O2 . We used low concentrations of H2 O2 that do not cause an intracellular oxidative burst and do not damage cells, as demonstrated with fluorescent staining. PMID:27115728

  6. Distribution of hydrogen and oxygen ion species in the plasmasheet

    NASA Astrophysics Data System (ADS)

    Wang, Jing; Cao, Jinbin; Liu, Wenlong

    2016-07-01

    In this paper, using data obtained by Cluster 4 satellite from 2001 to 2012, we statistically investigate the spatial distributions of H+ and O+ in the magnetotail plasmasheet and their relation with geomagnetic indices. Our work outlines the existence of two regions with enhanced O+ concentration in the tail plasmasheet, one is located in the mid-tail plasmasheet at R > 17 RE, and the other is located near the inner boundary of plasmasheet at R < 10 RE. The existence of the depletion region of O+ between 10 RE < R < 17 RE indicates that the O+ ions in the mid-tail plasmasheet, which come from polar cap, are not likely to be able to make important contribution to the formation of ring current. Both the distributions of density and temperature of O+ ions have a dawn-dusk asymmetry. The number density of O+ during geomagnetic active time (Dst < -20 nT/AE > 200 nT/Kp ⩾ 3) is much larger than that during non-storm time (Dst > -20 nT/AE < 200 nT/Kp < 3). This dawn-dusk asymmetry and the number density of O+ varying with geomagnetic activity apply for both regions (R < 10 RE and R > 17 RE) of O+. Therefore both substorm and enhanced convection provide a large number of O+ ions to the plasmasheet, which makes favorable condition for the growth of the ring current.

  7. 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.

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

    SciTech Connect

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

    1998-08-20

    In a collaboration with CEA Cadarache, IPP is presently developing an rf source, in which the production of negative ions (H{sup -}/D{sup -}) 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 cm{sup 2} net extraction area. First results from BATMAN (Bavarian T lowbar est Machine for N lowbar 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/cm{sup 2} H{sup -} (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 T{sub e}>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.

  9. 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.

  10. 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.

  11. MOLECULAR HYDROGEN EMISSION FROM THE BOUNDARIES OF THE TAURUS MOLECULAR CLOUD

    SciTech Connect

    Goldsmith, Paul F.; Velusamy, Thangasamy; Li Di; Langer, William D.

    2010-06-01

    We report Spitzer Space Telescope observations of the four lowest rotational transitions of H{sub 2} in three portions of the boundary of the Taurus molecular cloud. Emission in the two lowest transitions, S(0) and S(1), was detected in almost all pointing directions, while the S(2) and S(3) lines were marginally detected only after further averaging of data. The widespread detection of lines coming from levels 510 K and 1016 K above the molecular ground state is indicative of gas at a temperature of at least 200 K containing column densities (1-5) x 10{sup 18} cm{sup -2} of H{sub 2}. For the region with the simplest geometry, we have used the Meudon PDR code to model the chemistry, radiative transfer, and excitation of molecular hydrogen. We conclude that models with acceptable values of the UV interstellar radiation field can reproduce the amount of H{sub 2} in the lowest excited state, but cannot account for the degree of excitation of the H{sub 2}. The unexpectedly high degree of excitation of the H{sub 2} in the boundary layer of a molecular cloud, which cannot be explained by the presence of stellar sources, points to an enhanced heating rate which may be the result of, e.g., dissipation of turbulence. We have in one boundary region been able to obtain the ortho-to-para ratio (OPR) for H{sub 2}, which by modeling and possible detection of the S(2) and S(3) lines has a range 1.0 {>=} OPR {>=} 0.15, although this result must be treated with caution. The fact that the ortho-to-para ratio is lower than that expected for equilibrium at the gas kinetic temperature may be indicative of circulation of material from cold, purely molecular regions into the boundary layer, possibly due to turbulent diffusion. The explanation of these data may thus be suggestive of processes that are having a significant effect on the structure and evolution of molecular clouds and the star formation that takes place within them.

  12. Molecular Hydrogen Emission from the Boundaries of the Taurus Molecular Cloud

    NASA Astrophysics Data System (ADS)

    Goldsmith, Paul F.; Velusamy, Thangasamy; Li, Di; Langer, William D.

    2010-06-01

    We report Spitzer Space Telescope observations of the four lowest rotational transitions of H2 in three portions of the boundary of the Taurus molecular cloud. Emission in the two lowest transitions, S(0) and S(1), was detected in almost all pointing directions, while the S(2) and S(3) lines were marginally detected only after further averaging of data. The widespread detection of lines coming from levels 510 K and 1016 K above the molecular ground state is indicative of gas at a temperature of at least 200 K containing column densities (1-5) × 1018 cm-2 of H2. For the region with the simplest geometry, we have used the Meudon PDR code to model the chemistry, radiative transfer, and excitation of molecular hydrogen. We conclude that models with acceptable values of the UV interstellar radiation field can reproduce the amount of H2 in the lowest excited state, but cannot account for the degree of excitation of the H2. The unexpectedly high degree of excitation of the H2 in the boundary layer of a molecular cloud, which cannot be explained by the presence of stellar sources, points to an enhanced heating rate which may be the result of, e.g., dissipation of turbulence. We have in one boundary region been able to obtain the ortho-to-para ratio (OPR) for H2, which by modeling and possible detection of the S(2) and S(3) lines has a range 1.0 >= OPR >= 0.15, although this result must be treated with caution. The fact that the ortho-to-para ratio is lower than that expected for equilibrium at the gas kinetic temperature may be indicative of circulation of material from cold, purely molecular regions into the boundary layer, possibly due to turbulent diffusion. The explanation of these data may thus be suggestive of processes that are having a significant effect on the structure and evolution of molecular clouds and the star formation that takes place within them.

  13. 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.

  14. Microbial detection method based on sensing molecular hydrogen

    NASA Technical Reports Server (NTRS)

    Wilkins, J. R.; Stoner, G. E.; Boykin, E. H.

    1974-01-01

    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 (1) two electrodes, platinum and a reference electrode, (2) a buffer amplifier, and (3) a strip-chart recorder. Hydrogen evolution was measured by an increase in voltage in the negative (cathodic) direction. A linear relationship was established between inoculum size and the time hydrogen was detected (lag period). Lag times ranged from 1 h for 1 million cells/ml to 7 h for 1 cell/ml. For each 10-fold decrease in inoculum, length of the lag period increased 60 to 70 min. Based on the linear relationship between inoculum 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.

  15. Imaging ion and molecular transport at subcellular resolution by secondary ion mass spectrometry

    NASA Astrophysics Data System (ADS)

    Chandra, Subhash; Morrison, George H.

    1995-05-01

    The transport of K+, Na+, and Ca2+ were imaged in individual cells with a Cameca IMS-3f ion microscope. Strict cryogenic frozen freeze-dry sample preparations were employed. Ion redistribution artifacts in conventional chemical preparations are discussed. Cryogenically prepared freeze-fractured freeze-dried cultured cells allowed the three-dimensional ion microscopic imaging of elements. As smaller structures in calcium images can be resolved with the 0.5 [mu]m spatial resolution, correlative techniques are needed to confirm their identity. The potentials of reflected light microscopy, scanning electron microscopy and laser scanning confocal microscopy are discussed for microfeature recognition in freeze-fractured freeze-dried cells. The feasibility of using frozen freeze-dried cells for imaging molecular transport at subcellular resolution was tested. Ion microscopy successfully imaged the transport of the isotopically tagged (13C, 15N) amino acid, -arginine. The labeled amino acid was imaged at mass 28 with a Cs+ primary ion beam as the 28(13C15N)- species. After a 4 h exposure of LLC-PK1 kidney cells to 4 mM labeled arginine, the amino acid was localized throughout the cell with a preferential incorporation into the nucleus and nucleolus. An example is also shown of the ion microscopic imaging of sodium borocaptate, an experimental therapeutic drug for brain tumors, in cryogenically prepared frozen freeze-dried Swiss 3T3 cells.

  16. Cryogenic molecular separation system for radioactive 11C ion acceleration

    NASA Astrophysics Data System (ADS)

    Katagiri, K.; Noda, A.; Suzuki, K.; Nagatsu, K.; Boytsov, A. Yu.; Donets, D. E.; Donets, E. D.; Donets, E. E.; Ramzdorf, A. Yu.; Nakao, M.; Hojo, S.; Wakui, T.; Noda, K.

    2015-12-01

    A 11C molecular production/separation system (CMPS) has been developed as part of an isotope separation on line system for simultaneous positron emission tomography imaging and heavy-ion cancer therapy using radioactive 11C ion beams. In the ISOL system, 11CH4 molecules will be produced by proton irradiation and separated from residual air impurities and impurities produced during the irradiation. The CMPS includes two cryogenic traps to separate specific molecules selectively from impurities by using vapor pressure differences among the molecular species. To investigate the fundamental performance of the CMPS, we performed separation experiments with non-radioactive 12CH4 gases, which can simulate the chemical characteristics of 11CH4 gases. We investigated the separation of CH4 molecules from impurities, which will be present as residual gases and are expected to be difficult to separate because the vapor pressure of air molecules is close to that of CH4. We determined the collection/separation efficiencies of the CMPS for various amounts of air impurities and found desirable operating conditions for the CMPS to be used as a molecular separation device in our ISOL system.

  17. Molecular Dynamics Simulations of Ion Equilibration in Ultracold Neutral Plasmas

    NASA Astrophysics Data System (ADS)

    Maksimovic, Nikola; Langin, Thomas; Strickler, Trevor; Killian, Thomas

    2015-11-01

    Understanding transport and equilibration in strongly coupled plasmas is important for modeling plasmas found in extreme environments like inertial confinement fusion plasmas and interiors of gas-giant planets. We use molecular dynamics simulations of Yukawa one component plasmas under periodic boundary conditions to study the evolution of strongly coupled ultracold neutral plasmas (UNPs) at early times. Simulations provide access to observable quantities in strongly coupled plasmas, namely correlation functions. Experimentally, the average velocity of an ion subset with a skewed velocity profile has been used to measure velocity autocorrelation functions and provide access to diffusion coefficients and other transport processes in UNPs. Using the simulation, we verify the experimental measurements of average velocities of ion subsets in UNPs and confirm their agreement with the velocity autocorrelation function. Finally, we examine the collective mode behavior of the ions during their equilibration phase by calculating the longitudinal current correlation function at various times during equilibration. This allows us to study the collective mode coupling behavior of the equilibration of ions in UNPs and its dependence on screening parameter.

  18. Infrared spectroscopic study of molecular hydrogen bonding in chiral smectic liquid crystals

    PubMed

    Jang; Park; Kim; Glaser; Clark

    2000-10-01

    We report the use of Fourier-transform infrared (IR) spectroscopy to probe intermolecular and intramolecular hydrogen bonding in thermotropic liquid-crystal phases. Infrared spectra of aligned smectic liquid crystal materials vs temperature, and of isotropic liquid-crystal mixtures vs concentration were measured in homologs both with and without hydrogen bonding. Hydrogen bonding significantly changes the direction and magnitude of the vibrational dipole transition moments, causing marked changes in the IR dichroic absorbance profiles of hydrogen-bonded molecular subfragments. A GAUSSIAN94 computation of the directions, magnitudes, and frequencies of the vibrational dipole moments of molecular subfragments shows good agreement with the experimental data. The results show that IR dichroism can be an effective probe of hydrogen bonding in liquid-crystal phases.

  19. Probing molecular interaction in ionic liquids by low frequency spectroscopy: Coulomb energy, hydrogen bonding and dispersion forces.

    PubMed

    Fumino, Koichi; Reimann, Sebastian; Ludwig, Ralf

    2014-10-28

    Ionic liquids are defined as salts composed solely of ions with melting points below 100 °C. These remarkable liquids have unique and fascinating properties and offer new opportunities for science and technology. New combinations of ions provide changing physical properties and thus novel potential applications for this class of liquid materials. To a large extent, the structure and properties of ionic liquids are determined by the intermolecular interaction between anions and cations. In this perspective we show that far infrared and terahertz spectroscopy are suitable methods for studying the cation-anion interaction in these Coulomb fluids. The interpretation of the measured low frequency spectra is supported by density functional theory calculations and molecular dynamics simulations. We present results for selected aprotic and protic ionic liquids and their mixtures with molecular solvents. In particular, we focus on the strength and type of intermolecular interaction and how both parameters are influenced by the character of the ions and their combinations. We show that the total interaction between cations and anions is a result of a subtle balance between Coulomb forces, hydrogen bonds and dispersion forces. For protic ionic liquids we could measure distinct vibrational modes in the low frequency spectra indicating clearly the cation-anion interaction characterized by linear and medium to strong hydrogen bonds. Using isotopic substitution we have been able to dissect frequency shifts related to pure interaction strength between cations and anions and to different reduced masses only. In this context we also show how these different types of interaction may influence the physical properties of ionic liquids such as the melting point, viscosity or enthalpy of vaporization. Furthermore we demonstrate that low frequency spectroscopy can also be used for studying ion speciation. Low vibrational features can be assigned to contact ion pairs and solvent separated

  20. Deep-UV biological imaging by lanthanide ion molecular protection

    PubMed Central

    Kumamoto, Yasuaki; Fujita, Katsumasa; Smith, Nicholas Isaac; Kawata, Satoshi

    2015-01-01

    Deep-UV (DUV) light is a sensitive probe for biological molecules such as nucleobases and aromatic amino acids due to specific absorption. However, the use of DUV light for imaging is limited because DUV can destroy or denature target molecules in a sample. Here we show that trivalent ions in the lanthanide group can suppress molecular photodegradation under DUV exposure, enabling a high signal-to-noise ratio and repetitive DUV imaging of nucleobases in cells. Underlying mechanisms of the photodegradation suppression can be excitation relaxation of the DUV-absorptive molecules due to energy transfer to the lanthanide ions, and/or avoiding ionization and reactions with surrounding molecules, including generation of reactive oxygen species, which can modify molecules that are otherwise transparent to DUV light. This approach, directly removing excited energy at the fundamental origin of cellular photodegradation, indicates an important first step towards the practical use of DUV imaging in a variety of biological applications. PMID:26819825

  1. 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.

  2. 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.

  3. REDUCTION OF INORGANIC COMPOUNDS WITH MOLECULAR HYDROGEN BY MICROCOCCUS LACTILYTICUS II.

    PubMed Central

    Woolfolk, C. A.

    1962-01-01

    Woolfolk, C. A. (University of Washington, Seattle). Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. II. Stoichiometry with inorganic sulfur compounds. J. Bacteriol. 84:659–668. 1962.—Extracts of Micrococcus lactilyticus (Veillonella alcalescens) are capable of utilizing molecular hydrogen for the reduction of metabisulfite (pyrosulfite) to thiosulfate via dithionite as an intermediate. The first step of metabisulfite reduction (i.e., to dithionite) is reversible, and, when dithionite is added as a substrate, there is an evolution of molecular hydrogen accompanied by the formation of equilibrium concentrations of metabisulfite. Kinetic studies indicate that dithionite may be directly reduced to thiosulfate without the formation of sulfoxylate as an intermediate. Although tetrathionate is reduced to thiosulfate with an uptake of hydrogen, polythionates probably are not formed as intermediates in the reduction of metabisulfite to thiosulfate. PMID:14001843

  4. Roaming mediated nonadiabatic dynamics in molecular hydrogen elimination from propane at 157 nm

    NASA Astrophysics Data System (ADS)

    Rauta, Akshaya Kumar; Maiti, Biswajit

    2016-09-01

    The photofragmentation dynamics study using Tully's fewest switches trajectory surface hopping calculations, based on MRCIS(6, 6)/6-31++G∗∗ potential energy surfaces, energy gradients and nonadiabatic couplings, reveals the occurrence of roaming mediated nonadiabatic pathways for the elimination of molecular hydrogen from propane at 157 nm. 1,2- and 1,3-molecular hydrogen eliminations, the minor dissociation channels, exclusively follow roaming (of partially dissociated H atom) mediated nonadiabatic pathway (S1 → S0) to the ground electronic state followed by an atomic hydrogen abstraction from another carbon atom in the ground singlet (S0) state. 1,1- and 2,2-molecular hydrogen eliminations on the other hand, the major dissociation processes, proceed either adiabatically in the first excited singlet (S1) electronic state or through the internal conversion S1 → S0 followed by direct two-body fragmentation in the ground singlet (S0) state, with equal probability.

  5. Reversible molecular switching of molecular beacon: controlling DNA hybridization kinetics and thermodynamics using mercury(ii) ions.

    PubMed

    Yang, Ronghua; Jin, Jianyu; Long, Liping; Wang, Yongxiang; Wang, Hao; Tan, Weihong

    2009-01-21

    We report that the hydrogen-bonding pattern in a molecular beacon can be replaced by metal-dependent pairs of Hg(2+) and DNA thymine (T) bases. A molecular beacon based on T-Hg(2+)-T exhibits a lower background signal and higher thermostability than regular molecular beacons.

  6. Molecular mass and location of the most abundant peak of the molecular ion isotopomeric cluster.

    PubMed

    Goraczko, Andrzej J

    2005-09-01

    The location of the most abundant peak of the molecular-ion pattern often differs from the molecular mass published in scientific databases. The location is also distinct from the value expected from average atomic masses. The cause of this phenomenon is a large number of atoms of carbon, sulfur, chlorine, bromine, silicon and boron. This due to the natural isotope abundances of some elements forming organic compounds. A parameter called location of the most abundant peak of an isotopometric cluster (LAPIC) denotes the location of the most abundant (the main) peak of an isotopomeric cluster, which is determined, e.g., by mass spectrometry and can be important for medium- and high-molecular mass compounds. The equations for LAPIC calculation are presented for elements usually observed in organic compounds. The LAPIC with elemental formula helps effectively, e.g., in mass spectra interpretation since the prediction of LAPIC allows the correct connection of the main peak of the investigated ion with the expected ion formula and the mass of the ion considered. This solution can be a substitute for the much more complex method of isotopometric analysis applied in mass spectra interpretation. [Figure: see text]. Differences of the most abundant peak location (Delta LAPIC(C)=f(n)) for carbon aggregates C(n).

  7. Caesium Free Negative Ion Sources for Neutral Beam Injectors: a Study of Negative Ion Production on Graphite Surface in Hydrogen and Deuterium Plasma

    SciTech Connect

    Schiesko, L.; Carrere, M.; Cartry, G.; Layet, J.-M.

    2009-03-12

    Negative ion generation on HOPG graphite surface has been studied in hydrogen and deuterium plasma. We measure Ion Distribution Function (IDF) of negative ions coming from graphite surface bombarded by positive ions in H{sub 2}/D{sub 2} plasmas. We showed that negative ions flux was proportional to positive ion flux and was strongly dependant on impinging energy. IDF study shows two generation mechanisms are involved: sputtering of adsorbed H/D as negative ions and, in a less important way, double electron capture. We compare H{sub 2}/D{sub 2} plasmas, and point out isotopic effect between H{sup -} and D{sup -} production.

  8. The evolution of molecular hydrogen: a noteworthy potential therapy with clinical significance

    PubMed Central

    2013-01-01

    Studies on molecular hydrogen have evolved tremendously from its humble beginnings and have continued to change throughout the years. Hydrogen is extremely unique since it has the capability to act at the cellular level. Hydrogen is qualified to cross the blood brain barrier, to enter the mitochondria, and even has the ability to translocate to the nucleus under certain conditions. Once in these ideal locations of the cell, previous studies have shown that hydrogen exerts antioxidant, anti-apoptotic, anti-inflammatory, and cytoprotective properties that are beneficial to the cell. Hydrogen is most commonly applied as a gas, water, saline, and can be applied in a variety of other mediums. There are also few side effects involving hydrogen, thus making hydrogen a perfect medical gas candidate for the convention of novel therapeutic strategies against cardiovascular, cerebrovascular, cancer, metabolic, and respiratory diseases and disorders. Although hydrogen appears to be faultless at times, there still are several deficiencies or snares that need to be investigated by future studies. This review article seeks to delve and comprehensively analyze the research and experiments that alludes to molecular hydrogen being a novel therapeutic treatment that medicine desperately needs. PMID:23680032

  9. Molecular candidates for cardiac stretch-activated ion channels

    PubMed Central

    Reed, Alistair; Kohl, Peter; Peyronnet, Rémi

    2014-01-01

    The heart is a mechanically-active organ that dynamically senses its own mechanical environment. This environment is constantly changing, on a beat-by-beat basis, with additional modulation by respiratory activity and changes in posture or physical activity, and further overlaid with more slowly occurring physiological (e.g. pregnancy, endurance training) or pathological challenges (e.g. pressure or volume overload). Far from being a simple pump, the heart detects changes in mechanical demand and adjusts its performance accordingly, both via heart rate and stroke volume alteration. Many of the underlying regulatory processes are encoded intracardially, and are thus maintained even in heart transplant recipients. Over the last three decades, molecular substrates of cardiac mechanosensitivity have gained increasing recognition in the scientific and clinical communities. Nonetheless, the processes underlying this phenomenon are still poorly understood. Stretch-activated ion channels (SAC) have been identified as one contributor to mechanosensitive autoregulation of the heartbeat. They also appear to play important roles in the development of cardiac pathologies – most notably stretch-induced arrhythmias. As recently discovered, some established cardiac drugs act, in part at least, via mechanotransduction pathways suggesting SAC as potential therapeutic targets. Clearly, identification of the molecular substrate of cardiac SAC is of clinical importance and a number of candidate proteins have been identified. At the same time, experimental studies have revealed variable–and at times contrasting–results regarding their function. Further complication arises from the fact that many ion channels that are not classically defined as SAC, including voltage and ligand-gated ion channels, can respond to mechanical stimulation. Here, we summarise what is known about the molecular substrate of the main candidates for cardiac SAC, before identifying potential further

  10. 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..

  11. 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.

  12. Preferential perpendicular acceleration of heavy ionospheric ions by interactions with electrostatic hydrogen cyclotron waves

    NASA Astrophysics Data System (ADS)

    Singh, N.; Schunk, R. W.; Sojka, J. J.

    1983-05-01

    Observations in recent years indicate the presence of energetic ions of ionospheric origin in various parts of the magnetosphere. These energetic ions have been found at all latitudes. Observations from the S3-3 satellite have made a great contribution toward an understanding of the energization of ionospheric ions. One of the most interesting observations is related to the finding that ion beams and electrostatic hydrogen cyclotron (EHC) waves are highly correlated and that they show an abrupt increase in their occurrence rate at an altitude of about 5000 km. A statistical survey of upward flowing ion (UFI) events occurring between 6000 and 8000 km has shown that the average energy of O(+) has a strong correlation with that of the H(+) ions. The present investigation has the objective to examine critically the energetics of UFI events in view of the theory of the interaction of a single coherent EHC wave with O(+), He(+), and H(+) ions. It is found that preferential acceleration of heavy ions occurs when such ions interact with an EHC wave.

  13. Preferential perpendicular acceleration of heavy ionospheric ions by interactions with electrostatic hydrogen cyclotron waves

    NASA Technical Reports Server (NTRS)

    Singh, N.; Schunk, R. W.; Sojka, J. J.

    1983-01-01

    Observations in recent years indicate the presence of energetic ions of ionospheric origin in various parts of the magnetosphere. These energetic ions have been found at all latitudes. Observations from the S3-3 satellite have made a great contribution toward an understanding of the energization of ionospheric ions. One of the most interesting observations is related to the finding that ion beams and electrostatic hydrogen cyclotron (EHC) waves are highly correlated and that they show an abrupt increase in their occurrence rate at an altitude of about 5000 km. A statistical survey of upward flowing ion (UFI) events occurring between 6000 and 8000 km has shown that the average energy of O(+) has a strong correlation with that of the H(+) ions. The present investigation has the objective to examine critically the energetics of UFI events in view of the theory of the interaction of a single coherent EHC wave with O(+), He(+), and H(+) ions. It is found that preferential acceleration of heavy ions occurs when such ions interact with an EHC wave.

  14. Ruthenium-Catalyzed Synthesis of Dialkoxymethane Ethers Utilizing Carbon Dioxide and Molecular Hydrogen.

    PubMed

    Thenert, Katharina; Beydoun, Kassem; Wiesenthal, Jan; Leitner, Walter; Klankermayer, Jürgen

    2016-09-26

    The synthesis of dimethoxymethane (DMM) by a multistep reaction of methanol with carbon dioxide and molecular hydrogen is reported. Using the molecular catalyst [Ru(triphos)(tmm)] in combination with the Lewis acid Al(OTf)3 resulted in a versatile catalytic system for the synthesis of various dialkoxymethane ethers. This new catalytic reaction provides the first synthetic example for the selective conversion of carbon dioxide and hydrogen into a formaldehyde oxidation level, thus opening access to new molecular structures using this important C1 source. PMID:27581330

  15. Ruthenium-Catalyzed Synthesis of Dialkoxymethane Ethers Utilizing Carbon Dioxide and Molecular Hydrogen.

    PubMed

    Thenert, Katharina; Beydoun, Kassem; Wiesenthal, Jan; Leitner, Walter; Klankermayer, Jürgen

    2016-09-26

    The synthesis of dimethoxymethane (DMM) by a multistep reaction of methanol with carbon dioxide and molecular hydrogen is reported. Using the molecular catalyst [Ru(triphos)(tmm)] in combination with the Lewis acid Al(OTf)3 resulted in a versatile catalytic system for the synthesis of various dialkoxymethane ethers. This new catalytic reaction provides the first synthetic example for the selective conversion of carbon dioxide and hydrogen into a formaldehyde oxidation level, thus opening access to new molecular structures using this important C1 source.

  16. Molecular Hydrogen Reduces LPS-Induced Neuroinflammation and Promotes Recovery from Sickness Behaviour in Mice

    PubMed Central

    Spulber, Stefan; Edoff, Karin; Hong, Lie; Morisawa, Shinkatsu; Shirahata, Sanetaka; Ceccatelli, Sandra

    2012-01-01

    Molecular hydrogen has been shown to have neuroprotective effects in mouse models of acute neurodegeneration. The effect was suggested to be mediated by its free-radical scavenger properties. However, it has been shown recently that molecular hydrogen alters gene expression and protein phosphorylation. The aim of this study was to test whether chronic ad libitum consumption of molecular hydrogen-enriched electrochemically reduced water (H-ERW) improves the outcome of lipopolysaccharide (LPS)-induced neuroinflammation. Seven days after the initiation of H-ERW treatment, C57Bl/6 mice received a single injection of LPS (0.33 mg/kg i.p.) or an equivalent volume of vehicle. The LPS-induced sickness behaviour was assessed 2 h after the injection, and recovery was assessed by monitoring the spontaneous locomotor activity in the homecage for 72 h after the administration of LPS. The mice were killed in the acute or recovery phase, and the expression of pro- and antiinflammatory cytokines in the hippocampus was assessed by real-time PCR. We found that molecular hydrogen reduces the LPS-induced sickness behaviour and promotes recovery. These effects are associated with a shift towards anti-inflammatory gene expression profile at baseline (downregulation of TNF- α and upregulation of IL-10). In addition, molecular hydrogen increases the amplitude, but shortens the duration and promotes the extinction of neuroinflammation. Consistently, molecular hydrogen modulates the activation and gene expression in a similar fashion in immortalized murine microglia (BV-2 cell line), suggesting that the effects observed in vivo may involve the modulation of microglial activation. Taken together, our data point to the regulation of cytokine expression being an additional critical mechanism underlying the beneficial effects of molecular hydrogen. PMID:22860058

  17. 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.

  18. 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.

  19. 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.

  20. Linac4 low energy beam measurements with negative hydrogen ions.

    PubMed

    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.

  1. Molecular cobalt pentapyridine catalysts for generating hydrogen from water

    DOEpatents

    Long, Jeffrey R; Chang, Christopher J; Sun, Yujie

    2013-11-05

    A composition of matter suitable for the generation of hydrogen from water is described, the positively charged cation of the composition including the moiety of the general formula. [(PY5Me.sub.2)CoL].sup.2+, where L can be H.sub.2O, OH.sup.-, a halide, alcohol, ether, amine, and the like. In embodiments of the invention, water, such as tap water or sea water can be subject to low electric potentials, with the result being, among other things, the generation of hydrogen.

  2. 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.

  3. NQR application to the study of hydrogen dynamics in hydrogen-bonded molecular dimers

    NASA Astrophysics Data System (ADS)

    Asaji, Tetsuo

    2016-12-01

    The temperature dependences of 1H NMR as well as 35Cl NQR spin-lattice relaxation times T 1 were investigated in order to study the hydrogen transfer dynamics in carboxylic acid dimers in 3,5-dichloro- and 2,6-dichlorobenzoic acids. The asymmetry energy A/ k B and the activation energy V/ k B for the hydrogen transfer were estimated to be 240 K and 900 K, and 840 K and 2500 K, respectively, for these compounds. In spite of a large asymmetric potential the quantum nature of hydrogen transfer is recognized in the slope of the temperature dependence of T 1 on the low-temperature side of the T 1 minimum. The NQR T 1 measurements was revealed to be a good probe for the hydrogen transfer dynamics.

  4. A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

    2016-11-01

    Gas–grain and gas–phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas–grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H2) in the ISM is the prototypical example of a gas–grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5–400 K] across seven different temperatures of dust grains [10–70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99–0.22.

  5. 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.

  6. The composition of heavy molecular ions inside the ionopause of Comet Halley

    NASA Technical Reports Server (NTRS)

    Mitchell, David L.; Lin, R. P.; Anderson, K. A.; Carlson, C. W.; Curtis, D. W.; Korth, A.; Reme, H.; Sauvaud, J. A.; Duston, C.; Mendis, D. A.

    1989-01-01

    The RPA2-PICCA instrument aboard the Giotto spacecraft obtained 10-210 amu mass spectral of cold thermal molecular ions in the coma of Comet Halley. The dissociation products of the long chain formaldehyde polymer polyoxymethylene (POM) have recently been proposed as the dominant complex molecules in the coma of Comet Halley; however, POM alone cannot account for all of the features of the high resolution spectrum. An important component of the dust at Comet Halley is particles highly enriched in carbon, hydrogen, oxygen, and nitrogen relative to the composition of carbonaceous chondrites. Since this dust could be a source for the heavy molecules observed by PICCA, a search was conducted for other chemical species by determining all the molecules with mass between 20 and 120 amu which can be made from the relatively abundant C, H, O, and N, without regard to chemical structure.

  7. Precision spectroscopy of the molecular ion HD{sup +}: Control of Zeeman shifts

    SciTech Connect

    Bakalov, Dimitar; Korobov, Vladimir; Schiller, Stephan

    2010-11-15

    Precision spectroscopy on cold molecules can potentially enable novel tests of fundamental laws of physics and alternative determination of some fundamental constants. Realizing this potential requires a thorough understanding of the systematic effects that shift the energy levels of molecules. We have performed a complete ab initio calculation of the magnetic field effects for a particular system, the molecular hydrogen ion HD{sup +}. Different spectroscopic schemes have been considered, and several transitions, all accessible by modern radiation sources and exhibiting well controllable or negligible Zeeman shift, have been identified. Thus, HD{sup +} is a candidate for the determination of the ratio of electron-to-nuclear reduced mass, and for tests of its time independence.

  8. Ion-induced molecular emission of polymers: analytical potentialities of FTIR and mass spectroscopy

    NASA Astrophysics Data System (ADS)

    Picq, V.; Balanzat, E.

    1999-05-01

    The release of small gaseous molecules is a general phenomenon of irradiated polymers. Polyethylene (PE), polypropylene (PP) and polybutene (PB) were irradiated with ions of different electronic stopping power. We show that the gas emission can provide important information on the damage process if a reliable chemical identification of the molecules released and accurate yield values are obtained. The outgassing products were analysed by two techniques: (1) by a novel set-up using a Fourier Transform Infrared (FTIR) analysis of the gas mixture released from the polymer film and (2) by residual gas analysis (RGA) with a quadrupole mass spectrometer. Comparing the analytical potentialities of both methods we come to the conclusion that the FTIR method gives a more straightforward and accurate determination of the chemical nature and of the yield of most of the released molecules. However, RGA provides complementary information on the gas release kinetics and also on the release of heavy hydrocarbon molecules and symmetric molecules like molecular hydrogen.

  9. Interaction of sorbed Ni(II) ions with amorphous zirconium hydrogen phosphate

    NASA Astrophysics Data System (ADS)

    Dzyazko, Yu. S.; Trachevskii, V. V.; Rozhdestvenskaya, L. M.; Vasilyuk, S. L.; Belyakov, V. N.

    2013-05-01

    Samples of amorphous zirconium hydrogen phosphate with different zirconium and phosphorus concentrations in hydrogen and nickel-substituted forms are studied by means of electronic, 31P NMR, and impedance spectroscopy. It is shown that Ni(II) → H+ ion exchange is accompanied by the hydrolysis of sorbed cations and the formation of complexes with the dihydro- and hydrophosphate groups of the inorganic ionite. It is found that the coordination environment of Ni(II) in the sorbent phase includes 2-4 fragments of phosphate groups, along with OH groups and water molecules.

  10. Adsorption of molecular hydrogen on Pd(Pt) decorated graphene

    NASA Astrophysics Data System (ADS)

    Adhikari, Narayan; Khaniya, Asim; Lamichhane, Saran; Pantha, Nurapati

    2015-03-01

    We have performed the first-principles based Density Functional Theory (DFT) calculations to study the stability, geometrical structures, and electronic properties of a Pd(Pt) atom adsorbed graphene to investigate the possibility of using Pd(Pt) decorated graphene as energy storage materials with reference to pristine graphene. The London dispersion forces have been incorporated by the DFT-D2 levels of calculations implemented in Quantum Espresso packages. Our findings show that Pd and Pt both adsorb on graphene at Bridge site. The electronic structures of Pd(Pt) adsorbed graphene possesses band gap opening due to breaking of the symmetry of graphene. Further we have studied the adsorption of moelcular hydrogen ((H 2) n , n = 1-7) on the Pd(Pt)-graphene system. The adatom Pd(Pt) enhances the binding energy per hydrogen molecule in Pd(Pt)-graphene system in comparison to that in the pristine graphene. The binding energy per hydrogen molecule of the adatom-graphene system decreases as the number of H 2 molecules increases and finally it saturates to 0.15 eV (0.16 eV) per hydrogen molecule for Pd-graphene (Pt-graphene) systems respectively. ICTP-NET 56/TWAS.

  11. Photodissociation spectroscopy of the dysprosium monochloride molecular ion

    SciTech Connect

    Dunning, Alexander Schowalter, Steven J.; Puri, Prateek; Hudson, Eric R.; Petrov, Alexander; Kotochigova, Svetlana

    2015-09-28

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

  12. Photodissociation spectroscopy of the dysprosium monochloride molecular ion.

    PubMed

    Dunning, Alexander; Petrov, Alexander; Schowalter, Steven J; Puri, Prateek; Kotochigova, Svetlana; Hudson, Eric R

    2015-09-28

    We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl(+). The photodissociation cross section for the photon energy range 35,500 cm(-1) to 47,500 cm(-1) is measured using an integrated ion trap and time-of-flight mass spectrometer; we observe a broad, asymmetric profile that is peaked near 43,000 cm(-1). The theoretical cross section is determined from electronic potentials and transition dipole moments calculated using the relativistic configuration-interaction valence-bond and coupled-cluster methods. The electronic structure of DyCl(+) is extremely complex due to the presence of multiple open electronic shells, including the 4f(10) configuration. The molecule has nine attractive potentials with ionically bonded electrons and 99 repulsive potentials dissociating to a ground state Dy(+) ion and Cl atom. We explain the lack of symmetry in the cross section as due to multiple contributions from one-electron-dominated transitions between the vibrational ground state and several resolved repulsive excited states. PMID:26429013

  13. Photoionization and photofragmentation of the C60+ molecular ion

    NASA Astrophysics Data System (ADS)

    Baral, K. K.; Aryal, N. B.; Esteves-Macaluso, D. A.; Thomas, C. M.; Hellhund, J.; Lomsadze, R.; Kilcoyne, A. L. D.; Müller, A.; Schippers, S.; Phaneuf, R. A.

    2016-03-01

    Cross-section measurements are reported for single and double photoionization of C60+ ions in the photon energy range 18-150 eV accompanied by the loss of zero to seven pairs of carbon atoms, as well as for fragmentation without ionization resulting in loss of two to eight pairs of C atoms in the photon energy range 18-65 eV. Absolute measurements were performed by merging a beam of C60+ molecular ions with a beam of monochromatized synchrotron radiation. Product channels involving dissociation yielding smaller fullerene fragment ions account for nearly half of the total measured oscillator strength in this energy range. The sum of cross sections for the measured product channels is compared to a published calculation of the total photoabsorption cross section of neutral C60 based on time-dependent density-functional theory. This comparison and an accounting of oscillator strengths indicate that with the exception of C58+, the most important product channels resulting from photoabsorption were accounted for in the experiment. Threshold energies for the successive removal of carbon atom pairs accompanying photoionization are also determined from the measurements.

  14. Development of a Negative Hydrogen Ion Source for Spatial Beam Profile Measurement of a High Intensity Positive Ion Beam

    SciTech Connect

    Shinto, Katsuhiro; Wada, Motoi; Nishida, Tomoaki; Demura, Yasuhiro; Sasaki, Daichi; Tsumori, Katsuyoshi; Nishiura, Masaki; Kaneko, Osamu; Kisaki, Masashi; Sasao, Mamiko

    2011-09-26

    We have been developing a negative hydrogen ion (H{sup -} ion) source for a spatial beam profile monitor of a high intensity positive ion beam as a new diagnostic tool. In case of a high intensity continuous-wave (CW) deuteron (D{sup +}) beam for the International Fusion Materials Irradiation Facility (IFMIF), it is difficult to measure the beam qualities in the severe high radiation environment during about one-year cyclic operation period. Conventional techniques are next to unusable for diagnostics in the operation period of about eleven months and for maintenance in the one-month shutdown period. Therefore, we have proposed an active beam probe system by using a negative ion beam and started an experimental study for the proof-of-principle (PoP) of the new spatial beam profile monitoring tool. In this paper, we present the status of development of the H{sup -} ion source as a probe beam source for the PoP experiment.

  15. Design of ratiometric fluorescent probes based on arene-metal-ion interactions and their application to Cd(II) and hydrogen sulfide imaging in living cells.

    PubMed

    Takashima, Ippei; Kinoshita, Miyuki; Kawagoe, Ryosuke; Nakagawa, Saika; Sugimoto, Manabu; Hamachi, Itaru; Ojida, Akio

    2014-02-17

    Non-coordinative interactions between a metal ion and the aromatic ring of a fluorophore can act as a versatile sensing mechanism for the detection of metal ions with a large emission change of fluorophores. We report the design of fluorescent probes based on arene-metal-ion interactions and their biological applications. This study found that various probes having different fluorophores and metal binding units displayed significant emission redshift upon complexation with metal ions, such as Ag(I), Cd(II), Hg(II), and Pb(II). X-ray crystallography of the complexes confirmed that the metal ions were held in close proximity to the fluorophore to form an arene-metal-ion interaction. Electronic structure calculations based on TDDFT offered a theoretical basis for the sensing mechanism, thus showing that metal ions electrostatically modulate the energy levels of the molecular orbitals of the fluorophore. A fluorescent probe was successfully applied to the ratiometric detection of the uptake of Cd(II) ions and hydrogen sulfide (H2S) in living cells. These results highlight the utility of interactions between arene groups and metal ions in biological analyses.

  16. Operation Status of the J-PARC Negative Hydrogen Ion Source

    SciTech Connect

    Oguri, H.; Ikegami, K.; Ohkoshi, K.; Namekawa, Y.; Ueno, A.

    2011-09-26

    A cesium-free negative hydrogen ion source driven with a lanthanum hexaboride (LaB{sub 6}) filament is being operated without any serious trouble for approximately four years in J-PARC. Although the ion source is capable of producing an H{sup -} ion current of more than 30 mA, the current is routinely restricted to approximately 16 mA at present for the stable operation of the RFQ linac which has serious discharge problem from September 2008. The beam run is performed during 1 month cycle, which consisted of a 4-5 weeks beam operation and a few days down-period interval. At the recent beam run, approximately 700 h continuous operation was achieved. At every runs, the beam interruption time due to the ion source failure is a few hours, which correspond to the ion source availability of more than 99%. The R and D work is being performed in parallel with the operation in order to enhance the further beam current. As a result, the H{sup -} ion current of 61 mA with normalized rms emittance of 0.26 {pi}mm.mrad was obtained by adding a cesium seeding system to a J-PARC test ion source which has the almost same structure with the present J-PARC ion source.

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

    SciTech Connect

    Yukhimchuk, A.A.; Angilopov, V.V.; Apasov, V.A.

    2005-07-15

    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{sup +}, HT{sup +}, DT{sup +}, D{sub 2}H{sup +}, etc. At a several months DT{sup +} beam acceleration the tritium consumption was less than 108 Bq/hr. The intensity of a 58.2 MeV triton beam (T{sup +} ions) extracted from the cyclotron chamber was about 10 nA.

  18. Computer Simulations of Resonant Coherent Excitation of Heavy Hydrogen-Like Ions Under Planar Channeling

    NASA Astrophysics Data System (ADS)

    Babaev, A. A.; Pivovarov, Yu L.

    2010-04-01

    Resonant coherent excitation (RCE) of relativistic hydrogen-like ions is investigated by computer simulations methods. The suggested theoretical model is applied to the simulations of recent experiments on RCE of 390 MeV/u Ar17+ ions under (220) planar channeling in a Si crystal performed by T.Azuma et al at HIMAC (Tokyo). Theoretical results are in a good agreement with these experimental data and clearly show the appearance of the doublet structure of RCE peaks. The simulations are also extended to greater ion energies in order to predict the new RCE features at the future accelerator facility FAIR OSI and as an example, RCE of II GeV/u U91+ ions is considered in detail.

  19. Production of beam of negative hydrogen and deuterium ions from source with electron cyclotron resonance

    SciTech Connect

    Golovanivskii, K.S.; Dzhayamanna, K.; Dugar-Zhabon, V.D.

    1988-09-01

    The GELIOS-H/sup /minus// ion source is described; it has electron cyclotron resonance and is designed for generation of negative hydrogen and deuterium ions. The source consumes up to 100 W of microwave power at a frequency of 2.4 GHz and provides a stationary beam of H/sup /minus// ions of up to 1.5 mA and D/sup /minus// ions of up to 1.0 mA for an exit-aperture diameter of 6.2 mm and an extraction voltage of 4.5 kV. The life of the source is limited only by the life of the microwave generator.

  20. Electrostatic ion (hydrogen) cyclotron and ion acoustic wave instabilities in regions of upward field-aligned current and upward ion beams

    NASA Astrophysics Data System (ADS)

    Bergmann, R.

    1984-02-01

    An investigation is made into the stability of electrostatic hydrogen ion cyclotron and ion acoustic waves in a model plasma where an ion beam, population 2, and oppositely directed drifting electrons pass through a stationary ion background, population 1. The excited wave properties are then compared with the characteristics of the unstable modes observed on the S3-3 satellite. Three temperature regimes are studied: (1) Te greater than Ti2 much greater than Ti1, (2) Ti2 greater than Te not less than Ti1, and (3) Te approximately equal to Ti1 greater than Ti2. It is found that the ion beam acts as a free energy source only in regime 1. This regime is also highly unstable to the electrons as a free energy source. Unstable modes in regimes 2 and 3 seem to best satisfy the electrostatic hydrogen cyclotron wave (EHC) properties at 1 earth radius. For these cases the electrons are the free energy source, the beam supplies damping.

  1. Electrostatic ion (hydrogen) cyclotron and ion acoustic wave instabilities in regions of upward field-aligned current and upward ion beams

    NASA Technical Reports Server (NTRS)

    Bergmann, R.

    1984-01-01

    An investigation is made into the stability of electrostatic hydrogen ion cyclotron and ion acoustic waves in a model plasma where an ion beam, population 2, and oppositely directed drifting electrons pass through a stationary ion background, population 1. The excited wave properties are then compared with the characteristics of the unstable modes observed on the S3-3 satellite. Three temperature regimes are studied: (1) Te greater than Ti2 much greater than Ti1, (2) Ti2 greater than Te not less than Ti1, and (3) Te approximately equal to Ti1 greater than Ti2. It is found that the ion beam acts as a free energy source only in regime 1. This regime is also highly unstable to the electrons as a free energy source. Unstable modes in regimes 2 and 3 seem to best satisfy the electrostatic hydrogen cyclotron wave (EHC) properties at 1 earth radius. For these cases the electrons are the free energy source, the beam supplies damping.

  2. Excitation of broadband electrostatic noise and of hydrogen cyclotron waves by a perpendicular ion beam in multi-ion plasma

    NASA Astrophysics Data System (ADS)

    Malingre, M.; Pottelette, R.

    1985-05-01

    Results from the PORCUPINE experiment show that a perpendicular heavy ion beams, injected into an O(+) dominated plasma which contains a small concentration of H(+), induces a broadband electrostatic noise near the lower hybrid frequency and also discrete elecrostatic emissions at frequencies close to multiples of the hydrogen gyrofrequency. The dependence of these instabilities on the parameters characteristics of the beam-background plasma system is studied. It is shown that, provided the beam is of sufficiently high density and low temperature, the frequency range of the broadband noise extends continuously from zero frequency up to the lower hybrid frequency. In this case the harmonics of the hydrogen gyrofrequency are also excited but their growth rates are much lower than that of the broadband emission, up to two of three orders of magnitude for the first harmonics.

  3. Nitriles as directionally tolerant hydrogen bond acceptors: IR-UV ion depletion spectroscopy of benzenepropanenitrile and its hydrate clusters

    NASA Astrophysics Data System (ADS)

    Robertson, Patrick A.; Lobo, Isabella A.; Wilson, David J. D.; Robertson, Evan G.

    2016-09-01

    Benzenepropanenitrile (BPN) and its hydrate clusters are studied by R2PI and IR-UV ion-depletion spectroscopy in the CH/OH stretch regions, aided by theoretical calculations. A single water molecule binds to the terminal nitrile 'lone-pair' of the anti-BPN host, but there is also evidence for a side-type structure with OH donating to the nitrile π-electrons. In the gauche-BPN cluster, water is located at an intermediate angle that facilitates O⋯HC(ortho) interaction. A wide range of attachment angles is possible, as the intrinsic preference for linear hydrogen bonding is mediated by additional CH⋯O interactions that depend on molecular geometry near the nitrile group.

  4. Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride

    SciTech Connect

    Rozsalyi, E.; Vibok, A.; Bene, E.; Halasz, G. J.; Bacchus-Montabonel, M. C.

    2011-05-15

    Ab initio quantum chemistry molecular calculations followed by a semiclassical dynamical treatment in the keV collision energy range have been developed for the study of the charge-transfer process in collisions of C{sup 2+} ions with hydrogen chloride. The mechanism has been investigated in detail in connection with avoided crossings between states involved in the reaction. A simple mechanism driven by a strong nonadiabatic coupling matrix element has been pointed out for this process. A comparative analysis with the halogen fluoride target corresponding to a similar electronic configuration shows a quite different charge-transfer mechanism leading to a very different behavior of the cross sections. Such behavior may be correlated to specific nonadiabatic interactions observed in these collision systems.

  5. Polymerization Effect of Electrolytes on Hydrogen-Bonding Cryoprotectants: Ion–Dipole Interactions between Metal Ions and Glycerol

    PubMed Central

    2015-01-01

    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. PMID:25405831

  6. Hydrogen Bonding and Related Properties in Liquid Water: A Car-Parrinello Molecular Dynamics Simulation Study.

    PubMed

    Guardia, Elvira; Skarmoutsos, Ioannis; Masia, Marco

    2015-07-23

    The local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around water molecules have been found to be strongly dependent on the number of hydrogen bonds formed by each molecule, revealing also the existence of local structural heterogeneities in the structure of the liquid. The results obtained have also revealed the strong effect of the local hydrogen-bonding network on the local tetrahedral structure and entropy. The investigation of the dynamics of the local hydrogen-bonding network in liquid water has shown that this network is very labile, and the hydrogen bonds break and reform very rapidly. Nevertheless, it has been found that the hydrogen-bonding states associated with the formation of four hydrogen bonds by a water molecule exhibit the largest survival probability and corresponding lifetime. The reorientational motions of water molecules have also been found to be strongly dependent on their initial hydrogen-bonding state. Finally, the dependence of the librational and vibrational modes of water molecules on the local hydrogen-bonding network has been carefully examined, revealing a significant effect upon the libration and bond-stretching peak frequencies. The calculated low frequency peaks come in agreement with previously reported interpretations of the experimental low-frequency Raman spectrum of liquid water.

  7. Structural and energy properties of interstitial molecular hydrogen in single-crystal silicon

    SciTech Connect

    Melnikov, V. V.

    2015-06-15

    The structural and energy characteristics of interstitial molecular hydrogen in single-crystal silicon are theoretically studied. The dependence of the potential energy of the system on the position and orientation of the interstitial defect is investigated, and the mechanism of interaction of a hydrogen molecule with a silicon crystal is considered. A three-dimensional model is employed to calculate the energy spectrum of H{sub 2} in Si, and the obtained dispersion law is analyzed.

  8. Vibrationally resolved charge transfer of O{sup 3+} with molecular hydrogen

    SciTech Connect

    Wang, J.G.; Stancil, P.C.; Turner, A.R.; Cooper, D.L.

    2004-06-01

    Charge transfer due to collisions of ground state O{sup 3+}(2s{sup 2}2p {sup 2}P{sup o}) ions with molecular hydrogen are investigated using the quantum-mechanical molecular-orbital (QMO) coupled-channel method. The QMO calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach for a representative range of orientation angles and diatom internuclear separations. Vibrationally resolved cross sections for nondissociative single electron capture are obtained for energies between 0.1 eV/u and 10 keV/u for H{sub 2} in its ground vibrational level using the infinite order sudden approximation (IOSA). Two further approximations are considered in which the electronic radial couplings are assumed to be independent of the diatom stretching. In the first case, vibrational motion is taken into account by multiplying the electronic radial couplings by Franck-Condon (FC) ionization factors while in the second, vibrational motion is completely neglected. We refer to these two approaches as the vibrational sudden approximation (VSA) and the electronic approximation (EA), respectively. In the latter, the resulting cross sections for electronic transitions are multiplied by FC factors to obtain relative vibrationally resolved cross sections which are independent of the collision energy (the centroid approximation). Comparison with existing experimental data for total and electronic state-selective cross sections shows best agreement with IOSA and VSA, but discrepancies for EA. The triplet-singlet electronic cross section ratio reveals a departure at low collision energies from the statistical value.

  9. Development of spectrally selective imaging system for negative hydrogen ion source

    SciTech Connect

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

    2014-02-15

    A spectrally selective imaging system has been developed to obtain a distribution of H{sub α} emissions at the extraction region in a hydrogen negative ion source. The diagnostic system consisted of an aspherical lens, optical filters, a fiber image conduit, and a charge coupled device detector was installed on the 1/3-scaled hydrogen negative ion source in the National Institute for Fusion Science. The center of sight line passes beside the plasma grid (PG) surface with the distance of 11 mm, and the viewing angle has coverage 35 mm from the PG surface. Two dimensional H{sub α} distribution in the range up to 20 mm from the PG surface was clearly observed. The reduction area for H{sub α} emission caused by beam extraction was widely distributed in the extraction region near the PG surface.

  10. Effect of hydrogen passivation on the photoluminescence of Tb ions in silicon rich silicon oxide films

    NASA Astrophysics Data System (ADS)

    Zatryb, G.; Klak, M. M.; Wojcik, J.; Misiewicz, J.; Mascher, P.; Podhorodecki, A.

    2015-12-01

    In this work, silicon-rich silicon oxide films containing terbium were prepared by means of plasma enhanced chemical vapor deposition. The influence of hydrogen passivation on defects-mediated non-radiative recombination of excited Tb3+ ions was investigated by photoluminescence, photoluminescence excitation, and photoluminescence decay measurements. Passivation was found to have no effect on shape and spectral position of the excitation spectra. In contrast, a gradual increase in photoluminescence intensity and photoluminescence decay time was observed upon passivation for the main 5D4-7F5 transition of Tb3+ ions. This observation was attributed to passivation of non-radiative recombination defects centers with hydrogen. It was found that the number of emitted photons increases upon passivation as a result of two effects: (1) longer Tb3+ lifetime in the 5D4 excited state and (2) optical activation of new Tb3+ emitters. The obtained results were discussed and compared with other experimental reports.

  11. Radiofrequency hydrogen ion source with permanent magnets providing axial magnetic field

    SciTech Connect

    Oikawa, Kohei Saito, Yuta; Komizunai, Shota; Takahashi, Kazunori; Ando, Akira

    2014-02-15

    Uniform axial magnetic field of about 70 G is applied to a radiofrequency (rf) hydrogen ion source by arrays of permanent magnets. The plasma density and electron temperature downstream of the source and near the magnetic filter are compared with those in the previously described ion source, where the axial field has been applied by two solenoids. The source is operated at ∼350 kHz and above 10 kW rf power with a field-effect-transistor-based invertor power supply in 1.5 Pa hydrogen. The results show that the plasma density of ∼10{sup 19} m{sup −3} near the source exit and ∼10{sup 18} m{sup −3} near the magnetic filter can be obtained, which are higher than those with the solenoids.

  12. Radiofrequency hydrogen ion source with permanent magnets providing axial magnetic field

    NASA Astrophysics Data System (ADS)

    Oikawa, Kohei; Saito, Yuta; Komizunai, Shota; Takahashi, Kazunori; Ando, Akira

    2014-02-01

    Uniform axial magnetic field of about 70 G is applied to a radiofrequency (rf) hydrogen ion source by arrays of permanent magnets. The plasma density and electron temperature downstream of the source and near the magnetic filter are compared with those in the previously described ion source, where the axial field has been applied by two solenoids. The source is operated at ˜350 kHz and above 10 kW rf power with a field-effect-transistor-based invertor power supply in 1.5 Pa hydrogen. The results show that the plasma density of ˜1019 m-3 near the source exit and ˜1018 m-3 near the magnetic filter can be obtained, which are higher than those with the solenoids.

  13. Radiofrequency hydrogen ion source with permanent magnets providing axial magnetic field.

    PubMed

    Oikawa, Kohei; Saito, Yuta; Komizunai, Shota; Takahashi, Kazunori; Ando, Akira

    2014-02-01

    Uniform axial magnetic field of about 70 G is applied to a radiofrequency (rf) hydrogen ion source by arrays of permanent magnets. The plasma density and electron temperature downstream of the source and near the magnetic filter are compared with those in the previously described ion source, where the axial field has been applied by two solenoids. The source is operated at ∼350 kHz and above 10 kW rf power with a field-effect-transistor-based invertor power supply in 1.5 Pa hydrogen. The results show that the plasma density of ∼10(19) m(-3) near the source exit and ∼10(18) m(-3) near the magnetic filter can be obtained, which are higher than those with the solenoids.

  14. Molecular metal-Oxo catalysts for generating hydrogen from water

    SciTech Connect

    Long, Jeffrey R; Chang, Christopher J; Karunadasa, Hemamala I

    2015-02-24

    A composition of matter suitable for the generation of hydrogen from water is described, the positively charged cation of the composition having the general formula [(PY5W.sub.2)MO].sup.2+, wherein PY5W.sub.2 is (NC.sub.5XYZ)(NC.sub.5H.sub.4).sub.4C.sub.2W.sub.2, M is a transition metal, and W, X, Y, and Z can be H, R, a halide, CF.sub.3, or SiR.sub.3, where R can be an alkyl or aryl group. The two accompanying counter anions, in one embodiment, can be selected from the following Cl.sup.-, I.sup.-, PF.sub.6.sup.-, and CF.sub.3SO.sub.3.sup.-. In embodiments of the invention, water, such as tap water containing electrolyte or straight sea water can be subject to an electric potential of between 1.0 V and 1.4 V relative to the standard hydrogen electrode, which at pH 7 corresponds to an overpotential of 0.6 to 1.0 V, with the result being, among other things, the generation of hydrogen with an optimal turnover frequency of ca. 1.5 million mol H.sub.2/mol catalyst per h.

  15. Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO2(110)

    SciTech Connect

    Chen, Long; Li, Zhenjun; Smith, R. Scott; Kay, Bruce D.; Dohnalek, Zdenek

    2014-04-16

    Understanding hydrogen formation on TiO2 surfaces is of great importance as it could provide fundamental insight into water splitting for hydrogen production using solar energy. In this work, hydrogen formation from glycols having different numbers of methyl end-groups have been studied using temperature pro-grammed desorption on reduced, hydroxylated, and oxidized TiO2(110) surfaces. The results from OD-labeled glycols demon-strate that gas-phase molecular hydrogen originates exclusively from glycol hydroxyl groups. The yield is controlled by a combi-nation of glycol coverage, steric hindrance, TiO2(110) order and the amount of subsurface charge. Combined, these results show that proximal pairs of hydroxyl aligned glycol molecules and subsurface charge are required to maximize the yield of this redox reaction. These findings highlight the importance of geometric and electronic effects in hydrogen formation from adsorbates on TiO2(110).

  16. Autotrophic growth of Acidithiobacillus ferrooxidans by oxidation of molecular hydrogen using a gas-liquid contactor.

    PubMed

    Kai, Takami; Nagano, Tatsuki; Fukumoto, Tomonori; Nakajima, Masaya; Takahashi, Takeshige

    2007-01-01

    The iron-oxidizing bacterium, Acidithiobacillus ferrooxidans, was cultivated on a medium without ferrous iron. Molecular hydrogen and air were supplied to the medium. It was found that A. ferrooxidans could grow with hydrogen in the pH range between 2.0 and 3.5. A trickle-bed contactor was used to increase the dissolution rate of hydrogen. The doubling time was increased and the cell concentration reached 4.0 x 10(9) cells ml(-1) after 6 days. When the cells taken from the hydrogen medium were transferred back into the medium containing ferrous iron, the growth rate and the iron-oxidizing ability were the same as the predictions assuming that the microorganism grown with hydrogen was A. ferrooxidans.

  17. Hydrogen ion dynamics in human red blood cells.

    PubMed

    Swietach, Pawel; Tiffert, Teresa; Mauritz, Jakob M A; Seear, Rachel; Esposito, Alessandro; Kaminski, Clemens F; Lew, Virgilio L; Vaughan-Jones, Richard D

    2010-12-15

    Our understanding of pH regulation within red blood cells (RBCs) has been inferred mainly from indirect experiments rather than from in situ measurements of intracellular pH (pH(i)). The present work shows that carboxy-SNARF-1, a pH fluorophore, when used with confocal imaging or flow cytometry, reliably reports pH(i) in individual, human RBCs, provided intracellular fluorescence is calibrated using a 'null-point' procedure. Mean pH(i) was 7.25 in CO(2)/HCO(3)(-)-buffered medium and 7.15 in Hepes-buffered medium, and varied linearly with extracellular pH (slope of 0.77). Intrinsic (non-CO(2)/HCO(3)(-)-dependent) buffering power, estimated in the intact cell (85 mmol (l cell)(-1) (pH unit)(-1) at resting pH(i)), was somewhat higher than previous estimates from cell lysates (50-70 mmol (l cell)(-1) (pH unit)(-1)). Acute displacement of pH(i) (superfusion of weak acids/bases) triggered rapid pH(i) recovery. This was mediated via membrane Cl(-)/HCO(3)(-) exchange (the AE1 gene product), irrespective of whether recovery was from an intracellular acid or base load, and with no evident contribution from other transporters such as Na(+)/H(+) exchange. H(+)-equivalent flux through AE1 was a linear function of [H(+)](i) and reversed at resting pH(i), indicating that its activity is not allosterically regulated by pH(i), in contrast to other AE isoforms. By simultaneously monitoring pH(i) and markers of cell volume, a functional link between membrane ion transport, volume and pH(i) was demonstrated. RBC pH(i) is therefore tightly regulated via AE1 activity, but modulated during changes of cell volume. A comparable volume-pH(i) link may also be important in other cell types expressing anion exchangers. Direct measurement of pH(i) should be useful in future investigations of RBC physiology and pathology. PMID:20962000

  18. Ab initio molecular dynamics: Relationship between structural phases and the sound velocity in dense hydrogen

    NASA Astrophysics Data System (ADS)

    Guerrero, Carlo L.; Cuesta-Lopez, Santiago; Perlado, Jose M.

    2014-10-01

    The phase diagram and the possible stable structures of molecular solid hydrogen are intriguing physical phenomena that still remain to be fully unveiled. Particularly, its transition to metallic hydrogen at high pressures is currently a hot topic of discussion. This letter reports a simulation method that links the ab initio, quantum molecular dynamic and mechanical properties calculations to study the relation between the structural phase transitions and sound velocity in solid molecular hydrogen. The pressure range studied is from 0.1 GPa to 180 GPa, at 15 K temperature, thereby our aim is to simulate the conditions of manufacture, handling and early stages of compression of the target fuel used in confinement inertial fusion. Phase I degeneration below 1 GPa is discussed.

  19. Spectroscopic study of photon, ion and electron stimulated molecular synthesis in astrophysical ices

    NASA Astrophysics Data System (ADS)

    Dawes, Anita

    :CO2 ices. Particular attention is paid to the infrared band profile of CO in each of the irradiation experiments. The CO band profile shows a great degree of complexity, particularly in the carbon ion implantation experiments in H2O. Differences in the types and yields of molecular products formed and their infrared band profiles in ion and photon irradiated ices suggest different chemical and physical processes taking place. Trial experiments of VUV synchrotron photoabsorption experiments of H2O and NH3 ices are also described. Results reveal a blueshift of 20 - 25 nm in the peak absorption of the first excited electronic state, observed in both species, and is attributed to the effect of hydrogen bonding. The thesis ends with suggestions of the possible modifications to the apparatus and plans for future work.

  20. Molecular dynamics simulation of reactive ion etching of Si by energetic Cl ions

    SciTech Connect

    Hanson, D.E.; Voter, A.F.; Kress, J.D.

    1997-10-01

    We report results from molecular dynamics simulations of the etching of a Si surface by energetic Cl atoms (15eV{le}E{le}200eV). We find that the energy dependence of the Si yield (number of Si atoms desorbed per incident Cl ion) is in reasonable agreement with recent experiments and with previous simulations performed up to 50 eV. We also investigate the variation of the Si yield with the impact angle of incidence, the stoichiometry of the desorbed material, and the effect of a thermal background Cl flux to the surface in the presence of an ion flux at 50 eV. Surface roughening due to etching was observed and the calculated rms roughness is in reasonable agreement with experiments. {copyright} {ital 1997 American Institute of Physics.}

  1. Possible Fault Control of Hydrogen Ion Concentrations Near Schiaparelli Crater, Mars

    NASA Technical Reports Server (NTRS)

    Clevy, J. R.; Kattenhorn, S. A.

    2005-01-01

    Epithermal neutron flux maps of the equatorial region near Schiaparelli Crater in Mars eastern hemisphere indicate hydrogen ion concentrations in the shallow subsurface. Published maps of these hydrogen concentrations reveal anomalous linear concentrations of hydrogen with a northeast to southwest trend. The width and trend of these linear anomalies matches the width and trend of the graben between Scylla Scopulus and Charybdis Scopulus further to the south, west of Hellas Basin. These concentrations are believed to indicate locations of subsurface water ice. As such, the flux maps pinpoint locations where quantities of water may intermittently exist today or where liquid water may have pooled in the past. The possibility of life existing on Mars, either in the distant past or at present, depends on the availability of liquid water.

  2. Study of a polarized hydrogen ion source with deuterium plasma ionizer

    SciTech Connect

    Belov, A.S.; Derevyankin, G.E.; Dudnikov, V.G.; Klenov, V.S.; Nechaeva, L.P.; Plohinsky, Y.V.; Vasil`ev, G.A.; Yakushev, V.P.

    1995-07-15

    A description of the atomic beam polarized hydrogen ion source developed at the INR in Moscow is given. It is capable of producing polarized 100 {mu}sec long H{sup +} beams with currents up to 6 {mu}A. The beam is 85% polarized and has a normal emittance of 2{pi} mm mrad. Additionally polarized H{sup {minus}} beams have currents up to 200 {mu}A and normalized emittance 2.2 {pi} mm mrad. (AIP)

  3. Solar Wind Charge Exchange Studies Of Highly Charged Ions On Atomic Hydrogen

    SciTech Connect

    Draganic, I. N.; Havener, C. C.; Seely, D. G.; McCammon, D.

    2011-06-01

    Accurate studies of low-energy charge exchange (CX) are critical to understanding underlying soft X-ray radiation processes in the interaction of highly charged ions from the solar wind with the neutral atoms and molecules in the heliosphere, cometary comas, planetary atmospheres, interstellar winds, etc.. Particularly important are the CX cross sections for bare, H-like, and He-like ions of C, N, O and Ne, which are the dominant charge states for these heavier elements in the solar wind. Absolute total cross sections for single electron capture by H-like ions of C, N, O and fully-stripped O ions from atomic hydrogen have been measured in an expanded range of relative collision energies (5 eV/u-20 keV/u) and compared to previous H-oven measurements. The present measurements are performed using a merged-beams technique with intense highly charged ion beams extracted from a 14.5 GHz ECR ion source installed on a high voltage platform at the Oak Ridge National Laboratory. For the collision energy range of 0.3 keV/u-3.3 keV/u, which corresponds to typical ion velocities in the solar wind, the new measurements are in good agreement with previous H-oven measurements. The experimental results are discussed in detail and compared with theoretical calculations where available.

  4. Solar Wind Charge Exchange Studies of Highly Charged Ions on Atomic Hydrogen

    SciTech Connect

    Draganic, Ilija N; Seely, D. G.; McCammon, D; Havener, Charles C

    2011-01-01

    Accurate studies of low energy charge exchange (CX) are critical to understanding underlying soft X ray radiation processes in the interaction of highly charged ions from the solar wind with the neutral atoms and molecules in the heliosphere, cometary comas, planetary atmospheres, interstellar winds, etc.. Particularly important are the CX cross sections for bare, H like, and He like ions of C, N, O and Ne, which are the dominant charge states for these heavier elements in the solar wind. Absolute total cross sections for single electron capture by H like ions of C, N, O and fully stripped O ions from atomic hydrogen have been measured in an expanded range of relative collision energies (5 eV u 20 keV u) and compared to previous H oven measurements. The present measurements are performed using a merged beams technique with intense highly charged ion beams extracted from a 14.5 GHz ECR ion source installed on a high voltage platform at the Oak Ridge National Laboratory. For the collision energy range of 0.3 keV u 3.3 keV u, which corresponds to typical ion velocities in the solar wind, the new measurements are in good agreement with previous H oven measurements. The experimental results are discussed in detail and compared with theoretical calculations where available.

  5. Cluster ion beam profiling of organics by secondary ion mass spectrometry--does sodium affect the molecular ion intensity at interfaces?

    PubMed

    Green, Felicia M; Gilmore, Ian S; Seah, Martin P

    2008-12-01

    The use of cluster ion beam sputtering for depth profiling organic materials is of growing technological importance and is a very active area of research. At the 44th IUVSTA Workshop on "Sputtering and Ion Emission by Cluster Ion Beams", recent results were presented of a cluster ion beam depth profile of a thin organic molecular layer on a silicon wafer substrate. Those data showed that the intensity of molecular secondary ions is observed to increase at the interface and this was explained in terms of the higher stopping power in the substrate and a consequently higher sputtering yield and even higher secondary ion molecular sputtering yield. An alternative hypothesis was postulated in the workshop discussion which may be paraphrased as: "under primary ion bombardment of an organic layer, mobile ions such as sodium may migrate to the interface with the inorganic substrate and this enhancement of the sodium concentration increases the ionisation probability, so increasing the molecular ion yield observed at the interface". It is important to understand if measurement artefacts occur at interfaces for quantification as these are of great technological relevance - for example, the concentration of drug in a drug delivery system. Here, we evaluate the above hypothesis using a sample that exhibits regions of high and low sodium concentration at both the organic surface and the interface with the silicon wafer substrate. There is no evidence to support the hypothesis that the probability of molecular secondary ion ionisation is related to the sodium concentration at these levels. PMID:19039819

  6. Molecular Hydrogen as an Emerging Therapeutic Medical Gas for Neurodegenerative and Other Diseases

    PubMed Central

    Ohno, Kinji; Ito, Mikako; Ichihara, Masatoshi; Ito, Masafumi

    2012-01-01

    Effects of molecular hydrogen on various diseases have been documented for 63 disease models and human diseases in the past four and a half years. Most studies have been performed on rodents including two models of Parkinson's disease and three models of Alzheimer's disease. Prominent effects are observed especially in oxidative stress-mediated diseases including neonatal cerebral hypoxia; Parkinson's disease; ischemia/reperfusion of spinal cord, heart, lung, liver, kidney, and intestine; transplantation of lung, heart, kidney, and intestine. Six human diseases have been studied to date: diabetes mellitus type 2, metabolic syndrome, hemodialysis, inflammatory and mitochondrial myopathies, brain stem infarction, and radiation-induced adverse effects. Two enigmas, however, remain to be solved. First, no dose-response effect is observed. Rodents and humans are able to take a small amount of hydrogen by drinking hydrogen-rich water, but marked effects are observed. Second, intestinal bacteria in humans and rodents produce a large amount of hydrogen, but an addition of a small amount of hydrogen exhibits marked effects. Further studies are required to elucidate molecular bases of prominent hydrogen effects and to determine the optimal frequency, amount, and method of hydrogen administration for each human disease. PMID:22720117

  7. Storage of molecular hydrogen in B-N cage: energetics and thermal stability.

    PubMed

    Sun, Qiang; Wang, Qian; Jena, Puru

    2005-07-01

    Using first principles theory based on density functional formulation we have studied the energetics and thermal stability of storing hydrogen in B-N-based nanostructures. We show that hydrogen molecule enters through the hexagonal face of the B36N36 cage and prefers to remain inside the cage in molecular form. The energy barriers for the hydrogen molecule to enter into or escape from the cage are respectively 1.406 eV and 1.516 eV. As the concentration of hydrogen inside the cage increases, the cage expands and the bond length of the hydrogen molecule contracts, resulting in significant energy cost. At zero temperature, up to 18 hydrogen molecules can be stored inside a B36N36 cage corresponding to a gravimetric density of 4 wt %. However, molecular dynamics simulation by using Nose algorithm at room temperature (T = 300 K) indicates that high weight percentage hydrogen storage cannot be achieved in B-N cage structures and thus these materials may not be good for practical applications.

  8. Tunable Molecular MoS2 Edge-Site Mimics for Catalytic Hydrogen Production.

    PubMed

    Garrett, Benjamin R; Polen, Shane M; Click, Kevin A; He, Mingfu; Huang, Zhongjie; Hadad, Christopher M; Wu, Yiying

    2016-04-18

    Molybdenum sulfides represent state-of-the-art, non-platinum electrocatalysts for the hydrogen evolution reaction (HER). According to the Sabatier principle, the hydrogen binding strength to the edge active sites should be neither too strong nor too weak. Therefore, it is of interest to develop a molecular motif that mimics the catalytic sites structurally and possesses tunable electronic properties that influence the hydrogen binding strength. Furthermore, molecular mimics will be important for providing mechanistic insight toward the HER with molybdenum sulfide catalysts. In this work, a modular method to tune the catalytic properties of the S-S bond in MoO(S2)2L2 complexes is described. We studied the homogeneous electrocatalytic hydrogen production performance metrics of three catalysts with different bipyridine substitutions. By varying the electron-donating abilities, we present the first demonstration of using the ligand to tune the catalytic properties of the S-S bond in molecular MoS2 edge-site mimics. This work can shed light on the relationship between the structure and electrocatalytic activity of molecular MoS2 catalysts and thus is of broad importance from catalytic hydrogen production to biological enzyme functions. PMID:27022836

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

    SciTech Connect

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

    2015-08-21

    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{sup −} surface generation mechanisms on the implanted samples in hydrogen plasma were investigated, and the stability of the H{sup −} 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.

  10. Ion and laser microprobes applied to the measurement of corrosion-produced hydrogen on a microscopic scale

    NASA Technical Reports Server (NTRS)

    Gray, H. R.

    1971-01-01

    An ion microprobe and a laser microprobe were used to measure concentrations of corrosion-produced hydrogen on a microscopic scale. Hydrogen concentrations of several thousand ppm were measured by both analytical techniques below the fracture surfaces of hot-salt stress-corroded titanium alloy specimens. This segregation of hydrogen below fracture surfaces supports a previously proposed theory that corrosion-produced hydrogen is responsible for hot-salt stress-corrosion embrittlement and cracking of titanium alloys. These advanced analytical techniques suggest great potential for many areas of stress-corrosion and hydrogen embrittlement research, quality control, and field inspection applications.

  11. Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation.

    PubMed

    Mazzola, Guglielmo; Yunoki, Seiji; Sorella, Sandro

    2014-03-19

    The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular dynamics based on the quantum Monte Carlo method, which can describe accurately the electronic correlation and treat a large number of hydrogen atoms, allowing a realistic and reliable prediction of thermodynamic properties. We find that the molecular liquid phase is unexpectedly stable, and the transition towards a fully atomic liquid phase occurs at much higher pressure than previously believed. The old standing problem of low-temperature atomization is, therefore, still far from experimental reach.

  12. Ion and Molecular Recognition Using Aryl–Ethynyl Scaffolding

    PubMed Central

    Vonnegut, Chris L.; Tresca, Blakely W.

    2015-01-01

    The aryl–ethynyl linkage has been extensively employed in the construction of hosts for a variety of guests. Uses range from ion detection (e.g., of metal cations in the environment or industrial waste and of anions prevalent in nature), to molecular mimics for biological systems, and to applications targeting future safety issues (such as CO2 capture and indicators for the manufacture of chemical weapons). This Focus Review examines the utilization of the aryl–ethynyl linkage in engineering host molecules for a variety of different guests, and how the alkyne unit plays an integral part as both a rigid scaffolding section in host geometry design as well as a linker to allow conjugative communication between discrete π-electron systems. PMID:25586943

  13. Molecular ions in the protostellar shock L1157-B1

    NASA Astrophysics Data System (ADS)

    Podio, L.; Lefloch, B.; Ceccarelli, C.; Codella, C.; Bachiller, R.

    2014-05-01

    Aims: We perform a complete census of molecular ions with an abundance greater than ~10-10 in the protostellar shock L1157-B1. This allows us to study the ionisation structure and chemistry of the shock. Methods: An unbiased high-sensitivity survey of L1157-B1 performed with the IRAM-30 m and Herschel/HIFI as part of the CHESS and ASAI large programmes allows searching for molecular ions emission. Then, by means of a radiative transfer code in the large velocity gradient approximation, the gas physical conditions and fractional abundances of molecular ions are derived. The latter are compared with estimates of steady-state abundances in the cloud and their evolution in the shock calculated with the chemical model Astrochem. Results: We detect emission from HCO+, H13CO+, N2H+, HCS+, and for the first time in a shock, from HOCO+ and SO+. The bulk of the emission peaks at blue-shifted velocity, ~0.5-3 km s -1 with respect to systemic, has a width of ~3-7 km s-1 and is associated with the outflow cavities (Tkin ~ 20-70 K, nH2 ~ 105 cm-3). A high-velocity component up to -40 km s-1, associated with the primary jet, is detected in the HCO+ 1-0 line. Observed HCO+ and N2H+ abundances (XHCO+ ~ 0.7-3 × 10-8, XN2H+ ~ 0.4-8 × 10-9) agree with steady-state abundances in the cloud and with their evolution in the compressed and heated gas in the shock for cosmic rays ionisation rate ζ = 3 × 10-16 s-1. HOCO+, SO+, and HCS+ observed abundances (XHOCO+ ~ 10-9, XSO+ ~ 8 × 10-10, XHCS+ ~ 3-7 × 10-10), instead, are 1-2 orders of magnitude larger than predicted in the cloud; on the other hand, they are strongly enhanced on timescales shorter than the shock age (~2000 years) if CO2, S or H2S, and OCS are sputtered off the dust grains in the shock. Conclusions: The performed analysis indicates that HCO+ and N2H+ are a fossil record of pre-shock gas in the outflow cavity, whilst HOCO+, SO+, and HCS+ are effective shock tracers that can be used to infer the amount of CO2 and sulphur

  14. Dissociative excitation of molecular hydrogen by electron impact.

    NASA Technical Reports Server (NTRS)

    Misakian, M.; Zorn, J. C.

    1972-01-01

    A pulsed electron beam was employed in the experiment to excite a diffuse gas of hydrogen molecules. The energy resolution of the electron gun permitted careful measurements of the thresholds for the production of slow and fast H(2s) atoms. The experiment was conducted in a vacuum system that facilitated a systematic study of the angular distribution of the fragments in the dissociative excitation process. The results permit the identification of the several excited states that are involved in the production of the H(2s) fragments.

  15. Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate

    PubMed Central

    Su, Ping; Song, Xue-gang; Sun, Ren-qiang; Xu, Xing-man

    2016-01-01

    The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-tri­nitro­phenolate–1H-pyrazole (1/1)], H(C3H4N2)2 +·C6H2N3O7 −, consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H⋯N hydrogen bond is disordered over both symmetry-unique pyrazole mol­ecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H⋯(O,O) hydrogen bonds. In addition, weak C—H⋯O hydrogen bonds link inversion-related chains, forming columns along [100]. PMID:27308060

  16. Electron-Impact Dissociation of Hydrocarbon Molecular Ions

    SciTech Connect

    Bannister, Mark E; Schultz, David Robert

    2014-01-01

    Absolute cross sections for electron-impact dissociation of CH_x^+ (x=1,2,3) producing CH_y^+ (y=0,1,2) fragment ions were measured in the 3-100 eV range using a crossed electron-ion beams technique with total uncertainties of about 11% near the cross section peaks. For CH^+ dissociation, although the measured energy dependence agrees well with two sets of storage ring measurements, the magnitude of the present results lies about 15% to 25% below the other results at the cross section peak near 40 eV. For dissociation of CH_2^+, the cross sections are nearly identical for energies above 15 eV, but they are dramatically different at lower energies. The CH^+ channel exhibits a strong peak rising from an observed threshold of about 6 eV; the C^+ channel is relatively flat down to the lowest measured energy. For dissociation of CH_3^+ and CD_3^+, good agreement is found with other results reported for the CH^+ fragment, but some differences are found for the CD_2^+ and C^+ fragments. A pilot study has also been undertaken to assess the feasibility of applying a molecular dynamics approach to treat the full range of electron-hydrocarbon dissociation processes, especially for energies above a few eV, in order to provide an overarching theoretical model that can be readily applied. Comparison with the experimental data for CH^+ shows favorable agreement.

  17. Polarizabilities and Other Properties of the td Muons Molecular Ion

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Drachman, Richard J.; Fisher, Richard R. (Technical Monitor)

    2001-01-01

    Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

  18. Molecular lanthanide single-ion magnets: from bulk to submonolayers.

    PubMed

    Dreiser, J

    2015-05-13

    Single-ion magnets (SIMs) are mononuclear molecular complexes exhibiting slow relaxation of magnetization. They are currently attracting a lot of interest because of potential applications in spintronics and quantum information processing. However, exploiting SIMs in, e.g. molecule-inorganic hybrid devices requires a fundamental understanding of the effects of molecule-substrate interactions on the SIM magnetic properties. In this review the properties of lanthanide SIMs in the bulk crystalline phase and deposited on surfaces in the (sub)monolayer regime are discussed. As a starting point trivalent lanthanide ions in a ligand field will be described, and the challenges in characterizing the ligand field are illustrated with a focus on several spectroscopic techniques which are able to give direct information on the ligand-field split energy levels. Moreover, the dominant mechanisms of magnetization relaxation in the bulk phase are discussed followed by an overview of SIMs relevant for surface deposition. Further, a short introduction will be given on x-ray absorption spectroscopy, x-ray magnetic circular dichroism and scanning tunneling microscopy. Finally, the recent experiments on surface-deposited SIMs will be reviewed, along with a discussion of future perspectives.

  19. Ab initio molecular dynamics calculations of ion hydration free energies

    SciTech Connect

    Leung, Kevin; Rempe, Susan B.; Lilienfeld, O. Anatole von

    2009-05-28

    We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or '{lambda}-path' technique to compute the intrinsic hydration free energies of Li{sup +}, Cl{sup -}, and Ag{sup +} ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential ({phi}) contributions, we obtain absolute AIMD hydration free energies ({Delta}G{sub hyd}) within a few kcal/mol, or better than 4%, of Tissandier et al.'s [J. Phys. Chem. A 102, 7787 (1998)] experimental values augmented with the SPC/E water model {phi} predictions. The sums of Li{sup +}/Cl{sup -} and Ag{sup +}/Cl{sup -} AIMD {Delta}G{sub hyd}, which are not affected by surface potentials, are within 2.6% and 1.2 % of experimental values, respectively. We also report the free energy changes associated with the transition metal ion redox reaction Ag{sup +}+Ni{sup +}{yields}Ag+Ni{sup 2+} in water. The predictions for this reaction suggest that existing estimates of {Delta}G{sub hyd} for unstable radiolysis intermediates such as Ni{sup +} may need to be extensively revised.

  20. Molecular dynamics simulations of water within models of ion channels.

    PubMed Central

    Breed, J; Sankararamakrishnan, R; Kerr, I D; Sansom, M S

    1996-01-01

    The transbilayer pores formed by ion channel proteins contain extended columns of water molecules. The dynamic properties of such waters have been suggested to differ from those of water in its bulk state. Molecular dynamics simulations of ion channel models solvated within and at the mouths of their pores are used to investigate the dynamics and structure of intra-pore water. Three classes of channel model are investigated: a) parallel bundles of hydrophobic (Ala20) alpha-helices; b) eight-stranded hydrophobic (Ala10) antiparallel beta-barrels; and c) parallel bundles of amphipathic alpha-helices (namely, delta-toxin, alamethicin, and nicotinic acetylcholine receptor M2 helix). The self-diffusion coefficients of water molecules within the pores are reduced significantly relative to bulk water in all of the models. Water rotational reorientation rates are also reduced within the pores, particularly in those pores formed by alpha-helix bundles. In the narrowest pore (that of the Ala20 pentameric helix bundle) self-diffusion coefficients and reorientation rates of intra-pore waters are reduced by approximately an order of magnitude relative to bulk solvent. In Ala20 helix bundles the water dipoles orient antiparallel to the helix dipoles. Such dipole/dipole interaction between water and pore may explain how water-filled ion channels may be formed by hydrophobic helices. In the bundles of amphipathic helices the orientation of water dipoles is modulated by the presence of charged side chains. No preferential orientation of water dipoles relative to the pore axis is observed in the hydrophobic beta-barrel models. Images FIGURE 1 FIGURE 5 FIGURE 7 PMID:8785323

  1. Highly excited {Sigma}{sup -} states of molecular hydrogen

    SciTech Connect

    Argoubi, F.; Bezzaouia, S.; Oueslati, H.; Telmini, M.; Jungen, Ch.

    2011-05-15

    We report calculations of H{sub 2} {Sigma}{sup -} states using a variational R-matrix approach combined with multichannel quantum defect theory. Several Rydberg series converging to the 2p{pi} state of the H{sub 2}{sup +} ion core are established and their mutual channel interactions characterized. The influence of the external electron on the chemical bond is found to be particularly strong in these electronically and chemically weakly bound states.

  2. Hydrogenation effects on the lithium ion battery performance of TiOF2

    NASA Astrophysics Data System (ADS)

    He, Min; Wang, Zhihui; Yan, Xiaodong; Tian, Lihong; Liu, Gao; Chen, Xiaobo

    2016-02-01

    Hydrogenated titanium oxyfluorides (TiOF2) nanoparticles were synthesized via one-pot hydrothermal method and subsequent hydrogenation treatment. As anode materials for lithium ion batteries, the hydrogenated TiOF2 showed a superior rate performance compared to the pristine TiOF2. A charge capacity of 118.4 mA h g-1 was achieved at the current density of 1053 mA g-1 upon 150 cycles, which was 4 times higher than that of the pristine TiOF2. The rate performance of the hydrogenated TiOF2 at different current densities of 42, 210, 1053, 2106, 5265, 10530, 21060 and 52650 mA g-1 was 2.8, 6.0, 13.2, 14.7, 21.5, 30.6, 67.9 and 483.3 times higher than those of the pristine TiOF2 electrode at the corresponding rates, respectively. The remarkable improvement of the electrochemical performance was likely related to the size breakdown in the (001) direction after hydrogenation, instead of oxygen vacancies induced better charge transfer properties.

  3. Direct molecular hydrogen sulphide scrubbing with hollowfibre membranes.

    PubMed

    Boucif, N; Jefferson, B; Parsons-, S A; Judd, S J; Stuetz, R M

    2001-01-01

    The emission of hydrogen sulphide is a major problem associated with anaerobic treatment of sulphate and sulphite containing wastewaters. Conventional absorbing processes, such as packed towers, spray towers or bubble columns, are all constrained by factors such as flooding and foaming. Membrane systems, on the other hand, enable independent control of the liquid and gas flow rate and a step change order of magnitude increase in the specific surface area of the contact process. The membrane acts as a gas absorber with a design similar to a shell and tube heat exchanger. On the other hand, they are limited by facets of the membrane such as its resistance to mass transfer and permselectivity, as well as its cost. The work presented in this paper refers to an absorption process based on a non-wetted hollow fibre membrane for the scrubbing of hydrogen sulphide from air, with water as the contact solvent. Results presented describe the performance of the unit in terms of overall transfer and outlet liquid concentration as a function of circulation regime, gas flow rate, liquid flow rate and specific surface area. In particular, results are presented using traditional plots of Sherwood number (Sh) against Graetz (Gr) number for the liquid flowing in the lumens, such that experimental and available empirical descriptions of the process performance are directly compared. Results suggest that, as expected, very efficient mass transfer is obtained. However, the mass transfer was found to reach a maximum value against Gr, contrary to available empirical models.

  4. A CW radiofrequency ion source for production of negative hydrogen ion beams for cyclotrons

    NASA Astrophysics Data System (ADS)

    Kalvas, T.; Tarvainen, O.; Komppula, J.; Koivisto, H.; Tuunanen, J.; Potkins, D.; Stewart, T.; Dehnel, M. P.

    2015-04-01

    A CW 13.56 MHz radiofrequency-driven ion source RADIS for production of H- and D- beams is under development for replacing the filament-driven ion source of the MCC30/15 cyclotron. The RF ion source has a 16-pole multicusp plasma chamber, an electromagnet-based magnetic filter and an external planar spiral RF antenna behind an AlN window. The extraction is a 5-electrode system with an adjustable puller electrode voltage for optimizing the beam formation, a water-cooled electron dump electrode and an accelerating einzel lens. At 2650 W of RF power, the source produces 1 mA of H- (2.6 mA/cm2), which is the intensity needed at injection for production of 200 µA H+ with the filament-driven ion source. A simple pepperpot device has been developed for characterizing the beam emittance. Plans for improving the power efficiency with the use of a new permanent magnet front plate is discussed.

  5. A CW radiofrequency ion source for production of negative hydrogen ion beams for cyclotrons

    SciTech Connect

    Kalvas, T.; Tarvainen, O.; Komppula, J.; Koivisto, H.; Tuunanen, J.; Potkins, D.; Stewart, T.; Dehnel, M. P.

    2015-04-08

    A CW 13.56 MHz radiofrequency-driven ion source RADIS for production of H{sup −} and D{sup −} beams is under development for replacing the filament-driven ion source of the MCC30/15 cyclotron. The RF ion source has a 16-pole multicusp plasma chamber, an electromagnet-based magnetic filter and an external planar spiral RF antenna behind an AlN window. The extraction is a 5-electrode system with an adjustable puller electrode voltage for optimizing the beam formation, a water-cooled electron dump electrode and an accelerating einzel lens. At 2650 W of RF power, the source produces 1 mA of H{sup −} (2.6 mA/cm{sup 2}), which is the intensity needed at injection for production of 200 µA H{sup +} with the filament-driven ion source. A simple pepperpot device has been developed for characterizing the beam emittance. Plans for improving the power efficiency with the use of a new permanent magnet front plate is discussed.

  6. Large scale silver nanowires network fabricated by MeV hydrogen (H+) ion beam irradiation

    NASA Astrophysics Data System (ADS)

    Honey, S.; Naseem, S.; Ishaq, A.; Maaza, M.; Bhatti, M. T.; Wan, D.

    2016-04-01

    A random two-dimensional large scale nano-network of silver nanowires (Ag-NWs) is fabricated by MeV hydrogen (H+) ion beam irradiation. Ag-NWs are irradiated under H+ ion beam at different ion fluences at room temperature. The Ag-NW network is fabricated by H+ ion beam-induced welding of Ag-NWs at intersecting positions. H+ ion beam induced welding is confirmed by transmission electron microscopy (TEM) and scanning electron microscopy (SEM). Moreover, the structure of Ag NWs remains stable under H+ ion beam, and networks are optically transparent. Morphology also remains stable under H+ ion beam irradiation. No slicings or cuttings of Ag-NWs are observed under MeV H+ ion beam irradiation. The results exhibit that the formation of Ag-NW network proceeds through three steps: ion beam induced thermal spikes lead to the local heating of Ag-NWs, the formation of simple junctions on small scale, and the formation of a large scale network. This observation is useful for using Ag-NWs based devices in upper space where protons are abandoned in an energy range from MeV to GeV. This high-quality Ag-NW network can also be used as a transparent electrode for optoelectronics devices. Project supported by the National Research Foundation of South Africa (NRF), the French Centre National pour la Recherche Scientifique, iThemba-LABS, the UNESCO-UNISA Africa Chair in Nanosciences & Nanotechnology, the Third World Academy of Science (TWAS), Organization of Women in Science for the Developing World (OWSDW), the Abdus Salam ICTP via the Nanosciences African Network (NANOAFNET), and the Higher Education Commission (HEC) of Pakistan.

  7. Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding.

    PubMed

    Chaban, Vitaly V; Andreeva, Nadezhda A

    2016-08-01

    Recent success of the sodium-ion batteries fosters an academic interest for their investigation. Room-temperature ionic liquids (RTILs) constitute universal solvents providing non-volatility and non-flammability to electrolytes. In the present work, we consider four families of RTILs as prospective solvents for NaBF4 and NaNO3 with an inorganic salt concentration of 25 and 50 mol%. We propose a methodology to rate RTILs according to their solvation capability using parameters of the computed radial distribution functions. Hydrogen bonds between the cations and the anions of RTILs were found to indirectly favor sodium solvation, irrespective of the particular RTIL and its concentration. The best performance was recorded in the case of cholinium nitrate. The reported observations and correlations of ionic structures and properties offer important assistance to an emerging field of sodium-ion batteries. Graphical Abstract Sodium-ion electrolytes. PMID:27381471

  8. Over-the-barrier electron detachment in the hydrogen negative ion

    NASA Astrophysics Data System (ADS)

    Milošević, M. Z.; Simonović, N. S.

    2016-09-01

    The electron detachment from the hydrogen negative ion in strong fields is studied using the two-electron and different single-electron models within the quasistatic approximation. Special attention is payed to over-the-barrier regime where the Stark saddle is suppressed below the lowest energy level. It is demonstrated that the single-electron description of the lowest state of the ion, that is a good approximation for weak fields, fails in this and partially in the tunnelling regime. The exact lowest state energies and detachment rates for the ion at different strengths of the applied field are determined by solving the eigenvalue problem of the full two-electron Hamiltonian. A simple formula for the rate, which is valid in both regimes, is determined by fitting the exact data to the expression estimated using single-electron descriptions.

  9. Charge exchange and ionization in hydrogen atom-fully stripped ion collisions in Debye plasmas

    SciTech Connect

    Zhang, H.; Wang, J. G.; He, B.; Qiu, Y. B.; Janev, R. K.

    2007-05-15

    The processes of charge exchange and ionization in collisions of ground state hydrogen atom with fully stripped ions in a weakly coupled plasma are studied by the classical trajectory Monte Carlo method in the collision energy range 10-900 keV/amu. The interparticle interactions are described by the Debye-Hueckel model with inclusion of dynamical effects associated with the projectile velocity. The microcanonical distribution of initial state electronic coordinates and momenta has been determined by inclusion of plasma screening effects. The cross section dependencies on plasma parameters and ion charge and velocity are investigated. It is shown that plasma effects on charge exchange and ionization cross sections are significant and particularly pronounced at low collision velocities. The results of systematic cross section calculations for different values of Debye screening length (in the range 1-50a{sub 0}) and ion charges (in the range 1-14) are presented.

  10. 3D modeling of the electron energy distribution function in negative hydrogen ion sources.

    PubMed

    Terasaki, R; Fujino, I; Hatayama, A; Mizuno, T; Inoue, T

    2010-02-01

    For optimization and accurate prediction of the amount of H-ion production in negative ion sources, analysis of electron energy distribution function (EEDF) is necessary. We are developing a numerical code which analyzes EEDF in the tandem-type arc-discharge source. It is a three-dimensional Monte Carlo simulation code with realistic geometry and magnetic configuration. Coulomb collision between electrons is treated with the "binary collision" model and collisions with hydrogen species are treated with the "null-collision" method. We applied this code to the analysis of the JAEA 10 A negative ion source. The numerical result shows that the obtained EEDF is in good agreement with experimental results.

  11. Noninvasive measurement of hydrogen and potassium ion flux from single cells and epithelial structures.

    PubMed

    Smith, P J; Trimarchi, J

    2001-01-01

    This review introduces new developments in a technique for measuring the movement of ions across the plasma membrane. With the use of a self-referencing ion-selective (Seris) probe, transport mechanisms can be studied on a variety of preparations ranging from tissues to single cells. In this paper we illustrate this versatility with examples from the vas deferens and inner ear epithelium to large and small single cells represented by mouse single-cell embryos and rat microglia. Potassium and hydrogen ion fluxes are studied and pharmacological manipulation of the signals are reported. The strengths of the self-referencing technique are reviewed with regard to biological applications, and the expansion of self-referencing probes to include electrochemical and enzyme-based sensors is discussed.

  12. Improved electron ionization ion source for the detection of supersonic molecular beams

    NASA Astrophysics Data System (ADS)

    Amirav, Aviv; Fialkov, Alexander; Gordin, Alexander

    2002-08-01

    An improved electron ionization (EI) ion source is described, based on the modification of a Brink-type EI ion source through the addition of a second cage with a fine mesh outside the ion chamber. The added outer cage shields the inner ion cage (ionization zone) against the penetration of the filament and electron repeller potentials, and thus results in the provision of ions with narrower ion energy distribution, hence improved ion-beam quality. The closer to zero electrical field inside the ion cage enables improved filtration (rejection) of ions that are produced from vacuum background compounds, based on difference in ion energies of beam and background species. The improved background ion filtration and ion-beam quality resulted in 2.6 times higher mass spectrometric ion signal, combined with 6.4 times better signal to noise ratio, in comparison with the same ion source having a single cage. The dual cage ion source further provides a smaller or no reduction of the electron emission current upon lowering the electron energy for achieving softer EI and/or electron attachment ionization. It also improves the long-term mass spectral and signal reproducibility and enables fast, automated change of the electron energy. Consequently, the dual cage EI ion source is especially effective for use with gas chromatography mass spectrometry with supersonic molecular beams (SMB), liquid chromatography mass spectrometry with SMB, ion guns with SMB, and any other experimental systems with SMB or nonthermal molecular beams.

  13. Novel Metal Ion Based Estrogen Mimics for Molecular Imaging

    SciTech Connect

    Rajagopalan, Raghavan

    2006-01-30

    The overall objective of the SBIR Phase I proposal is to prepare and evaluate a new class of {sup 99m}Tc or {sup 94m}Tc containing estrogen-like small molecules ('estrogen mimics') for SPECT or PET molecular imaging of estrogen receptor positive (ER+) tumors. In this approach, the metal ion is integrated into the estrone skeleton by isosteric substitution of a carbon atom in the steroidal structure to give new class of mimics that are topologically similar to the native estrogen (Fig. 1). Although both N{sub 2}S{sub 2} and N{sub 3}S mimics 1 and 2 were considered as target structures, molecular modeling study revealed that the presence of the acetyl group at position-15 in the N{sub 3}S mimic 2 causes steric hinderance toward binding of 2 to SHBG. Therefore, initial efforts were directed at the synthesis and evaluation of the N{sub 2}S{sub 2} mimic 1.

  14. Numerical analysis of electronegative plasma in the extraction region of negative hydrogen ion sources

    SciTech Connect

    Kuppel, S.; Matsushita, D.; Hatayama, A.; Bacal, M.

    2011-01-01

    This numerical study focuses on the physical mechanisms involved in the extraction of volume-produced H{sup -} ions from a steady state laboratory negative hydrogen ion source with one opening in the plasma electrode (PE) on which a dc-bias voltage is applied. A weak magnetic field is applied in the source plasma transversely to the extracted beam. The goal is to highlight the combined effects of the weak magnetic field and the PE bias voltage (upon the extraction process of H{sup -} ions and electrons). To do so, we focus on the behavior of electrons and volume-produced negative ions within a two-dimensional model using the particle-in-cell method. No collision processes are taken into account, except for electron diffusion across the magnetic field using a simple random-walk model at each time step of the simulation. The results show first that applying the magnetic field (without PE bias) enhances H{sup -} ion extraction, while it drastically decreases the extracted electron current. Secondly, the extracted H{sup -} ion current has a maximum when the PE bias is equal to the plasma potential, while the extracted electron current is significantly reduced by applying the PE bias. The underlying mechanism leading to the above results is the gradual opening by the PE bias of the equipotential lines towards the parts of the extraction region facing the PE. The shape of these lines is due originally to the electron trapping by the magnetic field.

  15. A collisional radiative model for caesium and its application to an RF source for negative hydrogen ions

    SciTech Connect

    Wünderlich, D. Wimmer, C.; Friedl, R.

    2015-04-08

    A collisional radiative (CR) model for caesium atoms in low-temperature, low-pressure hydrogen-caesium plasmas is introduced. This model includes the caesium ground state, 14 excited states, the singly charged caesium ion and the negative hydrogen ion. The reaction probabilities needed as input are based on data from the literature, using some scaling and extrapolations. Additionally, new cross sections for electron collision ionization and three-body recombination have been calculated. The relevance of mutual neutralization of positive caesium ions and negative hydrogen ions is highlighted: depending on the densities of the involved particle species, this excitation channel can have a significant influence on the population densities of excited states in the caesium atom. This strong influence is successfully verified by optical emission spectroscopy measurements performed at the IPP prototype negative hydrogen ion source for ITER NBI. As a consequence, population models for caesium in electronegative low-temperature, low-pressure hydrogen-caesium plasmas need to take into account the mutual neutralization process. The present CR model is an example for such models and represents an important prerequisite for deducing the total caesium density in surface production based negative hydrogen ion sources.

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

    SciTech Connect

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

    2015-04-08

    As the negative hydrogen ion density n{sub H{sup −}} 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{sup −} is measured directly, however LOS-averaged over the plasma length. At the ECR-discharge HOMER, where H{sup −} is produced in the plasma volume, laser photodetachment is applied as the standard method to measure n{sub H{sup −}}. The additional application of CRDS provides the possibility to directly obtain absolute values of n{sub H{sup −}}, 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{sup −} production and destruction processes. The modelled densities are adapted to the absolute measurements of n{sub H{sup −}} via CRDS, allowing to identify collisions of H{sup −} with hydrogen atoms (associative and non-associative detachment) to be the dominant loss process of H{sup −} in the plasma volume at HOMER. Furthermore, the characteristic peak of n{sub H{sup −}} observed at 1 to 1.5 Pa is identified to be caused by a comparable behaviour of the electron density with varying pressure, as n{sub e} determines

  17. Ratios of molecular hydrogen line intensities in shocked gas - Evidence for cooling zones

    NASA Technical Reports Server (NTRS)

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

    1988-01-01

    Column densities of molecular hydrogen have been calculated from 19 infrared vibration-rotation and pure rotational line intensities measured at peak 1 of the Orion molecular outflow. The run of column density with energy level is similar to a simple coolng zone model of the line-emitting region, but is not well fitted by predictions of C-shock models current in the literature.

  18. Hydrogen-bonded side chain liquid crystalline block copolymer: Molecular design, synthesis, characterization and applications

    NASA Astrophysics Data System (ADS)

    Chao, Chi-Yang

    Block copolymers can self-assemble into highly regular, microphase-separated morphologies with dimensions at nanometer length scales. Potential applications such as optical wavelength photonic crystals, templates for nanolithographic patterning, or nanochannels for biomacromolecular separation take advantage of the well-ordered, controlled size microdomains of block copolymers. Side-chain liquid crystalline block copolymers (SCLCBCPs) are drawing increasing attention since the incorporation of liquid crystallinity turns their well-organized microstructures into dynamic functional materials. As a special type of block copolymer, hydrogen-bonded SCLCBCPs are unique, compositionally tunable materials with multiple dynamic functionalities that can readily respond to thermal, electrical and mechanical fields. Hydrogen-bonded SCLCBCPs were synthesized and assembled from host poly(styrene- b-acrylic acid) diblock copolymers with narrow molecular weight distributions as proton donors and guest imidazole functionalized mesogenic moieties as proton acceptors. In these studies non-covalent hydrogen bonding is employed to connect mesogenic side groups to a block copolymer backbone, both for its dynamic character as well as for facile materials preparation. The homogeneity and configuration of the hydrogen-bonded complexes were determined by both the molecular architecture of imidazolyl side groups and the process conditions. A one-dimensional photonic crystal composed of high molecular weight hydrogen-bonded SCLCBCP, with temperature dependent optical wavelength stop bands was successfully produced. The microstructures of hydrogen-bonded complexes could be rapidly aligned in an AC electric field at temperatures below the order-disorder transition but above their glass transitions. Remarkable dipolar properties of the mesogenic groups and thermal dissociation of hydrogen bonds are key elements to fast orientation switching. Studies of a wide range of mesogen and polymer

  19. Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen

    NASA Astrophysics Data System (ADS)

    Pierleoni, Carlo; Ceperley, David M.; Holzmann, Markus

    2004-09-01

    We present an efficient new Monte Carlo method which couples path integrals for finite temperature protons with quantum Monte Carlo calculations for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report data for the equation of state for temperatures across the melting of the proton crystal. Our data exhibit more structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics results. This method fills the gap between high temperature electron-proton path integral and ground state diffusion Monte Carlo methods and should have wide applicability.

  20. Nonlinear effects in desorption of valine with fast incident molecular ions

    SciTech Connect

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

    1988-12-15

    Fast molecular ions as primary particles have been used to study secondary-ion desorption from organic layers. The secondary molecular-ion yield of the amino acid valine (molecular weight, 117) has been measured as a function of the velocity of primary atomic and molecular incident ions. The primary ions used were C/sup +/, O/sup +/, Ar/sup +/, C/sub 2//sup +/, O/sub 2//sup +/ , CO/sup +/, CO/sub 2//sup +/, CH/sup +/, CH/sub 3//sup +/, CF/sup +/, CF/sub 3//sup +/, C/sub 3/F/sub 5//sup +/, and C/sub 4/F/sub 7//sup +/ in the energy range 600 keV--3.7 MeV. The secondary molecular-ion yields, when compared to yields for atomic constituents, unambiguously show that collective effects exist in desorption with incident molecular ions. Results are discussed in the framework of enhancement in the electronic stopping power per atom for molecular ions due to the vicinage of the fast-moving charges in the material. The resulting high-yield enhancements, especially with the use of large incident ions such as C/sub 3/F/sub 5//sup +/ and C/sub 4/F/sub 7//sup +/, are very encouraging for the future of mass spectrometry of large organic molecules.

  1. Characterizing Warm Molecular Hydrogen in Active Star-Forming Systems

    NASA Astrophysics Data System (ADS)

    Rangwala, Naseem

    2014-10-01

    Herschel observations of nearby star-forming galaxies have determined that the warm component of the molecular gas traced by the high-J CO lines dominates the luminosity (~90% of the total CO luminosity) and hence the energetics of the molecular ISM. At the temperatures (T = 300 - 2000 K) and densities (n_H < 1E6 per cubic cm) typically found in our survey, H2 emission is the dominant gas coolant, much more important than CO. A fundamental assumption of all analyses of CO emission has been that CO emission traces H2 over the entire range of physical conditions in the observed sources. However, a direct observational comparison of spatial distributions and kinematics of CO and H2 has never been made for the warm molecular gas. We propose to observe the warm H2, in S(1) and S(2) transitions, with the SOFIA-EXES instrument in a diverse sample of star-forming systems: NGC 253 (starburst nucleus), NGC 6240 (luminous infrared galaxy), NGC 1068 (Seyfert-2), and SgrB2(M)/(N) (Galactic hot cores). The primary goal is to compare these measurements with the warm CO (J = 6-5 transition) observed with the Atacama Large Millimeter Array (ALMA) to investigate differences in the kinematics and spatial distributions (for the extended targets) of the two molecules and thereby confirm whether CO is a reliable tracer of H2 in the warm gas.

  2. Molecular hydrogen is protective against 6-hydroxydopamine-induced nigrostriatal degeneration in a rat model of Parkinson's disease.

    PubMed

    Fu, Yuan; Ito, Mikako; Fujita, Yasunori; Ito, Masafumi; Ichihara, Masatoshi; Masuda, Akio; Suzuki, Yumi; Maesawa, Satoshi; Kajita, Yasukazu; Hirayama, Masaaki; Ohsawa, Ikuroh; Ohta, Shigeo; Ohno, Kinji

    2009-04-01

    Molecular hydrogen serves as an antioxidant that reduces hydroxyl radicals, but not the other reactive oxygen and nitrogen species. In the past year, molecular hydrogen has been reported to prevent or ameliorate eight diseases in rodents and one in human associated with oxidative stress. In Parkinson's disease, mitochondrial dysfunction and the associated oxidative stress are major causes of dopaminergic cell loss in the substantia nigra. We examined effects of approximately 50%-saturated molecular hydrogen in drinking water before or after the stereotactic surgery on 6-hydroxydopamine-induced nigrostrital degeneration in a rat model of Parkinson's disease. Methamphetamine-induced behavioral analysis showed that molecular hydrogen prevented both the development and progression of the nigrostrital degeneration. Tyrosine hydroxylase staining of the substantia nigra and striatum also demonstrated that pre- and post-treatment with hydrogen prevented the dopaminergic cell loss. Our studies suggest that hydrogen water is likely able to retard the development and progression of Parkinson's disease. PMID:19356598

  3. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine.

    PubMed

    Masson, Antoine; Williams, Evan R; Rizzo, Thomas R

    2015-09-14

    The effects of tagging protonated glycine with either He or between 1 and 14 H2 molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H2 molecule attached indicate that even a single H2 molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H2 molecules, but evidence for H2 attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H2 molecules. This results in a 55 cm(-1) red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H2 molecules attached to this site are observed. These results are supported by theory, which indicates that H2 molecules can effectively break this weak hydrogen bond with three or more H2 molecules. These results indicate that large spectral shifts as a result of H2 molecules attaching to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H2 molecules can change the structure of the ion itself.

  4. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine

    NASA Astrophysics Data System (ADS)

    Masson, Antoine; Williams, Evan R.; Rizzo, Thomas R.

    2015-09-01

    The effects of tagging protonated glycine with either He or between 1 and 14 H2 molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H2 molecule attached indicate that even a single H2 molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H2 molecules, but evidence for H2 attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H2 molecules. This results in a 55 cm-1 red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H2 molecules attached to this site are observed. These results are supported by theory, which indicates that H2 molecules can effectively break this weak hydrogen bond with three or more H2 molecules. These results indicate that large spectral shifts as a result of H2 molecules attaching to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H2 molecules can change the structure of the ion itself.

  5. Molecular catalytic hydrogenation of aromatic hydrocarbons and hydrotreating of coal liquids.

    SciTech Connect

    Yang, Shiyong; Stock, L.M.

    1996-05-01

    This report presents the results of research on the development of new catalytic pathways for the hydrogenation of multiring aromatic hydrocarbons and the hydrotreating of coal liquids at The University of Chicago under DOE Contract No. DE-AC22-91PC91056. The work, which is described in three parts, is primarily concerned with the research on the development of new catalytic systems for the hydrogenation of aromatic hydrocarbons and for the improvement of the quality of coal liquids by the addition of dihydrogen. Part A discusses the activation of dihydrogen by very basic molecular reagents to form adducts that can facilitate the reduction of multiring aromatic hydrocarbons. Part B examines the hydrotreating of coal liquids catalyzed by the same base-activated dihydrogen complexes. Part C concerns studies of molecular organometallic catalysts for the hydrogenation of monocyclic aromatic hydrocarbons under mild conditions.

  6. Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds

    NASA Astrophysics Data System (ADS)

    Nilsson, J. Arvid; Lyubartsev, Alexander; Eriksson, Leif A.; Laaksonen, Aatto

    Molecular dynamics simulations, both classical and Car-Parrinello, have been carried out to investigate ubiquinone (UQ), a proton mediator in both oxidative and photo-phosphorylation. The main objectives have been to follow the dynamics of methoxy groups, conformation of the tail with respect to the ring, hydration and hydrogen bond structure around UQ. The methoxy groups are found to be able to rotate fairly freely. The tail in both UQ and UQ - is approximately perpendicular to the ring plane. Only weak hydrogen bonds are formed between the neutral form of ubiquinone and water molecules in the solvent, while the anionic form shows a distinct solute-solvent hydrogen bond structure. We also conclude that anionic UQ can be accurately modelled by molecular mechanics methods, but the conformation of the methoxy groups in neutral UQ can hardly be properly modelled using a standard force field.

  7. What sort of standard candle is Orion for studying molecular hydrogen line emission in galaxies

    NASA Technical Reports Server (NTRS)

    Burton, Michael; Puxley, Phil J.

    1990-01-01

    The total shocked and fluorescent molecular hydrogen 1-0 S(1) line luminosities from Orion have been measured to be about 2.5 solar luminosity and about 2.0 solar luminosity, respectively. The implications for using Orion to study the interstellar medium in galaxies is discussed.

  8. Broadening the polyethylene molecular weight distribution by controlling the hydrogen concentration and catalyst feed rates.

    PubMed

    Ali, Emad M; Ali, Mohammad Al-haj

    2010-01-01

    This paper discusses the control of an industrial gas-phase polyethylene reactor to produce a desired molecular weight distribution (MWD) of the polymer. The controller objective is to regulate online the entire molecular weight distribution by either manipulating the hydrogen content inside the reactor or coordinating the feed rates of two different types of catalysts. In this work, the molecular weight distribution is modeled as a function of the reaction kinetics and hydrogen to monomer ratio. Nonlinear model predictive controller (NLMPC) algorithm is used to maintain the desired molecular weight distribution online. The closed-loop simulations indicated the effectiveness of NLMPC to achieve its goal even in the presence of modeling errors. Moreover, the results showed that, altering the hydrogen concentration solely can produce the required polymer quality provided that an efficient mechanism is available to readily alter the hydrogen composition. Alternatively, the desired MWD can also be guaranteed with proper manipulation of the catalyst feed rates while the other process inputs are kept constant.

  9. Ultraviolet-pumped infrared fluorescent molecular hydrogen emission in reflection nebulae

    NASA Technical Reports Server (NTRS)

    Sellgren, K.

    1986-01-01

    Strong molecular hydrogen emission at 2.41 microns has been observed in three out of six reflection nebulae surveyed. A spectrum of one nebula, Parsamyan 18, shows several H2 lines whose intensity ratios have values agreeing with those predicted if the excitation is due to UV-pumped fluoresence and disagreeing with those predicted for shock and X-ray excitations.

  10. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

    PubMed

    Donahue, William; Newhauser, Wayne D; Ziegler, James F

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity. PMID:27530803

  11. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

    NASA Astrophysics Data System (ADS)

    Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u-1 to 450 MeV u-1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  12. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

    NASA Astrophysics Data System (ADS)

    Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u‑1 to 450 MeV u‑1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  13. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

    PubMed

    Donahue, William; Newhauser, Wayne D; Ziegler, James F

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  14. Effect of hydrogen on degradation mechanism of zirconium: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Chakraborty, Poulami; Moitra, Amitava; Saha-Dasgupta, Tanusri

    2015-11-01

    Using large scale molecular dynamics simulation, we investigate the deleterious effect of hydrogen in Zr. We consider both dilute and concentrated limit of H. In the dilute and concentrated H limits, we study the effect of 1-5 atomic percentage of hydrogen, and that of ε-ZrH2 precipitate having 5-10 nm diameters, respectively. From the stress-strain curves and micro-structure analysis at different strain values, we characterize the deformation behavior and correlate our result with previously reported mechanisms. We show hydrogen atoms in dilute limit help in dislocation multiplication, following the hydrogen-enhanced localized plasticity mechanism. In the concentrated limit, on the other hand, dislocations and cracks nucleate from precipitate-matrix interface, indicating the decohesion mechanism as primary method for Zr degradation. These findings are corroborated with a nucleation and growth model as expressed in Kolmogorov-Johnson-Mehl-Avrami equation.

  15. Defects in tungsten responsible for molecular hydrogen isotope retention after exposure to low energy plasmas

    NASA Astrophysics Data System (ADS)

    Causey, R. A.; Doerner, R.; Fraser, H.; Kolasinski, R. D.; Smugeresky, J.; Umstadter, K.; Williams, R.

    2009-06-01

    Recent work on hydrogen isotope retention in tungsten has shown a substantial fraction of the retained hydrogen to be in the form of molecules. It can be expected that hydrogen permeating through a material such as tungsten, that has a very low solubility for hydrogen, would come out of solution and combine into molecules at voids located throughout the bulk. The purpose of this report is to determine the type of voids responsible for the molecular retention. High purity tungsten provided by Plansee Aktiengesellschaft was first polished, annealed at 1273 K in vacuum for one hour, and then exposed to high fluxes and high fluences of deuterium in the PISCES facility. High resolution Transmission Electron Microscopy was then used to examine the samples for voids. The results of these experiments were used to interpret the expected behavior of tungsten to be used as the divertor of the ITER fusion device.

  16. Nature of the Bound States of Molecular Hydrogen in Carbon Nanohorns

    SciTech Connect

    Fernandez-Alonso, F.; Bermejo, F. J.; Cabrillo, C.; Leon, V.; Saboungi, M. L.

    2007-05-25

    The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk hydrogen is liquid, the spectra of the confined sample show an elastic component indicating a significant proportion of immobile molecules as well as distinctly narrower quasielastic line widths and a strong distortion of the line shape of the para{yields}ortho rotational transition. The results show that hydrogen interacts far more strongly with such carbonous structures than it does to carbon nanotubes, suggesting that nanohorns and related nanostructures may offer significantly better prospects as lightweight media for hydrogen storage applications.

  17. Molecular dynamics simulations on hydrogen adsorption in finite single walled carbon nanotube bundles.

    PubMed

    Knippenberg, M Todd; Stuart, Steven J; Cheng, Hansong

    2008-05-01

    Molecular dynamics simulations of the adsorption of hydrogen molecules in finite single-walled carbon nanotube bundles are presented using a curvature dependent force field. The heat of formation and the effective adsorption capacity are expressed as a function of H(2) distance from adsorbent. The heat of adsorption decreases rapidly with the distance and increasing H(2) loading results in weakening adsorption strength. The effects of nanotube packing and bundle thickness on hydrogen adsorption strength were investigated and the results show that the heat of adsorption can be improved slightly if hydrogen molecules are placed in thicker and inhomogeneously packed nanotube bundles. Only very small diameter nanotube bundles were found to hold promise for significant hydrogen storage for onboard applications.

  18. PHENANTHROLINE-STABILIZED PALLADIUM NANOPARTICLES IN POLYETHYLENE GLYCOL—AN ACTIVE AND RECYCLABLE CATALYST SYSTEM FOR THE SELECTIVE HYDROGENATION OF OLEFINS USING MOLECULAR HYDROGEN

    EPA Science Inventory

    1,10-Phenanthroline-stabilized palladium nanoparticles dispersed in a polyethylene glycol (PEG) matrix is synthesized which is found to be a stable and active catalyst for the selective hydrogenation of olefins using molecular hydrogen under mild reaction conditions. A variety of...

  19. Ab initio computational investigation of physisorption of molecular hydrogen on achiral single-walled carbon nanotubes.

    PubMed

    Ferre-Vilaplana, A

    2005-06-01

    Using relatively approximated methods, physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) as a mechanism to develop hydrogen storage systems has been only partially investigated in literature. Here, we use ab initio molecular-orbital theory, at benchmark quality level, to provide a more complete description about the mentioned mechanism. Physisorption inside and outside achiral-armchair and zigzag-SWCNTs, in the range of diameters from about 6 A-chiral vectors (5,5) and (8,0)-to more than 30 A-chiral vectors (30,30) and (40,0)-was examined. Perpendicular, longitudinal, and transversal configurations, with the hydrogen molecule centered on an aromatic ring, were taken into account. SWCNTs were modeled as curved coronenelike (C24H12) graphene sheets. Local modeling strategies, using more complete basis sets for the adsorbate and for the nearest atoms to the adsorbate than for the lion's share of the substrate, at the Moller-Plesset second-order correlation level, were selected for numerical treatment. Basis-set superposition errors were corrected by means of the counterpoise method of Bois and Bernardi. It was found that physisorption of molecular hydrogen on SWCNTs would depend mainly on the diameter being virtually independent of the chirality. Lowest physisorption energies, up to 20% less than that on planar graphene, would be reached outside nanotubes in the range of diameters of 6-10 A. For hydrogen storage purposes, highest physisorption energies, up to 40% greater than that on planar graphene, but not more, would be reached inside nanotubes in the relatively narrow range of diameters of 10-20 A. Finally, for diameters from 20 A onwards physisorption of molecular hydrogen on SWCNTs would be in the range of +/-10% of that on planar graphene. To our knowledge, this would be the most complete and realistic theoretical investigation of the target physisorption mechanism to date.

  20. Performance improvement of gadolinium oxide resistive random access memory treated by hydrogen plasma immersion ion implantation

    SciTech Connect

    Wang, Jer-Chyi Hsu, Chih-Hsien; Ye, Yu-Ren; Ai, Chi-Fong; Tsai, Wen-Fa

    2014-03-15

    Characteristics improvement of gadolinium oxide (Gd{sub x}O{sub y}) resistive random access memories (RRAMs) treated by hydrogen plasma immersion ion implantation (PIII) was investigated. With the hydrogen PIII treatment, the Gd{sub x}O{sub y} RRAMs exhibited low set/reset voltages and a high resistance ratio, which were attributed to the enhanced movement of oxygen ions within the Gd{sub x}O{sub y} films and the increased Schottky barrier height at Pt/Gd{sub x}O{sub y} interface, respectively. The resistive switching mechanism of Gd{sub x}O{sub y} RRAMs was dominated by Schottky emission, as proved by the area dependence of the resistance in the low resistance state. After the hydrogen PIII treatment, a retention time of more than 10{sup 4} s was achieved at an elevated measurement temperature. In addition, a stable cycling endurance with the resistance ratio of more than three orders of magnitude of the Gd{sub x}O{sub y} RRAMs can be obtained.

  1. Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution.

    PubMed

    Hou, Yidong; Abrams, Billie L; Vesborg, Peter C K; Björketun, Mårten E; Herbst, Konrad; Bech, Lone; Setti, Alessandro M; Damsgaard, Christian D; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens K; Chorkendorff, Ib

    2011-06-01

    The production of fuels from sunlight represents one of the main challenges in the development of a sustainable energy system. Hydrogen is the simplest fuel to produce and although platinum and other noble metals are efficient catalysts for photoelectrochemical hydrogen evolution, earth-abundant alternatives are needed for large-scale use. We show that bioinspired molecular clusters based on molybdenum and sulphur evolve hydrogen at rates comparable to that of platinum. The incomplete cubane-like clusters (Mo(3)S(4)) efficiently catalyse the evolution of hydrogen when coupled to a p-type Si semiconductor that harvests red photons in the solar spectrum. The current densities at the reversible potential match the requirement of a photoelectrochemical hydrogen production system with a solar-to-hydrogen efficiency in excess of 10%. The experimental observations are supported by density functional theory calculations of the Mo(3)S(4) clusters adsorbed on the hydrogen-terminated Si(100) surface, providing insights into the nature of the active site. PMID:21516095

  2. Bioinspired Molecular Co-Catalysts Bonded to a Silicon Photocathode for Solar Hydrogen Evolution

    SciTech Connect

    Hou, Yidong

    2011-11-08

    The production of fuels from sunlight represents one of the main challenges in the development of a sustainable energy system. Hydrogen is the simplest fuel to produce and although platinum and other noble metals are efficient catalysts for photoelectrochemical hydrogen evolution earth-abundant alternatives are needed for large-scale use. We show that bioinspired molecular clusters based on molybdenum and sulphur evolve hydrogen at rates comparable to that of platinum. The incomplete cubane-like clusters (Mo{sub 3}S{sub 4}) efficiently catalyse the evolution of hydrogen when coupled to a p-type Si semiconductor that harvests red photons in the solar spectrum. The current densities at the reversible potential match the requirement of a photoelectrochemical hydrogen production system with a solar-to-hydrogen efficiency in excess of 10% (ref. 16). The experimental observations are supported by density functional theory calculations of the Mo{sub 3}S{sub 4} clusters adsorbed on the hydrogen-terminated Si(100) surface, providing insights into the nature of the active site.

  3. Hydrated Ions: From Individual Ions to Ion Pairs to Ion Clusters.

    PubMed

    Chen, Houyang; Ruckenstein, Eli

    2015-10-01

    The structure of hydrated ions plays a central role in chemical and biological sciences. In the present paper, five ions, namely, Na(+), K(+), Mg(2+), Ca(2+) and Cl(-), are examined using molecular dynamics simulations. In addition to hydrated individual ions and ion pairs identified previously, hydrated ion clusters containing 3, 4, 5, or more ions are identified in the present paper. The dependence of hydration numbers and mole fractions of individual ions, ion pairs, and larger ion clusters on the electrolyte concentration is determined. As the electrolyte concentration increases, the mole fraction of hydrated individual ions decreases, and the mole fraction of hydrated larger ion clusters increases. The results also reveal that the hydrogen bonding numbers of the H2O molecules of the first hydration shells of individual ions, ion pairs, and larger ion clusters are insensitive to the electrolyte concentration, but sensitive to the nature and conformation of ions. PMID:26358093

  4. Hydrated Ions: From Individual Ions to Ion Pairs to Ion Clusters.

    PubMed

    Chen, Houyang; Ruckenstein, Eli

    2015-10-01

    The structure of hydrated ions plays a central role in chemical and biological sciences. In the present paper, five ions, namely, Na(+), K(+), Mg(2+), Ca(2+) and Cl(-), are examined using molecular dynamics simulations. In addition to hydrated individual ions and ion pairs identified previously, hydrated ion clusters containing 3, 4, 5, or more ions are identified in the present paper. The dependence of hydration numbers and mole fractions of individual ions, ion pairs, and larger ion clusters on the electrolyte concentration is determined. As the electrolyte concentration increases, the mole fraction of hydrated individual ions decreases, and the mole fraction of hydrated larger ion clusters increases. The results also reveal that the hydrogen bonding numbers of the H2O molecules of the first hydration shells of individual ions, ion pairs, and larger ion clusters are insensitive to the electrolyte concentration, but sensitive to the nature and conformation of ions.

  5. Photoswitching a molecular catalyst to regulate CO2 hydrogenation.

    PubMed

    Priyadarshani, Nilusha; Ginovska, Bojana; Bays, J Timothy; Linehan, John C; Shaw, Wendy J

    2015-09-01

    Inspired by nature's ability to regulate catalysis using physiological stimuli, azobenzene was incorporated into Rh(bis)diphosphine CO2 hydrogenation catalysts to photoinitiate structural changes to modulate the resulting catalytic activity. The rhodium bound diphosphine ligands (P(Ph2)-CH2-N(R)-CH2-P(Ph2)) contain the terminal amine of a non-natural amino acid, with the R-group being either β-alanine (β-Ala) or γ-aminobutyric acid (GABA). For both β-Ala and GABA containing complexes, the carboxylic acids of the amino acids were coupled to the amines of diaminoazobenzene, creating a complex consisting of a rhodium bound to a photo-responsive tetradentate ligand. The photo-induced cis-trans isomerization of the azobenzene-containing complexes imposes structural changes on these complexes, as evidenced by NMR studies. We found that the CO2 hydrogenation activity for the β-Ala bound rhodium complex is 40% faster at 27 °C with the light on, i.e. azobenzene in the cis-conformation (TOF = 16 s(-1)) than when the complex was in the dark and the azobenzene in the trans-conformation (TOF = 11 s(-1)). In contrast the γ-aminobutyric acid containing rhodium complex has the same rate (TOF ∼17 s(-1)) with the azobenzene in either the cis or the trans-conformation at 27 °C. The corresponding (bis)diphosphine complexes without the attached azobenzene were also prepared, characterized, and catalytically tested for comparison, and have TOF's of 30 s(-1). Computational studies were undertaken to evaluate if the difference in rate between the cis- and trans-azobenzene isomers for the β-Ala bound rhodium complex were due to structural differences. These computational investigations revealed major structural changes between all cis- and trans-azobenzene structures, but only minor structural changes that would be unique to the β-Ala bound rhodium complex. We postulate that the different rates between the cis- and trans-azobenzene β-Ala bound containing rhodium complexes are

  6. Nicotine molecularly imprinted polymer: synergy of coordination and hydrogen bonding.

    PubMed

    Huynh, Tan-Phat; B K C, Chandra; Sosnowska, Marta; Sobczak, Janusz W; Nesterov, Vladimir N; D'Souza, Francis; Kutner, Wlodzimierz

    2015-02-15

    Two new bis(2,2'-bithienyl)methane derivatives, one with the zinc phthalocyanine substituent (ZnPc-S16) and the other with the 2-hydroxyethyl substituent (EtOH-S4), were synthesized to serve as functional monomers for biomimetic recognition of nicotine (Nic) by molecular imprinting. Formation of a pre-polymerization complex of the Nic template with ZnPc-S16 and EtOH-S4 was confirmed by both the high negative Gibbs free energy gain, ΔG = -115.95 kJ/mol, calculated using the density functional theory at the B3LYP/3-21G* level, and the high stability constant, Ks = 4.67 × 10(5) M(-1), determined by UV-vis titration in chloroform. A solution of this complex was used to deposit a Nic-templated molecularly imprinted polymer (MIP-Nic) film on an Au electrode of a quartz crystal resonator of EQCM by potentiodynamic electropolymerization. The imprinting factor was as high as ~9.9. Complexation of the Nic molecules by the MIP cavities was monitored with X-ray photoelectron spectroscopy (XPS), as manifested by a negative shift of the binding energy of the Zn 2p3/2 electron of ZnPc-S16 after Nic templating. For sensing applications, simultaneous chronoamperometry (CA) and piezoelectric microgravimetry (PM) measurements were performed under flow-injection analysis conditions. The limit of detection of the CA and PM chemosensing was as low as 40 and 12 µM, respectively. Among them, the CA chemosensing was more selective to the cotinine and myosmine interferences due to the 1.10 V vs. Ag/AgCl discriminating potential of nicotine electro-oxidation applied. Differences in selectivity to the analyte and interferences were interpreted by modeling complexation of Nic and, separately, each of the interferences with a "frozen" MIP-Nic molecular cavity.

  7. Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.

    PubMed

    Sharma, Bhaskar; Srivastava, Hemant Kumar; Gayatri, Gaddamanugu; Sastry, Garikapati Narahari

    2015-03-30

    This study probes the nature of noncovalent interactions, such as cation-π, metal ion-lone pair (M-LP), hydrogen bonding (HB), charge-assisted hydrogen bonding (CAHB), and π-π interactions, using energy decomposition schemes-density functional theory (DFT)-symmetry-adapted perturbation theory and reduced variational space. Among cation-π complexes, the polarization and electrostatic components are the major contributors to the interaction energy (IE) for metal ion-π complexes, while for onium ion-π complexes (NH4+, PH4+, OH3+, and SH3+) the dispersion component is prominent. For M-LP complexes, the electrostatic component contributes more to the IE except the dicationic metal ion complexes with H2 S and PH3 where the polarization component dominates. Although electrostatic component dominates for the HB and CAHB complexes, dispersion is predominant in π-π complexes.

  8. Reaction of Molecular Hydrogen with Tetraaminecopper(II) Sulfate Monohydrate

    NASA Astrophysics Data System (ADS)

    Kanda, Seiichi; Kori, Toshinari; Kida, Sigeo

    1994-02-01

    The reaction of tetraammincopper(II) sulfate monohydrate in a solid state with H 2 (10 MPa) was studied. The Cu(II) ion in the complex was reduced to Cu(0). The final product was a mixture of (NH 4) 2SO 4 and colloidal black Cu(0) which showed a remarkable reactivity as follows. In thermogravimetric analysis up to 440°C under nitrogen atmosphere, the above product reacted between the components very much differently from a control sample with the same composition. The six intermediate samples, taken at successive reaction times, were examined by powder diffraction method. As one of the intermediates, the copper double salt, (NH 4) 2Cu(SO 4) 2, was identified.

  9. Collective effects in physisorbed molecular hydrogen on Ni /Au (111 )

    NASA Astrophysics Data System (ADS)

    Therrien, A. J.; Pronschinske, A.; Murphy, C. J.; Lewis, E. A.; Liriano, M. L.; Marcinkowski, M. D.; Sykes, E. C. H.

    2015-10-01

    We report a system in which the rotational, vibrational, electronic, and structural properties of condensed molecular H2 can be measured with subnanometer precision using scanning tunneling microscopy. H2 physisorbs around Ni nanoparticles on Au (111 ) and displays many nonclassical characteristics, including unique disappearance upon heating that is due to changes in the time-averaged phonon ground state population. This collective phenomenon also gives rise to the appearance of submolecular features and constructive overlap at points where neighboring H2 ensembles meet. A model based on the spatial distribution of collective excitations is proposed to explain these properties.

  10. Amorphization and recrystallization of single-crystalline hydrogen titanate nanowires by N+ ion irradiation

    NASA Astrophysics Data System (ADS)

    Behera, Akshaya K.; Facsko, Stefan; Bandyopadyay, Malay K.; Das, Siddhartha; Chatterjee, Shyamal

    2014-06-01

    We report on the phase transformation of hydrogen titanate (H2Ti3O7) nanowires induced by 50 keV N+ ion irradiation at room temperature with fluences of 1 × 1015 ions/cm2 and 1 × 1016 ions/cm2, respectively. Using transmission electron microscopy, the internal structure of the ion irradiated nanowires is analyzed. At low fluence, a transformation from crystalline H2Ti3O7 to amorphous TiO2 is observed. However, at higher fluence, a remarkable crystalline-amorphous TiO2 core-shell structure is formed. At this higher fluence, the recrystallization occurs in the core of the nanowire and the outer layer remains amorphous. The phase transformation and formation of core-shell structure are explained using the thermal spike model, radiation enhanced diffusion, and classical theory of nucleation and growth under non-equilibrium thermodynamics. X-ray photoelectron spectroscopy and Raman scattering reveal further insight into the structure of the nanowires before and after ion irradiation.

  11. Amorphization and recrystallization of single-crystalline hydrogen titanate nanowires by N{sup +} ion irradiation

    SciTech Connect

    Behera, Akshaya K.; Bandyopadyay, Malay K.; Chatterjee, Shyamal; Facsko, Stefan; Das, Siddhartha

    2014-06-21

    We report on the phase transformation of hydrogen titanate (H{sub 2}Ti{sub 3}O{sub 7}) nanowires induced by 50 keV N{sup +} ion irradiation at room temperature with fluences of 1 × 10{sup 15} ions/cm{sup 2} and 1 × 10{sup 16} ions/cm{sup 2}, respectively. Using transmission electron microscopy, the internal structure of the ion irradiated nanowires is analyzed. At low fluence, a transformation from crystalline H{sub 2}Ti{sub 3}O{sub 7} to amorphous TiO{sub 2} is observed. However, at higher fluence, a remarkable crystalline-amorphous TiO{sub 2} core-shell structure is formed. At this higher fluence, the recrystallization occurs in the core of the nanowire and the outer layer remains amorphous. The phase transformation and formation of core-shell structure are explained using the thermal spike model, radiation enhanced diffusion, and classical theory of nucleation and growth under non-equilibrium thermodynamics. X-ray photoelectron spectroscopy and Raman scattering reveal further insight into the structure of the nanowires before and after ion irradiation.

  12. Microscopic Observation of Kinetic Molecular Sieving of Hydrogen Isotopes in a Nanoporous Material

    SciTech Connect

    Nguyen, T. X.; Bhatia, S. K.; Jobic, H.

    2010-08-20

    We report quasielastic neutron scattering studies of H{sub 2}-D{sub 2} diffusion in a carbon molecular sieve, demonstrating remarkable quantum effects, with the heavier isotope diffusing faster below 100 K, confirming our recent predictions. Our transition state theory and molecular dynamics calculations show that while it is critical for this effect to have narrow windows of size comparable to the de Broglie wavelength, high flux requires that the energy barrier be reduced through small cages. Such materials will enable novel processes for kinetic molecular sieving of hydrogen isotopes.

  13. Electron cyclotron resonance heating by magnetic filter field in a negative hydrogen ion source.

    PubMed

    Kim, June Young; Cho, Won-Hwi; Dang, Jeong-Jeung; Chung, Kyoung-Jae; Hwang, Y S

    2016-02-01

    The influence of magnetic filter field on plasma properties in the heating region has been investigated in a planar-type inductively coupled radio-frequency (RF) H(-) ion source. Besides filtering high energy electrons near the extraction region, the magnetic filter field is clearly observed to increase the electron temperature in the heating region at low pressure discharge. With increasing the operating pressure, enhancement of electron temperature in the heating region is reduced. The possibility of electron cyclotron resonance (ECR) heating in the heating region due to stray magnetic field generated by a filter magnet located at the extraction region is examined. It is found that ECR heating by RF wave field in the discharge region, where the strength of an axial magnetic field is approximately ∼4.8 G, can effectively heat low energy electrons. Depletion of low energy electrons in the electron energy distribution function measured at the heating region supports the occurrence of ECR heating. The present study suggests that addition of axial magnetic field as small as several G by an external electromagnet or permanent magnets can greatly increase the generation of highly ro-vibrationally excited hydrogen molecules in the heating region, thus improving the performance of H(-) ion generation in volume-produced negative hydrogen ion sources. PMID:26931999

  14. Electron cyclotron resonance heating by magnetic filter field in a negative hydrogen ion source.

    PubMed

    Kim, June Young; Cho, Won-Hwi; Dang, Jeong-Jeung; Chung, Kyoung-Jae; Hwang, Y S

    2016-02-01

    The influence of magnetic filter field on plasma properties in the heating region has been investigated in a planar-type inductively coupled radio-frequency (RF) H(-) ion source. Besides filtering high energy electrons near the extraction region, the magnetic filter field is clearly observed to increase the electron temperature in the heating region at low pressure discharge. With increasing the operating pressure, enhancement of electron temperature in the heating region is reduced. The possibility of electron cyclotron resonance (ECR) heating in the heating region due to stray magnetic field generated by a filter magnet located at the extraction region is examined. It is found that ECR heating by RF wave field in the discharge region, where the strength of an axial magnetic field is approximately ∼4.8 G, can effectively heat low energy electrons. Depletion of low energy electrons in the electron energy distribution function measured at the heating region supports the occurrence of ECR heating. The present study suggests that addition of axial magnetic field as small as several G by an external electromagnet or permanent magnets can greatly increase the generation of highly ro-vibrationally excited hydrogen molecules in the heating region, thus improving the performance of H(-) ion generation in volume-produced negative hydrogen ion sources.

  15. Effect of low-energy hydrogen ion implantation on dendritic web silicon solar cells

    NASA Technical Reports Server (NTRS)

    Rohatgi, A.; Meier, D. L.; Rai-Choudhury, P.; Fonash, S. J.; Singh, R.

    1986-01-01

    The effect of a low-energy (0.4 keV), short-time (2-min), heavy-dose (10 to the 18th/sq cm) hydrogen ion implant on dendritic web silicon solar cells and material was investigated. Such an implant was observed to improve the cell open-circuit voltage and short-circuit current appreciably for a number of cells. In spite of the low implant energy, measurements of internal quantum efficiency indicate that it is the base of the cell, rather than the emitter, which benefits from the hydrogen implant. This is supported by the observation that the measured minority-carrier diffusion length in the base did not change when the emitter was removed. In some cases, a threefold increase of the base diffusion length was observed after implantation. The effects of the hydrogen implantation were not changed by a thermal stress test at 250 C for 111 h in nitrogen. It is speculated that hydrogen enters the bulk by traveling along dislocations, as proposed recently for edge-defined film-fed growth silicon ribbon.

  16. Line Overlap and Self-Shielding of Molecular Hydrogen in Galaxies

    NASA Astrophysics Data System (ADS)

    Gnedin, Nickolay Y.; Draine, Bruce T.

    2014-11-01

    The effect of line overlap in the Lyman and Werner bands, often ignored in galactic studies of the atomic-to-molecular transition, greatly enhances molecular hydrogen self-shielding in low metallicity environments and dominates over dust shielding for metallicities below about 10% solar. We implement that effect in cosmological hydrodynamics simulations with an empirical model, calibrated against the observational data, and provide fitting formulae for the molecular hydrogen fraction as a function of gas density on various spatial scales and in environments with varied dust abundance and interstellar radiation field. We find that line overlap, while important for detailed radiative transfer in the Lyman and Werner bands, has only a minor effect on star formation on galactic scales, which, to a much larger degree, is regulated by stellar feedback.

  17. A general catalogue of molecular hydrogen emission-line objects (MHOs) in outflows from young stars

    NASA Astrophysics Data System (ADS)

    Davis, C. J.; Gell, R.; Khanzadyan, T.; Smith, M. D.; Jenness, T.

    2010-02-01

    We present a catalogue of Molecular Hydrogen emission-line Objects (MHOs) in outflows from young stars, most of which are deeply embedded. All objects are identified in the near-infrared lines of molecular hydrogen, all reside in the Milky Way, and all are associated with jets or molecular outflows. Objects in both low and high-mass star forming regions are included. This catalogue complements the existing database of Herbig-Haro objects; indeed, for completeness, HH objects that are detected in H2 emission are included in the MHO catalogue. http://www.jach.hawaii.edu/UKIRT/MHCat/ Tables A.1 to A.15 are also available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/511/A24

  18. Line overlap and self-shielding of molecular hydrogen in galaxies

    SciTech Connect

    Gnedin, Nickolay Y.; Draine, Bruce T. E-mail: andrey@oddjob.uchicago.edu

    2014-11-01

    The effect of line overlap in the Lyman and Werner bands, often ignored in galactic studies of the atomic-to-molecular transition, greatly enhances molecular hydrogen self-shielding in low metallicity environments and dominates over dust shielding for metallicities below about 10% solar. We implement that effect in cosmological hydrodynamics simulations with an empirical model, calibrated against the observational data, and provide fitting formulae for the molecular hydrogen fraction as a function of gas density on various spatial scales and in environments with varied dust abundance and interstellar radiation field. We find that line overlap, while important for detailed radiative transfer in the Lyman and Werner bands, has only a minor effect on star formation on galactic scales, which, to a much larger degree, is regulated by stellar feedback.

  19. Statistical Examination of the a and a + 1 Fragment Ions from 193 nm Ultraviolet Photodissociation Reveals Local Hydrogen Bonding Interactions

    NASA Astrophysics Data System (ADS)

    Morrison, Lindsay J.; Rosenberg, Jake A.; Singleton, Jonathan P.; Brodbelt, Jennifer S.

    2016-09-01

    Dissociation of proteins and peptides by 193 nm ultraviolet photodissociation (UVPD) has gained momentum in proteomic studies because of the diversity of backbone fragments that are produced and subsequent unrivaled sequence coverage obtained by the approach. The pathways that form the basis for the production of particular ion types are not completely understood. In this study, a statistical approach is used to probe hydrogen atom elimination from a + 1 radical ions, and different extents of elimination are found to vary as a function of the identity of the C-terminal residue of the a product ions and the presence or absence of hydrogen bonds to the cleaved residue.

  20. STUDIES OF DIFFUSE INTERSTELLAR BANDS V. PAIRWISE CORRELATIONS OF EIGHT STRONG DIBs AND NEUTRAL HYDROGEN, MOLECULAR HYDROGEN, AND COLOR EXCESS

    SciTech Connect

    Friedman, Scott D.; Sonnentrucker, Paule; York, Donald G.; Hobbs, L. M.; McCall, Benjamin J.; Dahlstrom, Julie; Welty, Daniel E.; Drosback, Meredith M.; Rachford, Brian L.; Snow, Theodore P.

    2011-01-20

    We establish correlations between equivalent widths of eight diffuse interstellar bands (DIBs), and examine their correlations with atomic hydrogen, molecular hydrogen, and E{sub B-V}. The DIBs are centered at {lambda}{lambda} 5780.5, 6204.5, 6283.8, 6196.0, 6613.6, 5705.1, 5797.1, and 5487.7, in decreasing order of Pearson's correlation coefficient with N(H) (here defined as the column density of neutral hydrogen), ranging from 0.96 to 0.82. We find the equivalent width (EW) of {lambda}5780.5 is better correlated with column densities of H than with E{sub B-V} or H{sub 2}, confirming earlier results based on smaller data sets. We show that the same is true for six of the seven other DIBs presented here. Despite this similarity, the eight strong DIBs chosen are not correlated well enough with each other to suggest they come from the same carrier. We further conclude that these eight DIBs are more likely to be associated with H than with H{sub 2}, and hence are not preferentially located in the densest, most UV shielded parts of interstellar clouds. We suggest that they arise from different molecules found in diffuse H regions with very little H{sub 2} (molecular fraction f < 0.01). Of the 133 stars with available data in our study, there are three with significantly weaker {lambda}5780.5 than our mean H-{lambda}5780.5 relationship, all of which are in regions of high radiation fields, as previously noted by Herbig. The correlations will be useful in deriving interstellar parameters when direct methods are not available. For instance, with care, the value of N(H) can be derived from W{sub {lambda}}(5780.5).

  1. Study of crosslinking onset and hydrogen annealing of ultra-high molecular weight polyethylene irradiated with high-energy protons

    NASA Astrophysics Data System (ADS)

    Wilson, John Ford

    1997-09-01

    Ultra high molecular weight polyethylene (UHMW-PE) is used extensively in hip and knee endoprostheses. Radiation damage from the sterilization of these endoprostheses prior to surgical insertion results in polymer crosslinking and decreased oxidative stability. The motivation for this study was to determine if UHMW-PE could be crosslinked by low dose proton irradiation with minimal radiation damage and its subsequent deleterious effects. I found that low dose proton irradiation and post irradiation hydrogen annealing did crosslink UHMW-PE and limit post irradiation oxidation. Crosslinking onset was investigated for UHMW-PE irradiated with 2.6 and 30 MeV H+ ions at low doses from 5.7 × 1011-2.3 × 1014 ions/cm2. Crosslinking was determined from gel permeation chromatography (GPC) of 1,2,4 trichlorobenzene sol fractions and increased with dose. Fourier transform infrared spectroscopy (FTIR) showed irradiation resulted in increased free radicals confirmed from increased carbonyl groups. Radiation damage, especially at the highest doses observed, also showed up in carbon double bonds and increased methyl end groups. Hydrogen annealing after ion irradiation resulted in 40- 50% decrease in FTIR absorption associated with carbonyl. The hydrogen annealing prevented further oxidation after aging for 1024 hours at 80oC. Hydrogen annealing was successful in healing radiation damage through reacting with the free radicals generated during proton irradiation. Polyethylenes, polyesters, and polyamides are used in diverse applications by the medical profession in the treatment of orthopedic impairments and cardiovascular disease and for neural implants. These artificial implants are sterilized with gamma irradiation prior to surgery and the resulting radiation damage can lead to accelerated deterioration of the implant properties. The findings in this study will greatly impact the continued use of these materials through the elimination of many problems associated with radiation

  2. The effect of particle precipitation events on the neutral and ion chemistry of the middle atmosphere. II - Odd hydrogen

    NASA Technical Reports Server (NTRS)

    Solomon, S.; Rusch, D. W.; Gerard, J.-C.; Reid, G. C.; Crutzen, P. J.

    1981-01-01

    A one dimensional time-dependent model of the neutral and ion chemistry of the middle atmosphere has been used to examine the production of odd hydrogen (H, OH, and HO2) during charged particle precipitation. At altitudes above about 65 km, odd hydrogen production depends on the ionization rate, and the atomic oxygen and water vapor densities. Odd hydrogen production is shown to exhibit diurnal and other time dependent variations during such an event at these altitudes, and the assumption that two odd hydrogen particles are always produced per ionization is reexamined.

  3. Molecular dynamics of a dilute solution of hydrogen in palladium

    NASA Astrophysics Data System (ADS)

    Pratt, Lawrence R.; Eckert, J.

    1989-06-01

    Molecular-dynamics results on a dilute solution of H in Pd are presented and compared with available incoherent inelastic neutron-scattering results. The embedded-atom model adopted here does a good job of describing the H-Pd atomic forces probed by incoherent inelastic neutron scattering. The time correlation functions associated with the computed spectra are strongly damped and indicative of the anharmonicity that has been suggested as the principal contribution to the anomalous isotope dependence of the superconducting transition temperature in PdH. These results highlight the fact that the H-atom vibrations in Pd-H solutions are low-frequency, large-amplitude vibrations relative to vibrations of H atoms in usual covalent interactions. The rms displacement of the H atom from its mean position in the center of the Pd octahedron compares favorably with the available neutron-diffraction results.

  4. Quantum Electrodynamics Effects in Rovibrational Spectra of Molecular Hydrogen.

    PubMed

    Komasa, Jacek; Piszczatowski, Konrad; Łach, Grzegorz; Przybytek, Michał; Jeziorski, Bogumił; Pachucki, Krzysztof

    2011-10-11

    The dissociation energies from all rovibrational levels of H2 and D2 in the ground electronic state are calculated with high accuracy by including relativistic and quantum electrodynamics (QED) effects in the nonadiabatic treatment of the nuclear motion. For D2, the obtained energies have theoretical uncertainties of 0.001 cm(-1). For H2, similar uncertainties are for the lowest levels, while for the higher ones the uncertainty increases to 0.005 cm(-1). Very good agreement with recent high-resolution measurements of the rotational v = 0 levels of H2, including states with large angular momentum J, is achieved. This agreement would not have been possible without accurate evaluation of the relativistic and QED contributions and may be viewed as the first observation of the QED effects, mainly the electron self-energy, in a molecular spectrum. For several electric quadrupole transitions, we still observe certain disagreement with experimental results, which remains to be explained.

  5. Molecular dynamics simulation of ion focusing and crowdion formation in self-ion-irradiated Fe

    NASA Astrophysics Data System (ADS)

    Chen, Di; Shao, Lin

    2012-02-01

    We have used molecular dynamics (MD) simulation to investigate damage and defect development in a <1 0 0> Fe substrate upon 2 keV Fe ion bombardment. The damage cascade formation is accompanied by atomic shifting over a limited distance along the direction of one atomic row, which leads to formation of crowdions aligned with <1 1 1> direction. At the end of structural relaxation and defect recombination, crowdions lead to formation of dumbbell defects - a type of vacancy-interstitial complexes having one vacancy between a pair of slightly displaced interstitials. The dumbbell defects are initially oriented along <1 1 1> direction. After a typical period of 0.2 ps, some dumbbell defects rotate towards <1 1 0> direction. Crowdion and dumbbell defect formation influence the time dependent damage buildups.

  6. Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A.

    PubMed Central

    Sagnella, D E; Laasonen, K; Klein, M L

    1996-01-01

    Proton transfer in biological systems is thought to often proceed through hydrogen-bonded chains of water molecules. The ion channel, gramicidin A (gA), houses within its helical structure just such a chain. Using the density functional theory based ab initio molecular dynamics Car-Parrinello method, the structure and dynamics of proton diffusion through a polyglycine analog of the gA ion channel has been investigated. In the channel, a proton, which is initially present as hydronium (H3O+), rapidly forms a strong hydrogen bond with a nearest neighbor water, yielding a transient H5O2+ complex. As in bulk water, strong hydrogen bonding of this complex to a second neighbor solvation shell is required for proton transfer to occur. Within gA, this second neighbor shell included not only a channel water molecule but also a carbonyl of the channel backbone. The present calculations suggest a transport mechanism in which a priori carbonyl solvation is a requirement for proton transfer. Images FIGURE 1 FIGURE 3 PMID:8873991

  7. Mid-Infrared Nice-Ohms Spectrometer for the Study of Cold Molecular Ions

    NASA Astrophysics Data System (ADS)

    Porambo, Michael; Pearson, Jessica; Talicska, Courtney; McCall, Benjamin J.

    2014-06-01

    Molecular ions are involved in the chemistry of many interesting systems, such as the atmosphere, combustion reactions, and the interstellar medium. Challenging aspects of studying molecular ions spectroscopically include producing ions in enough abundance and, for large or fluxional ions, overcoming the problem of quantum dilution at high vibrational and rotational temperature. Furthermore, highly precise transition frequencies are needed to answer many questions involving molecular ions, such as the presence of specific candidate ions in the interstellar medium. To address these challenges, we have constructed a mid-infrared spectrometer that uses a difference frequency generation (DFG) light source to probe cooled molecular ions produced in a continuous supersonic expansion discharge source. The cooling of the ions achieved through supersonic expansion mitigates the problem of quantum dilution. High sensitivity to detect the 1012 ions per cm3 produced is accomplished through the use of noise-immune cavity-enhanced optical heterodyne molecular spectroscopy (NICE-OHMS) as a detection technique. Finally, an optical frequency comb is used to measure the transition frequencies of molecular ions precisely. This talk will present the current status of the instrument and preliminary studies to optimize and characterize its performance. Initial studies of room temperature methane allowed us to verify the use of NICE-OHMS for inferring rotational temperature of a molecular sample through Boltzmann plot analysis. Spectroscopy of H_3^+ and HN_2^+ extended this temperature verification to molecular ions. Future work on H_2CO^+, with the goal of determining its rovibrational transitions to a precision on the order of 1 MHz to aid in astronomical detection, will also be presented.

  8. On the meniscus formation and the negative hydrogen ion extraction from ITER neutral beam injection relevant ion source

    NASA Astrophysics Data System (ADS)

    Mochalskyy, S.; Wünderlich, D.; Ruf, B.; Fantz, U.; Franzen, P.; Minea, T.

    2014-10-01

    The development of a large area (Asource,ITER = 0.9 × 2 m2) hydrogen negative ion (NI) source constitutes a crucial step in construction of the neutral beam injectors of the international fusion reactor ITER. To understand the plasma behaviour in the boundary layer close to the extraction system the 3D PIC MCC code ONIX is exploited. Direct cross checked analysis of the simulation and experimental results from the ITER-relevant BATMAN source testbed with a smaller area (Asource,BATMAN ≈ 0.32 × 0.59 m2) has been conducted for a low perveance beam, but for a full set of plasma parameters available. ONIX has been partially benchmarked by comparison to the results obtained using the commercial particle tracing code for positive ion extraction KOBRA3D. Very good agreement has been found in terms of meniscus position and its shape for simulations of different plasma densities. The influence of the initial plasma composition on the final meniscus structure was then investigated for NIs. As expected from the Child-Langmuir law, the results show that not only does the extraction potential play a crucial role on the meniscus formation, but also the initial plasma density and its electronegativity. For the given parameters, the calculated meniscus locates a few mm downstream of the plasma grid aperture provoking a direct NI extraction. Most of the surface produced NIs do not reach the plasma bulk, but move directly towards the extraction grid guided by the extraction field. Even for artificially increased electronegativity of the bulk plasma the extracted NI current from this region is low. This observation indicates a high relevance of the direct NI extraction. These calculations show that the extracted NI current from the bulk region is low even if a complete ion-ion plasma is assumed, meaning that direct extraction from surface produced ions should be present in order to obtain sufficiently high extracted NI current density. The calculated extracted currents, both ions

  9. Photovoltaic lithium-ion battery fabricated by molecular precursor method

    NASA Astrophysics Data System (ADS)

    Nagai, Hiroki; Suzuki, Tatsuya; Takahashi, Yoshihisa; Sato, Mitsunobu

    2016-06-01

    A novel thin-film lithium-ion battery (LIB) which can be charged by the light irradiation was fabricated by molecular precursor method. The unprecedented, translucent thin-film LIB, fabricated on a fluorine-doped tin oxide pre-coated glass substrate, was attained by using the active materials, titania for anode and LiCoO2 for cathode, respectively. The averaged potential at 2.04V was observed by applying a constant current of 0.2mA. Then, that at 1.82V was detected after 60s during the sequential self-discharge process. The charging voltage of the assembled battery was 1.38V with irradiation of 1-sun, the self-discharge voltage was 1.37V. Based on the calibration curve of the charging voltages over constant currents ranging from 0-1.0mA, the detected value can be theoretically reduced to the charging operation by applying a constant current of approximately 60μA. The charge and discharge of this device was stable voltage at least 30 cycles. The two-in-one device can simultaneously generate and store electricity from solar light, the renewable energy source, and may be applied in smart windows for distributed power system according to on-site demand.

  10. Nucleation and growth of platelets in hydrogen-ion-implanted silicon

    SciTech Connect

    Nastasi, Michael; Hoechbauer, Tobias; Lee, Jung-Kun; Misra, Amit; Hirth, John P.; Ridgway, Mark; Lafford, Tamzin

    2005-04-11

    H ion implantation into crystalline Si is known to result in the precipitation of planar defects in the form of platelets. Hydrogen-platelet formation is critical to the process that allows controlled cleavage of Si along the plane of the platelets and subsequent transfer and integration of thinly sliced Si with other substrates. Here we show that H-platelet formation is controlled by the depth of the radiation-induced damage and then develop a model that considers the influence of stress to correctly predict platelet orientation and the depth at which platelet nucleation density is a maximum.

  11. Decay of electrostatic hydrogen cyclotron waves into ion acoustic modes in auroral field lines

    NASA Astrophysics Data System (ADS)

    Bergmann, R.; Hudson, M. K.

    1987-03-01

    The coherent three-wave decay of a linearly unstable electrostatic hydrogen cyclotron (EHC) wave into stable EHC and ion acoustic modes is considered. The general problem of the three weakly interacting electrostatic normal modes in a Maxwellian plasma is discussed. EHC is examined in a fluid description, and the results are used to guide a similar study in a Vlasov plasma system intended to model the aurora acceleration region parameters. The time dependence of the decay in a simple three-wave interaction is presented in order to show how wave saturation can arise.

  12. Decay of electrostatic hydrogen cyclotron waves into ion acoustic modes in auroral field lines

    NASA Technical Reports Server (NTRS)

    Bergmann, R.; Hudson, M. K.

    1987-01-01

    The coherent three-wave decay of a linearly unstable electrostatic hydrogen cyclotron (EHC) wave into stable EHC and ion acoustic modes is considered. The general problem of the three weakly interacting electrostatic normal modes in a Maxwellian plasma is discussed. EHC is examined in a fluid description, and the results are used to guide a similar study in a Vlasov plasma system intended to model the aurora acceleration region parameters. The time dependence of the decay in a simple three-wave interaction is presented in order to show how wave saturation can arise.

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

    NASA Astrophysics Data System (ADS)

    Terry, William K.

    1990-08-01

    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 have been derived for impurity ions interacting with a weakly non-Maxwellian simple hydrogenic plasma. The derivation is sketched briefly in this Brief Communication; for details, the reader is referred to a supplementary report (see NTIS Document No. DE88017137).

  14. Crystal Properties and Radiation Effects in Solid Molecular Hydrogens

    SciTech Connect

    Kozioiziemski, B

    2000-09-01

    The crystal lattice structure, growth shapes and helium generated by beta-decay of solid deuterium-tritium (D-T) mixtures have been studied. Understanding of these D-T properties is important for predicting and optimizing the target design of the National Ignition Facility (NIF). Raman spectroscopy showed the D-T crystal structure is hexagonal close packed, common to the non-tritiated isotopes. The isotopic mixtures of both tritiated and non-tritiated species broadens the rotational transitions, especially of the lighter species in the mixture. The vibrational frequencies of each isotope is shifted to higher energy in the mixture than the pure components. The J = 1-0 population decreases exponentially with a 1/e time constant which rapidly increases above 10.5 K for both D{sub 2} and T{sub 2} in D-T. The conversion rate is nearly constant from 5 K to 10 K for both D{sub 2} and T{sub 2} at 7.1 hours and 2.1 hours, respectively. The smoothing of D-T layers by beta decay heating is limited by the crystal surface energy. Deuterium and hydrogen-deuteride crystals were grown at a number of temperatures below the triple point to determine the surface energy and roughening transition. Several distinct crystal shapes were observed on a number of different substrates. The a facet roughens between 0.9 T{sub TP} and T{sub TP}, while the c facet persists up to the melting temperature. This is very different from the behavior of the other rare gas crystals which grow completely rounded above 0.8 T{sub TP}. Helium bubbles formed as a product of the beta decay were observed using optical microscopy and the diffusion of smaller bubbles measured with dynamic light scattering. Bubble diffusion coefficients as high as 2.0 x 10{sup -16} m{sup 2}/s were measured for 10-50 nm bubbles. The bubbles move in response to a thermal gradient, with speeds between 1 {micro}m/hour and 100 {micro}m/hour for thermal gradients and temperatures appropriate to NIF targets.

  15. Molecular Conductance through a Quadruple-Hydrogen-Bond-Bridged Supramolecular Junction.

    PubMed

    Wang, Lin; Gong, Zhong-Liang; Li, Shu-Ying; Hong, Wenjing; Zhong, Yu-Wu; Wang, Dong; Wan, Li-Jun

    2016-09-26

    A series of self-complementary ureido pyrimidinedione (UPy) derivatives modified with different aurophilic anchoring groups were synthesized. Their electron transport properties through the quadruple hydrogen bonds in apolar solvent were probed employing the scanning tunneling microscopy break junction (STMBJ) technique. The molecule terminated with a thiol shows the optimal electron transport properties, with a statistical conductance value that approaches 10(-3)  G0 . The (1) H NMR spectra and control experiments verify the formation of quadruple hydrogen bonds, which can be effectively modulated by the polarity of the solvent environment. These findings provide a new design strategy for supramolecular circuit elements in molecular electronics. PMID:27576570

  16. Precise energy eigenvalues of hydrogen-like ion moving in quantum plasmas

    SciTech Connect

    Dutta, S.; Saha, Jayanta K.; Mukherjee, T. K.

    2015-06-15

    The analytic form of the electrostatic potential felt by a slowly moving test charge in quantum plasma is developed. It has been shown that the electrostatic potential is composed of two parts: the Debye-Huckel screening term and the near-field wake potential. The latter depends on the velocity of the test charge as well as on the number density of the plasma electrons. Rayleigh-Ritz variational calculation has been done to estimate precise energy eigenvalues of hydrogen-like carbon ion under such plasma environment. A detailed analysis shows that the energy levels gradually move to the continuum with increasing plasma electron density while the level crossing phenomenon has been observed with the variation of ion velocity.

  17. Mechanism of 'GSI oscillations' in electron capture by highly charged hydrogen-like atomic ions

    SciTech Connect

    Krainov, V. P.

    2012-07-15

    We suggest a qualitative explanation of oscillations in electron capture decays of hydrogen-like {sup 140}Pr and {sup 142}Pm ions observed recently in an ion experimental storage ring (ESR) of Gesellschaft fuer Schwerionenforschung (GSI) mbH, Darmstadt, Germany. This explanation is based on the electron multiphoton Rabi oscillations between two Zeeman states of the hyperfine ground level with the total angular momentum F = 1/2. The Zeeman splitting is produced by a constant magnetic field in the ESR. Transitions between these states are produced by the second, sufficiently strong alternating magnetic field that approximates realistic fields in the GSI ESR. The Zeeman splitting amounts to only about 10{sup -5} eV. This allows explaining the observed quantum beats with the period 7 s.

  18. Relativistic effects in the photoionization of hydrogen-like ions with screened Coulomb interaction

    SciTech Connect

    Xie, L. Y.; Wang, J. G.; Janev, R. K.

    2014-06-15

    The relativistic effects in the photoionization of hydrogen-like ion with screened Coulomb interaction of Yukawa type are studied for a broad range of screening lengths and photoelectron energies. The bound and continuum wave functions have been determined by solving the Dirac equation. The study is focused on the relativistic effects manifested in the characteristic features of photoionization cross section for electric dipole nl→ε,l±1 transitions: shape resonances, Cooper minima and cross section enhancements due to near-zero-energy states. It is shown that the main source of relativistic effects in these cross section features is the fine-structure splitting of bound state energy levels. The relativistic effects are studied in the photoionization of Fe{sup 25+} ion, as an example.

  19. Monitoring Surface Condition of Plasma Grid of a Negative Hydrogen Ion Source

    SciTech Connect

    Wada, M.; Kasuya, T.; Tokushige, S.; Kenmotsu, T.

    2011-09-26

    Surface condition of a plasma grid in a negative hydrogen ion source is controlled so as to maximize the beam current under a discharge operation with introducing Cs into the ion source. Photoelectric current induced by laser beams incident on the plasma grid can produce a signal to monitor the surface condition, but the signal detection can be easily hindered by plasma noise. Reduction in size of a detection electrode embedded in the plasma grid can improve signal-to-noise ratio of the photoelectric current from the electrode. To evaluate the feasibility of monitoring surface condition of a plasma gird by utilizing photoelectric effect, a small experimental setup capable of determining quantum yields of a surface in a cesiated plasma environment is being assembled. Some preliminary test results of the apparatus utilizing oxide cathodes are reported.

  20. Apparent Velocity Threshold in the Electronic Stopping of Slow Hydrogen Ions in LiF

    SciTech Connect

    Draxler, M.; Chenakin, S.P.; Markin, S.N.; Bauer, P.

    2005-09-09

    The electronic energy loss of hydrogen ions (protons and deuterons) in thin supported films of LiF has been studied in backscattering geometry for specific energies from 700 eV/u to 700 keV/u, using Rutherford backscattering spectroscopy and time-of-flight low-energy ion scattering spectroscopy. For specific energies below 8 keV/u, our data confirm velocity proportionality for the stopping cross section {epsilon} (like in a metal) down to 3.8 keV/u, as observed previously for protons and antiprotons despite the large band gap (14 eV) of LiF. Below 3.8 keV/u, the present results indicate an apparent velocity threshold at about 0.1 a.u. for the onset of electronic stopping.