WorldWideScience

Sample records for dynamically polarized hydrogen

  1. Dynamically polarized hydrogen target as a broadband, wavelength-independent thermal neutron spin polarizer

    International Nuclear Information System (INIS)

    Zhao Jinkui; Garamus, Vasil M.; Mueller, Wilhelm; Willumeit, Regine

    2005-01-01

    A hydrogen-rich sample with dynamically polarized hydrogen nuclei was tested as a wavelength-independent neutron transmission spin polarizer. The experiment used a modified setup of the dynamic nuclear polarization target station at the GKSS research center. The standard solvent sample at the GKSS DNP station was used. It is 2.8mm thick and consists of 43.4wt% water, 54.6wt% glycerol, and 2wt% of EHBA-Cr(v) complex. The wavelength of the incident neutrons for the transmission experiment was λ=8.1A with Δλ/λ=10%. The polarization of neutron beam after the target sample was analyzed with a supermirror analyzer. A neutron polarization of -52% was achieved at the hydrogen polarization of -69%. Further experiments will test the feasibility of other hydrogen-rich materials, such as methane, as the polarizer. A theoretical calculation shows that a polarized methane target would allow over 95% neutron polarizations with more than 30% transmission

  2. Lunar true polar wander inferred from polar hydrogen.

    Science.gov (United States)

    Siegler, M A; Miller, R S; Keane, J T; Laneuville, M; Paige, D A; Matsuyama, I; Lawrence, D J; Crotts, A; Poston, M J

    2016-03-24

    The earliest dynamic and thermal history of the Moon is not well understood. The hydrogen content of deposits near the lunar poles may yield insight into this history, because these deposits (which are probably composed of water ice) survive only if they remain in permanent shadow. If the orientation of the Moon has changed, then the locations of the shadowed regions will also have changed. The polar hydrogen deposits have been mapped by orbiting neutron spectrometers, and their observed spatial distribution does not match the expected distribution of water ice inferred from present-day lunar temperatures. This finding is in contrast to the distribution of volatiles observed in similar thermal environments at Mercury's poles. Here we show that polar hydrogen preserves evidence that the spin axis of the Moon has shifted: the hydrogen deposits are antipodal and displaced equally from each pole along opposite longitudes. From the direction and magnitude of the inferred reorientation, and from analysis of the moments of inertia of the Moon, we hypothesize that this change in the spin axis, known as true polar wander, was caused by a low-density thermal anomaly beneath the Procellarum region. Radiogenic heating within this region resulted in the bulk of lunar mare volcanism and altered the density structure of the Moon, changing its moments of inertia. This resulted in true polar wander consistent with the observed remnant polar hydrogen. This thermal anomaly still exists and, in part, controls the current orientation of the Moon. The Procellarum region was most geologically active early in lunar history, which implies that polar wander initiated billions of years ago and that a large portion of the measured polar hydrogen is ancient, recording early delivery of water to the inner Solar System. Our hypothesis provides an explanation for the antipodal distribution of lunar polar hydrogen, and connects polar volatiles to the geologic and geophysical evolution of the Moon

  3. Dynamic nuclear spin polarization

    Energy Technology Data Exchange (ETDEWEB)

    Stuhrmann, H B [GKSS-Forschungszentrum Geesthacht GmbH (Germany)

    1996-11-01

    Polarized neutron scattering from dynamic polarized targets has been applied to various hydrogenous materials at different laboratories. In situ structures of macromolecular components have been determined by nuclear spin contrast variation with an unprecedented precision. The experiments of selective nuclear spin depolarisation not only opened a new dimension to structural studies but also revealed phenomena related to propagation of nuclear spin polarization and the interplay of nuclear polarisation with the electronic spin system. The observation of electron spin label dependent nuclear spin polarisation domains by NMR and polarized neutron scattering opens a way to generalize the method of nuclear spin contrast variation and most importantly it avoids precontrasting by specific deuteration. It also likely might tell us more about the mechanism of dynamic nuclear spin polarisation. (author) 4 figs., refs.

  4. Hydrogen bond dynamics in bulk alcohols.

    Science.gov (United States)

    Shinokita, Keisuke; Cunha, Ana V; Jansen, Thomas L C; Pshenichnikov, Maxim S

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics-quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid--alcohols--has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  5. Hydrogen bond dynamics in bulk alcohols

    International Nuclear Information System (INIS)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.

    2015-01-01

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups

  6. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  7. Optical pumping production of spin polarized hydrogen

    International Nuclear Information System (INIS)

    Knize, R.J.; Happer, W.; Cecchi, J.L.

    1984-01-01

    There has been much interest recently in the production of large quantities of spin polarized hydrogen in various fields including controlled fusion, quantum fluids, high energy, and nuclear physics. One promising method for the development of large quantities of spin polarized hydrogen is the utilization of optical pumping with a laser. Optical pumping is a process where photon angular momentum is converted into electron and nuclear spin. The advent of tunable CW dye lasers (approx. 1 watt) allow the production of greater than 10 18 polarized atoms/sec. We have begun a program at Princeton to investigate the physics and technology of using optical pumping to produce large quantities of spin polarized hydrogen. Initial experiments have been done in small closed glass cells. Eventually, a flowing system, open target, or polarized ion source could be constructed

  8. Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Xuetao; Li, Wen; Schlegel, H. Bernhard, E-mail: hbs@chem.wayne.edu [Department of Chemistry, Wayne State University, Detroit, Michigan 48202 (United States)

    2016-08-28

    The hydrogens in protonated acetylene are very mobile and can easily migrate around the C{sub 2} core by moving between classical and non-classical structures of the cation. The lowest energy structure is the T-shaped, non-classical cation with a hydrogen bridging the two carbons. Conversion to the classical H{sub 2}CCH{sup +} ion requires only 4 kcal/mol. The effect of circularly polarized light on the migration of hydrogens in oriented C{sub 2}H{sub 3}{sup +} has been simulated by Born-Oppenheimer molecular dynamics. Classical trajectory calculations were carried out with the M062X/6-311+G(3df,2pd) level of theory using linearly and circularly polarized 32 cycle 7 μm cosine squared pulses with peak intensity of 5.6 × 10{sup 13} W/cm{sup 2} and 3.15 × 10{sup 13} W/cm{sup 2}, respectively. These linearly and circularly polarized pulses transfer similar amounts of energy and total angular momentum to C{sub 2}H{sub 3}{sup +}. The average angular momentum vectors of the three hydrogens show opposite directions of rotation for right and left circularly polarized light, but no directional preference for linearly polarized light. This difference results in an appreciable amount of angular displacement of the three hydrogens relative to the C{sub 2} core for circularly polarized light, but only an insignificant amount for linearly polarized light. Over the course of the simulation with circularly polarized light, this corresponds to a propeller-like motion of the three hydrogens around the C{sub 2} core of protonated acetylene.

  9. Chaotic scattering from hydrogen atoms in a circularly polarized laser field

    International Nuclear Information System (INIS)

    Okon, Elias; Parker, William; Chism, Will; Reichl, Linda E.

    2002-01-01

    We investigate the classical dynamics of a hydrogen atom in a circularly polarized laser beam with finite radius. The spatial cutoff for the laser field allows us to use scattering processes to examine the laser-atom dynamics. We find that for certain field parameters, the delay times, the angular momentum, and the distance of closest approach of the scattered electron exhibit fractal behavior. This fractal behavior is a signature of chaos in the dynamics of the atom-field system

  10. Laser-driven polarized sources of hydrogen and deuterium

    International Nuclear Information System (INIS)

    Young, L.; Holt, R.J.; Green, M.C.; Kowalczyk, R.S.

    1988-01-01

    A novel laser-driven polarized source of hydrogen and deuterium which operates on the principle of spin exchange optical pumping is described. The advantages of this method over conventional polarized sources for internal target experiments are presented. Technological difficulties which prevent ideal source operation are outlined along with proposed solutions. At present, the laser-driven polarized hydrogen source delivers 8 /times/ 10 16 atoms/s with a polarization (P/sub z/) of 24%. 9 refs., 2 figs

  11. Laser-driven nuclear-polarized hydrogen internal gas target

    International Nuclear Information System (INIS)

    Seely, J.; Crawford, C.; Clasie, B.; Xu, W.; Dutta, D.; Gao, H.

    2006-01-01

    We report the performance of a laser-driven polarized internal hydrogen gas target (LDT) in a configuration similar to that used in scattering experiments. This target used the technique of spin-exchange optical pumping to produce nuclear spin polarized hydrogen gas that was fed into a cylindrical storage (target) cell. We present in this paper the performance of the target, methods that were tried to improve the figure-of-merit (FOM) of the target, and a Monte Carlo simulation of spin-exchange optical pumping. The dimensions of the apparatus were optimized using the simulation and the experimental results were in good agreement with the results from the simulation. The best experimental result achieved was at a hydrogen flow rate of 1.1x10 18 atoms/s, where the sample beam exiting the storage cell had 58.2% degree of dissociation and 50.5% polarization. Based on this measurement, the atomic fraction in the storage cell was 49.6% and the density averaged nuclear polarization was 25.0%. This represents the highest FOM for hydrogen from an LDT and is higher than the best FOM reported by atomic beam sources that used storage cells

  12. Intense field stabilization in circular polarization: Three-dimensional time-dependent dynamics

    International Nuclear Information System (INIS)

    Choi, Dae-Il; Chism, Will

    2002-01-01

    We investigate the stabilization of hydrogen atoms in a circularly polarized laser field. We use a three-dimensional, time-dependent approach to study the quantum dynamics of hydrogen atoms subject to high-intensity, short-wavelength, laser pulses. We find an enhanced survival probability as the field is increased under fixed envelope conditions. We also confirm wave packet behaviors previously seen in two-dimensional time-dependent computations

  13. Polarization of lanthanum nucleus by dynamic polarization method

    International Nuclear Information System (INIS)

    Adachi, Toshikazu; Ishimoto, Shigeru; Masuda, Yasuhiro; Morimoto, Kimio

    1989-01-01

    Preliminary studies have been carried out concerning the application of a dynamic polarization method to polarizing lanthanum fluoride single crystal to be employed as target in experiments with time reversal invariance. The present report briefly outlines the dynamic polarization method and describes some preliminary studies carried out so far. Dynamic polarization is of particular importance because no techniques are currently available that can produce highly polarized static nucleus. Spin interaction between electrons and protons (nuclei) plays a major role in the dynamic polarization method. In a thermal equilibrium state, electrons are polarized almost completely while most protons are not polarized. Positively polarized proton spin is produced by applying microwave to this system. The most hopeful candidate target material is single crystal of LaF 3 containing neodymium because the crystal is chemically stable and easy to handle. The spin direction is of great importance in experiments with time reversal invariance. The spin of neutrons in the target can be cancelled by adjusting the external magnetic field applied to a frozen polarized target. In a frozen spin state, the polarity decreases slowly with a relaxation time that depends on the external magnetic field and temperature. (N.K.)

  14. Hydrogen Distribution in the Lunar Polar Regions

    Science.gov (United States)

    Sanin, A. B.; Mitrofanov, I. G.; Litvak, M. L.; Bakhtin, B. N.; Bodnarik, J. G.; Boynton, W. V.; Chin, G.; Evans, L. G.; Harshmann, K.; Fedosov, F.; hide

    2016-01-01

    We present a method of conversion of the lunar neutron counting rate measured by the Lunar Reconnaissance Orbiter (LRO) Lunar Exploration Neutron Detector (LEND) instrument collimated neutron detectors, to water equivalent hydrogen (WEH) in the top approximately 1 m layer of lunar regolith. Polar maps of the Moon’s inferred hydrogen abundance are presented and discussed.

  15. Laser driven source of spin polarized atomic deuterium and hydrogen

    International Nuclear Information System (INIS)

    Poelker, M.; Coulter, K.P.; Holt, R.J.

    1993-01-01

    Optical pumping of potassium atoms in the presence of a high magnetic field followed by spin exchange collisions with deuterium (hydrogen) is shown to yield a high flux of spin polarized atomic deuterium (hydrogen). The performance of the laser driven source has been characterized as a function of deuterium (hydrogen) flow rate, potassium density, pump laser power, and magnetic field. Under appropriate conditions, the authors have observed deuterium atomic polarization as high as 75% at a flow rate 4.2x10 17 atoms/second. Preliminary results suggest that high nuclear polarizations are obtained in the absence of weak field rf transitions as a result of a spin temperature distribution that evolves through frequent H-H (D-D) collisions

  16. Dynamically polarized samples for neutron protein crystallography at the Spallation Neutron Source

    International Nuclear Information System (INIS)

    Zhao, Jinkui; Pierce, Josh; Robertson, J. L.; Herwig, Kenneth W.; Myles, Dean; Cuneo, Matt; Li, Le; Meilleur, Flora; Standaert, Bob

    2016-01-01

    To prepare for the next generation neutron scattering instruments for the planned second target station at the Spallation Neutron Source (SNS) and to broaden the scientific impact of neutron protein crystallography at the Oak Ridge National Laboratory, we have recently ramped up our efforts to develop a dynamically polarized target for neutron protein crystallography at the SNS. Proteins contain a large amount of hydrogen which contributes to incoherent diffraction background and limits the sensitivity of neutron protein crystallography. This incoherent background can be suppressed by using polarized neutron diffraction, which in the same time also improves the coherent diffraction signal. Our plan is to develop a custom Dynamic Nuclear Polarization (DNP) setup tailored to neutron protein diffraction instruments. Protein crystals will be polarized at a magnetic field of 5 T and temperatures of below 1 K. After the dynamic polarization process, the sample will be brought to a frozen-spin mode in a 0.5 T holding field and at temperatures below 100 mK. In a parallel effort, we are also investigating various ways of incorporating polarization agents needed for DNP, such as site specific spin labels, into protein crystals. (paper)

  17. Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in a polar liquid

    International Nuclear Information System (INIS)

    Hanna, Gabriel; Geva, Eitan

    2010-01-01

    The signature of hydrogen-bond strength on the one- and two-dimensional infrared spectra of the hydrogen-stretch in a hydrogen-bonded complex dissolved in a polar liquid was investigated via mixed quantum-classical molecular dynamics simulations. Non-Condon effects were found to intensify with increasing hydrogen-bond strength and to shift oscillator strength from the stable configurations that correspond to the ionic and covalent tautomers into unstable configurations that correspond to the transition-state between them. The transition-state peak is observed to blue shift and increase in intensity with increasing hydrogen-bond strength, and to dominate the spectra in the case of a strong hydrogen-bond. It is argued that the application of multidimensional infrared spectroscopy in the region of the transition-state peak can provide a uniquely direct probe of the molecular events underlying breaking and forming of hydrogen-bonds in the condensed phase.

  18. Two-color stabilization of atomic hydrogen in circularly polarized laser fields

    International Nuclear Information System (INIS)

    Bauer, D.; Ceccherini, F.

    2002-01-01

    The dynamic stabilization of atomic hydrogen against ionization in high-frequency single- and two-color, circularly polarized laser pulses is observed by numerically solving the three-dimensional, time-dependent Schroedinger equation. The single-color case is revisited and numerically determined ionization rates are compared with both, the exact and the approximate high-frequency Floquet rates. The positions of the peaks in the photoelectron spectra can be explained with the help of dressed initial states. In two-color laser fields of opposite circular polarization, the stabilized probability density may be shaped in various ways. For laser frequencies ω 1 and ω 2 =nω 1 , n=2,3,..., and sufficiently large excursion amplitudes (n+1) distinct probability density peaks are observed. This may be viewed as the generalization of the well-known 'dichotomy' in linearly polarized laser fields, i.e, as 'trichotomy', 'quatrochotomy', 'pentachotomy' etc. All those observed structures and their 'hula-hoop'-like dynamics can be understood with the help of high-frequency Floquet theory and the two-color Kramers-Henneberger transformation. The shaping of the probability density in the stabilization regime can be realized without additional loss in the survival probability, as compared to the corresponding single-color results

  19. Performance of a hydrogen/deuterium polarized gas target in a storage ring

    NARCIS (Netherlands)

    van Buuren, L.D.; Szczerba, D.; van den Brand, J.F.J.; Bulten, H.J.; Klous, S.; Mul, F.A.; Poolman, H.R.; Simani, M.C.

    2001-01-01

    The performance of a hydrogen/deuterium polarized gas target in a storage ring is presented. The target setup consisted of an atomic beam source, a cryogenic storage cell and a Breit-Rabi polarimeter. High frequency transition units were constructed to produce vector polarized hydrogen and

  20. A laser-driven source of polarized hydrogen and deuterium

    International Nuclear Information System (INIS)

    Young, L.; Holt, R.J.; Gilman, R.A.; Kowalczyk, R.; Coulter, K.

    1989-01-01

    A novel laser-driven polarized source of hydrogen and deuterium which operates on the principle of spin-exchange optical pumping is being developed. This source is designed to operate as an internal target in an electron storage ring for fundamental studies of spin-dependent structure of nuclei. It has the potential to exceed the flux from existing conventional sources (3 times 10 16/ s) by an order of magnitude. Currently, the source delivers hydrogen at a flux of 8 times 10 16 atoms/s with an atomic polarization of 24% and deuterium at 6 times 10 16 atoms/s with a polarization of 29%. Technical obstacles which have been overcome, with varying degrees of success are complete Doppler-coverage in the optical-pumping stage without the use of a buffer gas, wall-induced depolarization and radiation-trapping. Future improvements should allow achievement of the design goals of 4 times 10 17 atoms/s with a polarization of 50%. 8 refs., 2 figs

  1. Dynamically Polarized Sample for Neutron Scattering At the Spallation Neutron Source

    International Nuclear Information System (INIS)

    Pierce, Josh; Zhao, J. K.; Crabb, Don

    2009-01-01

    The recently constructed Spallation Neutron Source at the Oak Ridge National Laboratory is quickly becoming the world's leader in neutron scattering sciences. In addition to the world's most intense pulsed neutron source, we are continuously constructing state of the art neutron scattering instruments as well as sample environments to address today and tomorrow's challenges in materials research. The Dynamically Polarized Sample project at the SNS is aimed at taking maximum advantage of polarized neutron scattering from polarized samples, especially biological samples that are abundant in hydrogen. Polarized neutron scattering will allow us drastically increase the signal to noise ratio in experiments such as neutron protein crystallography. The DPS project is near completion and all key components have been tested. Here we report the current status of the project.

  2. The CERN polarized atomic hydrogen beam target project

    International Nuclear Information System (INIS)

    Kubischta, W.; Dick, L.

    1990-01-01

    The UA6-experiment at the CERN p bar p Colider is at present using an unpolarized hydrogen cluster target with a thickness up to 5.10 14 atoms/cm 2 . It is planned to replace this target by a polarized atomic hydrogen beam target with a thickness up to about 10 13 atoms/cm 2 . This paper discusses basic requirements and results of atom optical calculations

  3. Polarization-induced sigma-holes and hydrogen bonding

    Czech Academy of Sciences Publication Activity Database

    Hennemann, M.; Murray, J. S.; Politzer, P.; Riley, Kevin Eugene; Clark, T.

    2012-01-01

    Roč. 18, č. 6 (2012), s. 2461-2469 ISSN 1610-2940 Institutional research plan: CEZ:AV0Z40550506 Keywords : hydrogen bond * sigma-hole * polarization * field effect * ab initio calculation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.984, year: 2012

  4. NMR at earth's magnetic field using para-hydrogen induced polarization

    NARCIS (Netherlands)

    Hamans, B.C.; Andreychenko, A.; Heerschap, A.; Wijmenga, S.S.; Tessari, M.

    2011-01-01

    A method to achieve NMR of dilute samples in the earth's magnetic field by applying para-hydrogen induced polarization is presented. Maximum achievable polarization enhancements were calculated by numerically simulating the experiment and compared to the experimental results and to the thermal

  5. Laser-driven polarized hydrogen and deuterium internal targets

    International Nuclear Information System (INIS)

    Jones, C.E.; Fedchak, J.A.; Kowalczyk, R.S.

    1995-01-01

    After completing comprehensive tests of the performance of the source with both hydrogen and deuterium gas, we began tests of a realistic polarized deuterium internal target. These tests involve characterizing the atomic polarization and dissociation fraction of atoms in a storage cell as a function of flow and magnetic field, and making direct measurements of the average nuclear tensor polarization of deuterium atoms in the storage cell. Transfer of polarization from the atomic electron to the nucleus as a result of D-D spin-exchange collisions was observed in deuterium, verifying calculations suggesting that high vector polarization in both hydrogen and deuterium can be obtained in a gas in spin temperature equilibrium without inducing RF transitions between the magnetic substates. In order to improve the durability of the system, the source glassware was redesigned to simplify construction and installation and eliminate stress points that led to frequent breakage. Improvements made to the nuclear polarimeter, which used the low energy 3 H(d,n) 4 He reaction to analyze the tensor polarization of the deuterium, included installing acceleration lenses constructed of wire mesh to improve pumping conductance, construction of a new holding field coil, and elimination of the Wien filter from the setup. These changes substantially simplified operation of the polarimeter and should have reduced depolarization in collisions with the wall. However, when a number of tests failed to show an improvement of the nuclear polarization, it was discovered that extended operation of the system with a section of teflon as a getter for potassium caused the dissociation fraction to decline with time under realistic operating conditions, suggesting that teflon may not be a suitable material to eliminate potassium from the target. We are replacing the teflon surfaces with drifilm-coated ones and plan to continue tests of the polarized internal target in this configuration

  6. Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Saito, Seiki; Nakamura, Hiroaki; Ito, Atsushi

    2010-01-01

    Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle θ and azimuthal angle φ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle θ. Reflection rate becomes larger with increasing θ, and the θ dependence of adsorption rate is also found. The θ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. φ dependence of penetration rate is also found for large θ. (author)

  7. Polarization dynamics and polarization time of random three-dimensional electromagnetic fields

    International Nuclear Information System (INIS)

    Voipio, Timo; Setaelae, Tero; Shevchenko, Andriy; Friberg, Ari T.

    2010-01-01

    We investigate the polarization dynamics of random, stationary three-dimensional (3D) electromagnetic fields. For analyzing the time evolution of the instantaneous polarization state, two intensity-normalized polarization autocorrelation functions are introduced, one based on a geometric approach with the Poincare vectors and the other on energy considerations with the Jones vectors. Both approaches lead to the same conclusions on the rate and strength of the polarization dynamics and enable the definition of a polarization time over which the state of polarization remains essentially unchanged. For fields obeying Gaussian statistics, the two correlation functions are shown to be expressible in terms of quantities characterizing partial 3D polarization and electromagnetic coherence. The 3D degree of polarization is found to have the same meaning in the 3D polarization dynamics as the usual two-dimensional (2D) degree of polarization does with planar fields. The formalism is demonstrated with several examples, and it is expected to be useful in applications dealing with polarization fluctuations of 3D light.

  8. Polarization measurement of atomic hydrogen beam spin-exchanged with optically oriented sodium atoms

    International Nuclear Information System (INIS)

    Ueno, Akira; Ogura, Kouichi; Wakuta, Yoshihisa; Kumabe, Isao

    1988-01-01

    The spin-exchange reaction between hydrogen atoms and optically oriented sodium atoms was used to produce a polarized atomic hydrogen beam. The electron-spin polarization of the atomic hydrogen beam, which underwent the spin-exchange reaction with the optically oriented sodium atoms, was measured. A beam polarization of -(8.0±0.6)% was obtained when the thickness and polarization of the sodium target were (5.78±0.23)x10 13 atoms/cm 2 and -(39.6±1.6)%, respectively. The value of the spin-exchange cross section in the forward scattering direction, whose scattering angle in the laboratory system was less than 1.0 0 , was obtained from the experimental results as Δσ ex =(3.39±0.34)x10 -15 cm 2 . This value is almost seven times larger than the theoretical value calculated from the Na-H potential. The potential was computed quantum mechanically in the space of the appropriate wave functions of the hydrogen and the sodium atoms. (orig./HSI)

  9. Tests of a polarized source of hydrogen and deuterium based on spin-exchange optical pumping and a storage cell for polarized deuterium

    International Nuclear Information System (INIS)

    Holt, R.J.; Gilman, R.; Kinney, E.R.

    1988-01-01

    A novel laser-driven polarized source of hydrogen and deuterium which is based on the principle of spin-exchange optical pumping has been developed at Argonne. The advantages of this method over conventional polarized sources for internal target experiments is discussed. At present, the laser-driven polarized source delivers hydrogen 8 x 10 16 atoms/s with a polarization of 24% and deuterium at 6 x 10 16 atoms/s with a polarization of 25%. A passive storage cell for polarized deuterium was tested in the VEPP-3 electron storage ring. The storage cell was found to increase the target thickness by approximately a factor of three and no loss in polarization was observed. 10 refs., 4 figs., 2 tabs

  10. Dynamic polarization of radioactive nuclei

    International Nuclear Information System (INIS)

    Kiselev, Yu.F.; Lyuboshits, V.L.; )

    2001-01-01

    Radioactive nuclei, embedded into a frozen polarized proton target, atr proposed to polarize by means of some dynamic polarization methods. Angular distributions of γ-quanta emitted ny 22 Na(3 + ) in the cascade β-γ-radiation are calculated. It is shown that this distribution does not depend on the spin temperature sing at the Boltzmann distribution of populations among the Zeeman magnetic substates, whereas the tensor polarization of quadrupole nuclei, placed in the electric field of the crystal, causes the considerable sing dependence. The new method promises wide opportunities for the magnetic structure investigations as well as for the study of spin-spin interaction dynamics of rare nuclei in dielectrics. Physical-technical advantages and disadvantages of the given method are discussed for the polarization of heavy nuclei in the on-line implantation mode [ru

  11. Microwave-gated dynamic nuclear polarization

    DEFF Research Database (Denmark)

    Bornet, Aurélien; Pinon, Arthur; Jhajharia, Aditya

    2016-01-01

    Dissolution dynamic nuclear polarization (D-DNP) has become a method of choice to enhance signals in nuclear magnetic resonance (NMR). Recently, we have proposed to combine cross-polarization (CP) with D-DNP to provide high polarization P((13)C) in short build-up times. In this paper, we show...

  12. Spin-polarized hydrogen, deuterium, and tritium : I

    International Nuclear Information System (INIS)

    Haugen, M.; Ostgaard, E.

    1989-01-01

    The ground-state energy of spin-polarized hydrogen, deuterium and tritium is calculated by means of a modified variational lowest order constrained-variation method, and the calculations are done for five different two-body potentials. Spin-polarized H is not self-bound according to our theoretical results for the ground-state binding energy. For spin-polarized D, however, we obtain theoretical results for the ground-state binding energy per particle from -0.4 K at an equilibrium particle density of 0.25 σ -3 or a molar volume of 121 cm 3 /mol to +0.32 K at an equilibrium particle density of 0.21 σ -3 or a molar volume of 142 cm 3 /mol, where σ = 3.69 A (1A = 10 -10 m). It is, therefore, not clear whether spin-polarized deuterium should be self-bound or not. For spin-polarized T, we obtain theoretical results for the ground-state binding energy per particle from -4.73 K at an equilibrium particle density of 0.41 σ -3 or a molar volume of 74 cm 3 /mol to -1.21 K at an equilibrium particle density of 0.28 σ -3 or a molar volume of 109 cm 3 /mol. (Author) 27 refs., 9 figs., tab

  13. Polarization measurement for internal polarized gaseous targets

    International Nuclear Information System (INIS)

    Ye Zhenyu; Ye Yunxiu; Lv Haijiang; Mao Yajun

    2004-01-01

    The authors present an introduction to internal polarized gaseous targets, polarization method, polarization measurement method and procedure. To get the total nuclear polarization of hydrogen atoms (including the polarization of the recombined hydrogen molecules) in the target cell, authors have measured the parameters relating to atomic polarization and polarized hydrogen atoms and molecules. The total polarization of the target during our measurement is P T =0.853 ± 0.036. (authors)

  14. On the inversion of the scattering polarization and the Hanle effect signals in the hydrogen Lyα line

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, R. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Asensio Ramos, A.; Manso Sainz, R.; Trujillo Bueno, J. [Instituto de Astrofisica de Canarias, E-38205 La Laguna, Tenerife (Spain); Belluzzi, L. [Istituto Ricerche Solari Locarno (IRSOL), via Patocchi, 6605 Locarno Monti (Switzerland); Štěpán, J. [Astronomical Institute of the Academy of Sciences, Fričova 298, 251 65 Ondřejov (Czech Republic); Goto, M. [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki, Gifu 509-5292 (Japan); Tsuneta, S., E-mail: ryoko.ishikawa@nao.ac.jp [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, 3-1-1 Yoshinodai, Chuo, Sagamihara, Kanagawa 252-5210 (Japan)

    2014-06-01

    Magnetic field measurements in the upper chromosphere and above, where the gas-to-magnetic pressure ratio β is lower than unity, are essential for understanding the thermal structure and dynamical activity of the solar atmosphere. Recent developments in the theory and numerical modeling of polarization in spectral lines have suggested that information on the magnetic field of the chromosphere-corona transition region could be obtained by measuring the linear polarization of the solar disk radiation at the core of the hydrogen Lyα line at 121.6 nm, which is produced by scattering processes and the Hanle effect. The Chromospheric Lyman-Alpha SpectroPolarimeter (CLASP) sounding rocket experiment aims to measure the intensity (Stokes I) and the linear polarization profiles (Q/I and U/I) of the hydrogen Lyα line. In this paper, we clarify the information that the Hanle effect can provide by applying a Stokes inversion technique based on a database search. The database contains all theoretical Q/I and U/I profiles calculated in a one-dimensional semi-empirical model of the solar atmosphere for all possible values of the strength, inclination, and azimuth of the magnetic field vector, though this atmospheric region is highly inhomogeneous and dynamic. We focus on understanding the sensitivity of the inversion results to the noise and spectral resolution of the synthetic observations as well as the ambiguities and limitation inherent to the Hanle effect when only the hydrogen Lyα is used. We conclude that spectropolarimetric observations with CLASP can indeed be a suitable diagnostic tool for probing the magnetism of the transition region, especially when complemented with information on the magnetic field azimuth that can be obtained from other instruments.

  15. A polarized hydrogen/deuterium atomic beam source for internal target experiments

    International Nuclear Information System (INIS)

    Szczerba, D.; Buuren, L.D. van; Brand, J.F.J. van den; Bulten, H.J.; Ferro-Luzzi, M.; Klous, S.; Kolster, H.; Lang, J.; Mul, F.; Poolman, H.R.; Simani, M.C.

    2000-01-01

    A high-brightness hydrogen/deuterium atomic beam source is presented. The apparatus, previously used in electron scattering experiments with tensor-polarized deuterium (Ferro-Luzzi et al., Phys. Rev. Lett. 77 (1996) 2630; van den Brand et al., Phys. Rev. Lett. 78 (1997) 1235; Zhou et al., Phys. Rev. Lett. 82 (1998) 687; Bouwhuis et al., Phys. Rev. Lett. 82 (1999) 3755), was configured as a source for internal target experiments to measure single- and double-polarization observables, with either polarized hydrogen or vector/tensor polarized deuterium. The atomic beam intensity was enhanced by a factor of ∼2.5 by optimizing the Stern-Gerlach focusing system using high tip-field (∼1.5 T) rare-earth permanent magnets, and by increasing the pumping speed in the beam-formation chamber. Fluxes of (5.9±0.2)x10 16 1 H/s were measured in a diameter 12 mmx122 mm compression tube with its entrance at a distance of 27 cm from the last focusing element. The total output flux amounted to (7.6±0.2)x10 16 1 H/s

  16. Performance of a hydrogen/deuterium polarized gas target in a storage ring

    International Nuclear Information System (INIS)

    Buuren, L.D. van; Szczerba, D.; Brand, J.F.J. van den; Bulten, H.J.; Ferro-Luzzi, M.; Klous, S.; Kolster, H.; Lang, J.; Mul, F.A.; Poolman, H.R.; Simani, M.C.

    2001-01-01

    The performance of a high-density polarized hydrogen/deuterium gas target internal to a medium-energy electron storage ring is presented. Compared to our previous electron scattering experiments with tensor-polarized deuterium at NIKHEF (Zhou et al., Nucl. Instr. and Meth. A 378 (1996) 40; Ferro-Luzzi et al., Phys. Rev. Lett. 77 (1996) 2630; Van den Brand et al., Phys. Rev. Lett. 78 (1997) 1235; Bouwhuis et al., Phys. Rev. Lett. 82 (1999) 687; Zhou et al., Phys. Rev. Lett. 82 (1999) 687) the target figure of merit, (polarization) 2 xluminosity, was improved by more than an order of magnitude. The target density was increased by upgrading the flux of nuclear-polarized atoms injected into the storage cell and by using a longer (60 cm) and colder (∼70 K) storage cell. A maximal target thickness of 1.2 (1.1)±0.1x10 14 nuclei/cm 2 was achieved with deuterium (hydrogen). With typical beam currents of 110 mA, this corresponds to a luminosity of about 8.4 (7.8)±0.8x10 31 e - nuclei cm -2 s -1 . By reducing the molecular background and using a stronger target guide field, a higher polarization was achieved. The target was used in combination with a 720 MeV polarized electron beam stored in the AmPS ring (NIKHEF) to measure spin observables in electron-proton and electron-deuteron scattering. Scattered electrons were detected in a large acceptance magnetic spectrometer. Ejected hadrons were detected in a single time-of-flight scintillator array. The product of beam and target vector polarization, P e P t , was determined from the known spin-correlation parameters of e'p quasi-elastic (or elastic) scattering. With the deuterium (hydrogen) target, values up to P e P t =0.49±0.03 (0.32±0.03) were obtained with an electron beam polarization of P e =0.62±0.04 (0.56±0.03) as measured with a Compton backscattering polarimeter (Passchier et al., Nucl. Instr. and Meth. A 414 (1998) 4988). From this, we deduce a cell-averaged target polarization of P t =0.78±0.07 (0.58±0

  17. New directions in the theory of spin-polarized atomic hydrogen and deuterium

    International Nuclear Information System (INIS)

    Koelman, J.M.V.A.

    1988-01-01

    The three chapters of this thesis dealing with collisions between hydrogen (or deuterium) atoms in their ground state, each treat a different development in the theory of atomic hydrogen or deuterium gas. The decay due to interatomic collisions hindered till now all attempts to reach the low temperature, high-density regime where effects due to degeneracy are expected to show up. In ch. 2 a simple way out is presented for the case of Fermi gases: In spin-polarized Fermi systems at very low temperatures collisions are much effective than in Bose systems. For the Fermi gas, consisting of magnetically confined deuterium atoms, it appears that fast spin-exchange collisions automatically lead to a completely spin-polarized gas for which the spin-relaxation limited lifetime increases dramatically with decreasing temperature. As also the ratio of internal thermalization rate over decay rate increases with decreasing temperature, this gas can be cooled by forced evaporation down to very low temperatures. In ch. 3 it iis shown that the nuclear spin dynamics due to the hyperfine interaction during collisions, strongly limits the improvement in frequency stability attainable by H masers operating at low temperatures. In ch. 4 the phenomenon of spin waves is studied. It is shown that, despite the fact that interactions between two atoms are nuclear-spin independent, the outcome of a scattering event does not depend on the nuclear spins involved due to the particle indistinguishability effects at low collision energies. This effect gives rise to quantum phenomena on a macroscopic scale via the occurrence of spin waves. (author). 185 refs.; 34 figs

  18. Laser-driven source of spin-polarized atomic hydrogen and deuterium

    International Nuclear Information System (INIS)

    Poelker, M.

    1995-01-01

    A laser-driven source of spin-polarized hydrogen (H) and deuterium (D) that relies on the technique of optical pumping spin exchange has been constructed. In this source, H or D atoms and potassium atoms flow continuously through a drifilm-coated spin-exchange cell where potassium atoms are optically pumped with circularly-polarized laser light in a high magnetic field. The H or D atoms become polarized through spin-exchange collisions with polarized potassium atoms. High electron polarization (∼80%) has been measured for H and D atoms at flow rates ∼2x10 17 atoms/s. Lower polarization values are measured for flow rates exceeding 1x10 18 atoms/s. In this paper, we describe the performance of the laser-driven source as a function of H and D atomic flow rate, magnetic field strength, alkali density and pump-laser power. Polarization measurements as a function of flow rate and magnetic field suggest that, despite a high magnetic field, atoms within the optical-pumping spin-exchange apparatus evolve to spin-temperature equilibrium which results in direct polarization of the H and D nuclei. (orig.)

  19. Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

    Science.gov (United States)

    Drici, Nedjoua

    2018-03-01

    The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

  20. Quantum effects on the formation of negative hydrogen ion by polarization electron capture in partially ionized dense hydrogen plasmas

    International Nuclear Information System (INIS)

    Jung, Young-Dae; Kato, Daiji

    2009-05-01

    The quantum effects on the formation of the negative hydrogen ion (H - ) by the polarization electron capture process are investigated in partially ionized dense hydrogen plasmas. It is shown that the quantum effect strongly suppresses the electron capture radius as well as the cross section for the formation of the negative hydrogen ion. In addition, it has been found that the electron capture position is receded from the center of the projectile with decreasing the quantum effect of the plasma. (author)

  1. Dynamic nuclear polarization of irradiated target materials

    International Nuclear Information System (INIS)

    Seely, M.L.

    1982-01-01

    Polarized nucleon targets used in high energy physics experiments usually employ the method of dynamic nuclear polarization (DNP) to polarize the protons or deuterons in an alcohol. DNP requires the presence of paramagnetic centers, which are customarily provided by a chemical dopant. These chemically doped targets have a relatively low polarizable nucleon content and suffer from loss of polarization when subjected to high doses of ionizing radiation. If the paramagnetic centers formed when the target is irradiated can be used in the DNP process, it becomes possible to produce targets using materials which have a relatively high polarizable nucleon content, but which are not easily doped by chemical means. Furthermore, the polarization of such targets may be much more radiation resistant. Dynamic nuclear polarization in ammonia, deuterated ammonia, ammonium hydroxide, methylamine, borane ammonia, butonal, ethane and lithium borohydride has been studied. These studies were conducted at the Stanford Linear Accelerator Center using the Yale-SLAC polarized target system. Results indicate that the use of ammonia and deuterated ammonia as polarized target materials would make significant increases in polarized target performance possible

  2. Hydrogen Bond Dynamics in Aqueous Solutions: Ab initio Molecular ...

    Indian Academy of Sciences (India)

    Rate equation for the decay of CHB(t) · Definition of Hydrogen Bonds · Results of Molecular Dynamics · Dynamics of anion-water and water-water hydrogen bonds · Structural relaxation of anion-water & water-water H-bonds · Ab initio Molecular Dynamics : · Slide 14 · Dynamics of hydrogen bonds : CPMD results · Slide 16.

  3. Absolute atomic hydrogen density distribution in a hollow cathode discharge by two-photon polarization spectroscopy

    International Nuclear Information System (INIS)

    Gonzalo, A B; Rosa, M I de la; Perez, C; Mar, S; Gruetzmacher, K

    2004-01-01

    We report on quantitative measurements of ground-state atomic hydrogen densities in a stationary plasma far off thermodynamic equilibrium, generated in a hollow cathode discharge, by two-photon polarization spectroscopy via the 1S-2S transition. Absolute densities are obtained using a well established calibration method based on the non-resonant two-photon polarization signal of xenon gas at room temperature, which serves as the reference at the wavelength of the hydrogen transition. This study is dedicated to demonstrating the capability of two-photon polarization spectroscopy close to the detection limit. Therefore, it requires single-longitudinal mode UV-laser radiation provided by an advanced UV-laser spectrometer

  4. Polarization: A must for fusion

    Directory of Open Access Journals (Sweden)

    Didelez J.-P.

    2013-11-01

    Full Text Available The complete polarization of DT fuel would increase the fusion reactivity by 50% in magnetic as well as in inertial confinements. The persistence of polarization in a fusion process could be tested, using a terawatt laser hitting a polarized HD target. The polarized deuterons heated in the plasma induced by the laser can fuse producing a 3He and a neutron in the final state. The angular distribution of the emitted neutrons and the change in the corresponding total Cross Section (CS can sign the polarization persistence. The polarization of solid H2, D2 or T2 Hydrogen isotopes is very difficult. However, it has been possible to polarize HD, a hetero-molecular form of Hydrogen, by static polarization, at very low temperature and very high field. The radioactivity of DT molecules forbids there high polarization by the static method, therefore one has to develop the Dynamic Nuclear Polarization (DNP by RF transitions. The DNP of HD has been investigated in the past. The magnetic properties of HD and DT molecules are very similar, it is therefore expected that any polarization result obtained with HD could be extrapolated to DT.

  5. Molecular electron recollision dynamics in intense circularly polarized laser pulses

    Science.gov (United States)

    Bandrauk, André D.; Yuan, Kai-Jun

    2018-04-01

    Extreme UV and x-ray table top light sources based on high-order harmonic generation (HHG) are focused now on circular polarization for the generation of circularly polarized attosecond pulses as new tools for controlling electron dynamics, such as charge transfer and migration and the generation of attosecond quantum electron currents for ultrafast magneto-optics. A fundamental electron dynamical process in HHG is laser induced electron recollision with the parent ion, well established theoretically and experimentally for linear polarization. We discuss molecular electron recollision dynamics in circular polarization by theoretical analysis and numerical simulation. The control of the polarization of HHG with circularly polarized ionizing pulses is examined and it is shown that bichromatic circularly polarized pulses enhance recollision dynamics, rendering HHG more efficient, especially in molecules because of their nonspherical symmetry. The polarization of the harmonics is found to be dependent on the compatibility of the rotational symmetry of the net electric field created by combinations of bichromatic circularly polarized pulses with the dynamical symmetry of molecules. We show how the field and molecule symmetry influences the electron recollision trajectories by a time-frequency analysis of harmonics. The results, in principle, offer new unique controllable tools in the study of attosecond molecular electron dynamics.

  6. Dynamic nuclear polarization tests in some polymers for polarized targets

    International Nuclear Information System (INIS)

    Brandt, B. van den; Hautle, P.; Konter, J.A.; Mango, S.; Bunyatova, E.I.

    1998-01-01

    The results of dynamic polarization tests in polyethylene (PE) and ethylene propylene copolymer (EPC), doped with the stable free radical 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO), are presented. Sizable proton polarizations have been achieved in a magnetic field of 2.5 T at a temperature below 0.3 K and 5T at 1 K

  7. NMR dispersion measurement of dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Davies, K.; Cox, S.F.J.

    1978-01-01

    The feasibility of monitoring dynamic nuclear polarization from the NMR dispersive susceptibility is examined. Two prototype instruments are tested in a polarized proton target using organic target material. The more promising employs a tunnel diode oscillator, inside the target cavity, and should provide a precise polarization measurement working at a frequency far enough from the main resonance for the disturbance of the measured polarization to be negligible. Other existing methods for measuring target polarization are briefly reviewed. (author)

  8. Review of polarized ammonium target

    International Nuclear Information System (INIS)

    Matsuda, Tatsuo

    1987-01-01

    Recently, ammonia (NH 3 ) and deutron ammonia (ND 3 ), instead of conventional alcohol substances, have been used more frequently as a polarized target substance for experiments of polarization at high energy regions. This article reviews major features of the polarized (deutron) ammonia targets. The dynamic nuclear polarization (DNT) method is widely used in high energy polarization experiments. While only a low polarization degree of hydrogen nucleus of 1.7 percent can be obtained by the Brute force method, DNP can produce polarization as high as ∼ 90 percent (2.5 T, ∼ 200 mK). In 1979, ammonia was irradiated with radiations to form NH 2 free radicals, resulting in the achievement of a high polarization degree of greater than 90 percent (hydrogen). Since then, ammonia and deutron ammonia have increasingly been replacing alcohols including butanol. Irradiation of a target substance with radiations destroys the structure of the substance, leading to a decrease in polarization degree. However, ammonia produces unpaired electrons as a result of irradiation, allowing it to be highly resistant to radiation. This report also present some study results, including observations on effects of radiation on the polarization degree of a target, effects of annealing, and polarization of 14 N. A process for producing an ammonia target is also described. (Nogami, K.)

  9. Equipment and software for the experiment on polarized proton scattering on hydrogen and nuclei

    International Nuclear Information System (INIS)

    Buklej, A.E.; Govorun, N.N.; Zhurkin, V.V.

    1980-01-01

    Installation for the conduction of polarization measurements upon the beam of polarized protons with the 2.1 GeV/c momentum using ITEP synchrotron is described. The installation is designed for polarization measurement in elastic pp-scattering and asymmetry in summary (elastic and inelastic without meson production) scattering of polarized protons upon nuclei in the angle range up to 180 mrad, as well as polarization in elastic pn-scattering. The installation consists of 18 two-coordinate magnetostriction wire spark chambers (s.c.), emitting counters, the system of veto-counters surrounding the target, liquid hydrogen or (deuterium) target and magnet to conduct pulse analysis of scattered particles in the background measurements. Primary processing of the material is conducted on the basis of modernized programs using the M-220 and BESM-6 computers. With a help of the experimental installation described asymmetry measurement on hydrogen, Li, C, Al, Ca have been conducted. The prospect of use of the method described to separate elastic reactions in the range of very small momentum transmitted, where the background of inelastic interactions can be decreased to the negligibly low level, for precise measurement of elastic reactions cross sections and the study of polarization phenomena in the range of coulomb interference is underlined [ru

  10. Determination of thermodynamic affinities of various polar olefins as hydride, hydrogen atom, and electron acceptors in acetonitrile.

    Science.gov (United States)

    Cao, Ying; Zhang, Song-Chen; Zhang, Min; Shen, Guang-Bin; Zhu, Xiao-Qing

    2013-07-19

    A series of 69 polar olefins with various typical structures (X) were synthesized and the thermodynamic affinities (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the polar olefins obtaining hydride anions, hydrogen atoms, and electrons, the thermodynamic affinities of the radical anions of the polar olefins (X(•-)) obtaining protons and hydrogen atoms, and the thermodynamic affinities of the hydrogen adducts of the polar olefins (XH(•)) obtaining electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The pure C═C π-bond heterolytic and homolytic dissociation energies of the polar olefins (X) in acetonitrile and the pure C═C π-bond homolytic dissociation energies of the radical anions of the polar olefins (X(•-)) in acetonitrile were estimated. The remote substituent effects on the six thermodynamic affinities of the polar olefins and their related reaction intermediates were examined using the Hammett linear free-energy relationships; the results show that the Hammett linear free-energy relationships all hold in the six chemical and electrochemical processes. The information disclosed in this work could not only supply a gap of the chemical thermodynamics of olefins as one class of very important organic unsaturated compounds but also strongly promote the fast development of the chemistry and applications of olefins.

  11. Generating highly polarized nuclear spins in solution using dynamic nuclear polarization

    DEFF Research Database (Denmark)

    Wolber, J.; Ellner, F.; Fridlund, B.

    2004-01-01

    A method to generate strongly polarized nuclear spins in solution has been developed, using Dynamic Nuclear Polarization (DNP) at a temperature of 1.2K, and at a field of 3.354T, corresponding to an electron spin resonance frequency of 94GHz. Trityl radicals are used to directly polarize 13C...... and other low-γ nuclei. Subsequent to the DNP process, the solid sample is dissolved rapidly with a warm solvent to create a solution of molecules with highly polarized nuclear spins. Two main applications are proposed: high-resolution liquid state NMR with enhanced sensitivity, and the use...

  12. A highly polarized hydrogen/deuterium internal gas target embedded in a toroidal magnetic spectrometer

    International Nuclear Information System (INIS)

    Cheever, D.; Ihloff, E.; Kelsey, J.; Kolster, H.; Meitanis, N.; Milner, R.; Shinozaki, A.; Tsentalovich, E.; Zwart, T.; Ziskin, V.; Xiao, Y.; Zhang, C.

    2006-01-01

    A polarized hydrogen/deuterium internal gas target has been constructed and operated at the internal target region of the South Hall Ring (SHR) of the MIT-Bates Linear Accelerator Center to carry out measurements of spin-dependent electron scattering at 850MeV. The target used an Atomic Beam Source (ABS) to inject a flux of highly polarized atoms into a thin-walled, coated storage cell. The polarization of the electron beam was determined using a Compton laser backscattering polarimeter. The target polarization was determined using well-known nuclear reactions. The ABS and storage cell were embedded in the Bates Large Acceptance Toroidal Spectrometer (BLAST), which was used to detect scattered particles from the electron-target interactions. The target has been designed to rapidly (∼8h) switch operation from hydrogen to deuterium. Further, this target was the first to be operated inside a magnetic spectrometer in the presence of a magnetic field exceeding 2kG. An ABS intensity 2.5x10 16 at/s and a high polarization (∼70%) inside the storage cell have been achieved. The details of the target design and construction are described here and the performance over an 18 month period is reported

  13. Magnetization and spin-polarized conductance of asymmetrically hydrogenated graphene nanoribbons: significance of sigma bands

    International Nuclear Information System (INIS)

    Honda, Syuta; Inuzuka, Kouhei; Inoshita, Takeshi; Ota, Norio; Sano, Nobuyuki

    2014-01-01

    The magnetization and spin transport of asymmetric zigzag-edge graphene nanoribbons, terminated by hydrogen on one edge while unterminated on the other edge, were investigated by a combination of first-principles calculations and a tight-binding approach. At the unterminated edge, a spin-polarized σ edge state of minority spin appears near the Fermi level and contributes to spin transport. This state enters the band gap for ribbon widths of less than 15 chains, dominating the spin-polarized current. This indicates the importance of the σ edge states in the design of spintronic devices using graphene nanoribbons. We also examined the case where the ‘unterminated’ edge is partially terminated by hydrogen. (paper)

  14. NMR at earth's magnetic field using para-hydrogen induced polarization.

    Science.gov (United States)

    Hamans, Bob C; Andreychenko, Anna; Heerschap, Arend; Wijmenga, Sybren S; Tessari, Marco

    2011-09-01

    A method to achieve NMR of dilute samples in the earth's magnetic field by applying para-hydrogen induced polarization is presented. Maximum achievable polarization enhancements were calculated by numerically simulating the experiment and compared to the experimental results and to the thermal equilibrium in the earth's magnetic field. Simultaneous 19F and 1H NMR detection on a sub-milliliter sample of a fluorinated alkyne at millimolar concentration (∼10(18) nuclear spins) was realized with just one single scan. A highly resolved spectrum with a signal/noise ratio higher than 50:1 was obtained without using an auxiliary magnet or any form of radio frequency shielding. Copyright © 2011 Elsevier Inc. All rights reserved.

  15. Formation of negative hydrogen ion: polarization electron capture and nonthermal shielding.

    Science.gov (United States)

    Ki, Dae-Han; Jung, Young-Dae

    2012-09-07

    The influence of the nonthermal shielding on the formation of the negative hydrogen ion (H(-)) by the polarization electron capture are investigated in partially ionized generalized Lorentzian plasmas. The Bohr-Lindhard method has been applied to obtain the negative hydrogen formation radius and cross section as functions of the collision energy, de Broglie wave length, Debye length, impact parameter, and spectral index of the plasma. The result shows that the nonthermal character of the plasma enhances the formation radius of the negative hydrogen, especially, for small Debye radii. It is found that the nonthermal effect increases the formation cross section of the negative hydrogen. It is also found that the maximum position of the formation cross section approaches to the collision center with an increase of the spectral index. In addition, it is found that the formation cross section significantly decreases with an increase of the Debye length, especially, for small spectral indices.

  16. Formation of negative hydrogen ion: Polarization electron capture and nonthermal shielding

    International Nuclear Information System (INIS)

    Ki, Dae-Han; Jung, Young-Dae

    2012-01-01

    The influence of the nonthermal shielding on the formation of the negative hydrogen ion (H − ) by the polarization electron capture are investigated in partially ionized generalized Lorentzian plasmas. The Bohr-Lindhard method has been applied to obtain the negative hydrogen formation radius and cross section as functions of the collision energy, de Broglie wave length, Debye length, impact parameter, and spectral index of the plasma. The result shows that the nonthermal character of the plasma enhances the formation radius of the negative hydrogen, especially, for small Debye radii. It is found that the nonthermal effect increases the formation cross section of the negative hydrogen. It is also found that the maximum position of the formation cross section approaches to the collision center with an increase of the spectral index. In addition, it is found that the formation cross section significantly decreases with an increase of the Debye length, especially, for small spectral indices.

  17. Polarized neutron inelastic scattering experiments on spin dynamics

    International Nuclear Information System (INIS)

    Kakurai, Kazuhisa

    2016-01-01

    The principles of polarized neutron scattering are introduced and examples of polarized neutron inelastic scattering experiments on spin dynamics investigation are presented. These examples should demonstrate the importance of the polarized neutron utilization for the investigation of non-trivial magnetic ground and excited states in frustrated and low dimensional quantum spin systems. (author)

  18. Stratospheric cooling and polar ozone loss due to H2 emissions of a global hydrogen economy

    Science.gov (United States)

    Feck, T.; Grooß, J.-U.; Riese, M.; Vogel, B.

    2009-04-01

    "Green" hydrogen is seen as a major element of the future energy supply to reduce greenhouse gas emissions substantially. However, due to the possible interactions of hydrogen (H2) with other atmospheric constituents there is a need to analyse the implications of additional atmospheric H2 that could result from hydrogen leakage of a global hydrogen infrastructure. Emissions of molecular H2 can occur along the whole hydrogen process chain which increase the tropospheric H2 burden. Across the tropical tropopause H2 reaches the stratosphere where it is oxidised and forms water vapour (H2O). This causes increased IR-emissions into space and hence a cooling of the stratosphere. Both effects, the increase of stratospheric H2O and the cooling, enhances the potential of chlorine activation on liquid sulfate aerosol and polar stratospheric clouds (PSCs), which increase polar ozone destruction. Hence a global hydrogen economy could provoke polar ozone loss and could lead to a substantial delay of the current projected recovery of the stratospheric ozone layer. Our investigations show that even if 90% of the current global fossil primary energy input could be replaced by hydrogen and approximately 9.5% of the product gas would leak to the atmosphere, the ozone loss would be increased between 15 to 26 Dobson Units (DU) if the stratospheric CFC loading would retain unchanged. A consistency check of the used approximation methods with the Chemical Lagrangian Model of the Stratosphere (CLaMS) shows that this additional ozone loss can probably be treated as an upper limit. Towards more realistic future H2 leakage rate assumptions (< 3%) the additional ozone loss would be rather small (? 10 DU). However, in all cases the full damage would only occur if stratospheric CFC-levels would retain unchanged. Due to the CFC-prohibition as a result of the Montreal Protocol the forecasts suggest a decline of the stratospheric CFC loading about 50% until 2050. In this case our calculations

  19. The HERMES polarized hydrogen and deuterium gas target in the HERA electron storage ring

    International Nuclear Information System (INIS)

    Airapetian, A.; Akopov, N.; Akopov, Z.

    2005-01-01

    The HERMES hydrogen and deuterium nuclear-polarized gas targets have been in use since 1996 with the polarized electron beam of HERA at DESY to study the spin structure of the nucleon. Polarized atoms from a Stern-Gerlach Atomic Beam Source are injected into a storage cell internal to the HERA electron ring. Atoms diffusing from the center of the storage cell into a side tube are analyzed to determine the atomic fraction and the atomic polarizations. The atoms have a nuclear polarization, the axis of which is defined by an external magnetic holding field. The holding field was longitudinal during 1996-2000, and was changed to transverse in 2001. The design of the target is described, the method for analyzing the target polarization is outlined, and the performance of the target in the various running periods is presented

  20. The HERMES polarized hydrogen and deuterium gas target in the HERA electron storage ring

    International Nuclear Information System (INIS)

    Airapetian, A.; Akopov, N.; Akopov, Z.; Peking University, Beijing

    2004-08-01

    The HERMES hydrogen and deuterium nuclear-polarized gas targets have been in use since 1996 with the polarized electron beam of HERA at DESY to study the spin structure of the nucleon. Polarized atoms from a Stern-Gerlach Atomic Beam Source are injected into a storage cell internal to the HERA electron ring. Atoms diffusing from the center of the storage cell into a side tube are analyzed to determine the atomic fraction and the atomic polarizations. The atoms have a nuclear polarization, the axis of which is defined by an external magnetic holding field. The holding field was longitudinal during 1996-2000, and was changed to transverse in 2001. The design of the target is described, the method for analyzing the target polarization is outlined, and the performance of the target in the various running periods is presented. (orig.)

  1. On the dynamical supersymmetry of atomic hydrogen

    International Nuclear Information System (INIS)

    Slepchenko, L.A.

    1986-01-01

    In the framework of supersymmetric quantum mechanics a dynamical symmetry of the hydrogen atom is considered. New features of spectra for the dynamical supersymmetry of two-dimensional Kepler problem are found

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

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, Tetsuo, E-mail: asaji@chs.nihon-u.ac.jp [Nihon University, Department of Chemistry, College of Humanities and Sciences (Japan)

    2016-12-15

    The temperature dependences of {sup 1}H NMR as well as {sup 35}Cl NQR spin-lattice relaxation times T{sub 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{sub B} and the activation energy V/ k{sub 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{sub 1} on the low-temperature side of the T{sub 1} minimum. The NQR T{sub 1} measurements was revealed to be a good probe for the hydrogen transfer dynamics.

  3. Dynamical nuclear polarization using multi-colour control of color centers in diamond

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Pengcheng [Huazhong University of Science and Technology, School of Physics, Wuhan (China); Huazhong University of Science and Technology, Center for Quantum Optical Science, Wuhan (China); Plenio, Martin B. [Universitaet Ulm, Institut fuer Theoretische Physik, Ulm (Germany); Universitaet Ulm, Center for Integrated Quantum Science and Technology, Ulm (Germany); Cai, Jianming [Huazhong University of Science and Technology, School of Physics, Wuhan (China); Huazhong University of Science and Technology, Center for Quantum Optical Science, Wuhan (China); Universitaet Ulm, Institut fuer Theoretische Physik, Ulm (Germany); Universitaet Ulm, Center for Integrated Quantum Science and Technology, Ulm (Germany)

    2016-12-15

    Dynamical nuclear polarization (DNP) transfers the polarization of electron spins at cryogenic temperatures to achieve strong nuclear polarization for applications in nuclear magnetic resonance. Recently introduced approaches employ optical pumping of nitrogen-vacancy (NV) centers in diamond to achieve DNP even at ambient temperatures. In such schemes microwave radiation is used to establish a Hartmann-Hahn condition between the NV electron spin and proximal nuclear spins to facilitate polarization transfer. For a single monochromatic microwave driving field, the Hartmann-Hahn condition cannot be satisfied for an ensemble of NV centers due to inhomogeneous broadening and reduces significantly the overall efficiency of dynamical nuclear polarization using an ensemble of NV centers. Here, we adopt generalized Hartmann-Hahn type dynamical nuclear polarization schemes by applying microwave driving fields with (multiple) time-modulated frequencies. We show that it is possible to enhance the effective coupling between an ensemble of NV center spins with inhomogeneous broadening and nuclear spins, thereby improving significantly the overall efficiency of dynamical nuclear polarization. This approach can also be used to achieve dynamical nuclear polarization of an ensemble of nuclei with a distribution of Larmor frequencies, which would be helpful in magnetic resonance spectroscopy using a single NV spin sensor. (orig.)

  4. Multiply charged negative ions of hydrogen in linearly polarized laser fields

    International Nuclear Information System (INIS)

    van Duijn, E.; Muller, H.G.

    1997-01-01

    Motivated by the prediction of the appearance of atomic multiply charged negative ions (AMCNI) of hydrogen, induced by a linearly polarized laser field, we present an analytical quantum mechanical treatment of the appearance and structure of AMCNI in a linearly polarized field, based on high-frequency Floquet theory (HFFT). For the simplest AMCNI of hydrogen, H 2- and H 3- , the values of α 0 at which the first bound state appears are α 0 =1.62x10 2 and α 0 =1.02x10 4 , where α 0 =I 1/2 /ω 2 is the amplitude of the oscillation of a free electron in the field with frequency ω and intensity I (unless stated otherwise, we use atomic units throughout this paper). Whereas in vacuum at least one of the electrons of an AMCNI autodetaches, an intense high-frequency field can change the character of the ion dramatically, such that bound states of AMCNI can appear. Due to the interaction with the field, the electrons of the AMCNI oscillate in phase along the polarization axis. This open-quotes quiverclose quotes motion enables the electrons to be spatially separated over distances of order α 0 , reducing the repulsive e-e interaction as α 0 increases. In other words, for α 0 large enough, the field enables a configuration in which the electrons, while widely separated, are bound to one proton. For the prediction of bound states of H N- with N>3, however, a relativistic description or low-frequency theory is required. copyright 1997 The American Physical Society

  5. Many-body kinetics of dynamic nuclear polarization by the cross effect

    Science.gov (United States)

    Karabanov, A.; Wiśniewski, D.; Raimondi, F.; Lesanovsky, I.; Köckenberger, W.

    2018-03-01

    Dynamic nuclear polarization (DNP) is an out-of-equilibrium method for generating nonthermal spin polarization which provides large signal enhancements in modern diagnostic methods based on nuclear magnetic resonance. A particular instance is cross-effect DNP, which involves the interaction of two coupled electrons with the nuclear spin ensemble. Here we develop a theory for this important DNP mechanism and show that the nonequilibrium nuclear polarization buildup is effectively driven by three-body incoherent Markovian dissipative processes involving simultaneous state changes of two electrons and one nucleus. We identify different parameter regimes for effective polarization transfer and discuss under which conditions the polarization dynamics can be simulated by classical kinetic Monte Carlo methods. Our theoretical approach allows simulations of the polarization dynamics on an individual spin level for ensembles consisting of hundreds of nuclear spins. The insight obtained by these simulations can be used to find optimal experimental conditions for cross-effect DNP and to design tailored radical systems that provide optimal DNP efficiency.

  6. Ultrafast Hydrogen-Bonding Dynamics in Amyloid Fibrils.

    Science.gov (United States)

    Pazos, Ileana M; Ma, Jianqiang; Mukherjee, Debopreeti; Gai, Feng

    2018-06-08

    While there are many studies on the subject of hydrogen bonding dynamics in biological systems, few, if any, have investigated this fundamental process in amyloid fibrils. Herein, we seek to add insight into this topic by assessing the dynamics of a hydrogen bond buried in the dry interface of amyloid fibrils. To prepare a suitable model peptide system for this purpose, we introduce two mutations into the amyloid-forming Aβ(16-22) peptide. The first one is a lysine analog at position 19, which is used to help form structurally homogeneous fibrils, and the second one is an aspartic acid derivative (DM) at position 17, which is intended (1) to be used as a site-specific infrared probe and (2) to serve as a hydrogen-bond acceptor to lysine so that an inter-β-sheet hydrogen bond can be formed in the fibrils. Using both infrared spectroscopy and atomic force microscopy, we show that (1) this mutant peptide indeed forms well defined fibrils, (2) when bulk solvent is removed, there is no detectable water present in the fibrils, (3) infrared results obtained with the DM probe are consistent with a protofibril structure that is composed of two antiparallel β-sheets stacked in a parallel fashion, leading to formation of the expected hydrogen bond. Using two-dimensional infrared spectroscopy, we further show that the dynamics of this hydrogen bond occur on a timescale of ~2.3 ps, which is attributed to the rapid rotation of the -NH3+ group of lysine around its Cε-Nζ bond. Taken together, these results suggest that (1) DM is a useful infrared marker in facilitating structure determination of amyloid fibrils and (2) even in the tightly packed core of amyloid fibrils certain amino acid sidechains can undergo ultrafast motions, hence contributing to the thermodynamic stability of the system.

  7. Neutral Hydrogen Structures Trace Dust Polarization Angle: Implications for Cosmic Microwave Background Foregrounds.

    Science.gov (United States)

    Clark, S E; Hill, J Colin; Peek, J E G; Putman, M E; Babler, B L

    2015-12-11

    Using high-resolution data from the Galactic Arecibo L-Band Feed Array HI (GALFA-Hi) survey, we show that linear structure in Galactic neutral hydrogen (Hi) correlates with the magnetic field orientation implied by Planck 353 GHz polarized dust emission. The structure of the neutral interstellar medium is more tightly coupled to the magnetic field than previously known. At high Galactic latitudes, where the Planck data are noise dominated, the Hi data provide an independent constraint on the Galactic magnetic field orientation, and hence the local dust polarization angle. We detect strong cross-correlations between template maps constructed from estimates of dust intensity combined with either Hi-derived angles, starlight polarization angles, or Planck 353 GHz angles. The Hi data thus provide a new tool in the search for inflationary gravitational wave B-mode polarization in the cosmic microwave background, which is currently limited by dust foreground contamination.

  8. Active Polar Two-Fluid Macroscopic Dynamics

    Science.gov (United States)

    Pleiner, Harald; Svensek, Daniel; Brand, Helmut R.

    2014-03-01

    We study the dynamics of systems with a polar dynamic preferred direction. Examples include the pattern-forming growth of bacteria (in a solvent, shoals of fish (moving in water currents), flocks of birds and migrating insects (flying in windy air). Because the preferred direction only exists dynamically, but not statically, the macroscopic variable of choice is the macroscopic velocity associated with the motion of the active units. We derive the macroscopic equations for such a system and discuss novel static, reversible and irreversible cross-couplings connected to this second velocity. We find a normal mode structure quite different compared to the static descriptions, as well as linear couplings between (active) flow and e.g. densities and concentrations due to the genuine two-fluid transport derivatives. On the other hand, we get, quite similar to the static case, a direct linear relation between the stress tensor and the structure tensor. This prominent ``active'' term is responsible for many active effects, meaning that our approach can describe those effects as well. In addition, we also deal with explicitly chiral systems, which are important for many active systems. In particular, we find an active flow-induced heat current specific for the dynamic chiral polar order.

  9. Self-Sustaining Dynamical Nuclear Polarization Oscillations in Quantum Dots

    DEFF Research Database (Denmark)

    Rudner, Mark Spencer; Levitov, Leonid

    2013-01-01

    Early experiments on spin-blockaded double quantum dots revealed robust, large-amplitude current oscillations in the presence of a static (dc) source-drain bias. Despite experimental evidence implicating dynamical nuclear polarization, the mechanism has remained a mystery. Here we introduce......) and nuclear spin diffusion, which governs dynamics of the spatial profile of nuclear polarization. The proposed framework naturally explains the differences in phenomenology between vertical and lateral quantum dot structures as well as the extremely long oscillation periods....

  10. THE KEY ROLE OF SOLAR DYNAMICS IN THE CHROMOSPHERIC HANLE POLARIZATION

    Energy Technology Data Exchange (ETDEWEB)

    Carlin, E. S.; Bianda, M., E-mail: escarlin@irsol.ch [Istituto Ricerche Solari Locarno, 6600 Locarno (Switzerland)

    2016-11-01

    The quantum theory of polarized light allows one to model scattering in the solar atmosphere for inferring its properties. This powerful approach has revealed two key long-standing problems in solar physics: the puzzling dilemmas between theory and observations in several anomalously polarized spectral lines and the need for inferring the ubiquitous weak chromospheric magnetic fields, which requires discriminating the Hanle effect in dynamic optically thick plasmas. However, the ever-present dynamics, i.e., the temporal evolution of heatings and macroscopic motions, has been widely disregarded when modeling and interpreting the scattering polarization. This has hindered a consistent theoretical solution to the puzzle while falsifying the Hanle diagnosis. Here, we show that the dynamical evolution is a keystone for solving both problems because its systematic impact allows an explanation of the observations from “anomalous” instantaneous polarization signals. Evolution accounted for, we reproduce amplitudes and (spectral and spatial) shapes of the Ca i 4227 Å polarization at solar disk center, identifying a restrictive arrangement of magnetic fields, kinematics, heatings, and spatio-temporal resolution. We find that the joint action of dynamics, Hanle effect, and low temporal resolutions mimics Zeeman linear polarization profiles, the true weak-field Zeeman signals being negligible. Our results allow reinterpretation of many polarization signals of the solar spectra and support time-dependent scattering polarization as a powerful tool for deciphering the spatio-temporal distribution of chromospheric heatings and fields. This approach may be a key aid in developing the Hanle diagnosis for the solar atmosphere.

  11. Dynamics of Molecular Hydrogen in Hypersaline Microbial Mars

    Science.gov (United States)

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

    2000-01-01

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

  12. Polarization dynamics in nonlinear anisotropic fibers

    International Nuclear Information System (INIS)

    Komarov, Andrey; Komarov, Konstantin; Meshcheriakov, Dmitry; Amrani, Foued; Sanchez, Francois

    2010-01-01

    We give an extensive study of polarization dynamics in anisotropic fibers exhibiting a third-order index nonlinearity. The study is performed in the framework of the Stokes parameters with the help of the Poincare sphere. Stationary states are determined, and their stability is investigated. The number of fixed points and their stability depend on the respective magnitude of the linear and nonlinear birefringence. A conservation relation analogous to the energy conservation in mechanics allows evidencing a close analogy between the movement of the polarization in the Poincare sphere and the motion of a particle in a potential well. Two distinct potentials are found, leading to the existence of two families of solutions, according to the sign of the total energy of the equivalent mechanical system. The mechanical analogy allows us to fully characterize the solutions and also to determine analytically the associated beat lengths. General analytical solutions are given for the two families in terms of Jacobi's functions. The intensity-dependent transmission of a fiber placed between two crossed polarizers is calculated. Optimal conditions for efficient nonlinear switching compatible with mode-locking applications are determined. The general case of a nonlinear fiber ring with an intracavity polarizer placed between two polarization controllers is also considered.

  13. Detailed studies of a high-density polarized hydrogen gas target for storage rings

    International Nuclear Information System (INIS)

    Zapfe, K.; Brueckner, W.; Gaul, H.G.; Grieser, M.; Lin, M.T.; Moroz, Z.; Povh, B.; Rall, M.; Stechert, B.; Steffens, E.; Stenger, J.; Stock, F.; Tonhaeuser, J.; Montag, C.; Rathmann, F.; Fick, D.; Braun, B.; Graw, G.; Haeberli, W.

    1996-01-01

    A high-density target of polarized atomic hydrogen gas for applications in storage rings was produced by injecting atoms from an atomic beam source into a T-shaped storage cell. The influence of the internal gas target on electron-cooled beams of 27 MeV α-particles and 23 MeV protons in the Heidelberg Test Storage Ring has been studied in detail. Target polarization and target thickness were measured by means of 27 MeV α-particles. For hyperfine states 1+2 a target thickness of n=(0.96±0.04) x 10 14 H/cm 2 was achieved with the cell walls cooled to 100 K. Working with a weak magnetic holding field (∼5 G) the maximum target polarization was P T =0.84±0.02 when state 1 and P T =0.46±0.01 when states 1+2 were injected. The target polarization was found to be constant over a period of 3 months with a net charge of Q∼100 C passing the storage cell. (orig.)

  14. Dynamic Simulation and Optimization of Nuclear Hydrogen Production Systems

    Energy Technology Data Exchange (ETDEWEB)

    Paul I. Barton; Mujid S. Kaximi; Georgios Bollas; Patricio Ramirez Munoz

    2009-07-31

    This project is part of a research effort to design a hydrogen plant and its interface with a nuclear reactor. This project developed a dynamic modeling, simulation and optimization environment for nuclear hydrogen production systems. A hybrid discrete/continuous model captures both the continuous dynamics of the nuclear plant, the hydrogen plant, and their interface, along with discrete events such as major upsets. This hybrid model makes us of accurate thermodynamic sub-models for the description of phase and reaction equilibria in the thermochemical reactor. Use of the detailed thermodynamic models will allow researchers to examine the process in detail and have confidence in the accurary of the property package they use.

  15. Trajectory Design for the Lunar Polar Hydrogen Mapper Mission

    Science.gov (United States)

    Genova, Anthony L.; Dunham, David W.

    2017-01-01

    The presented trajectory was designed for the Lunar Polar Hydrogen Mapper (LunaH-Map) 6U CubeSat, which was awarded a ride on NASAs Space Launch System (SLS) with Exploration Mission 1 (EM-1) via NASAs 2015 SIMPLEX proposal call. After deployment from EM-1s upper stage (which is planned to enter heliocentric space via a lunar flyby), the LunaH-Map CubeSat will alter its trajectory via its low-thrust ion engine to target a lunar flyby that yields a Sun-Earth-Moon weak stability boundary transfer to set up a ballistic lunar capture. Finally, the orbit energy is lowered to reach the required quasi-frozen science orbit with periselene above the lunar south pole.

  16. Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal-Graphyne Framework.

    Science.gov (United States)

    Kumar, Sandeep; Dhilip Kumar, Thogluva Janardhanan

    2017-08-30

    Porous metal-graphyne framework (MGF) made up of graphyne linker decorated with lithium has been investigated for hydrogen storage. Applying density functional theory spin-polarized generalized gradient approximation with the Perdew-Burke-Ernzerhof functional containing Grimme's diffusion parameter with double numeric polarization basis set, the structural stability, and physicochemical properties have been analyzed. Each linker binds two Li atoms over the surface of the graphyne linker forming MGF-Li 8 by Dewar coordination. On saturation with hydrogen, each Li atom physisorbs three H 2 molecules resulting in MGF-Li 8 -H 24 . H 2 and Li interact by charge polarization mechanism leading to elongation in average H-H bond length indicating physisorption. Sorption energy decreases gradually from ≈0.4 to 0.20 eV on H 2 loading. Molecular dynamics simulations and computed sorption energy range indicate the high reversibility of H 2 in the MGF-Li 8 framework with the hydrogen storage capacity of 6.4 wt %. The calculated thermodynamic practical hydrogen storage at room temperature makes the Li-decorated MGF system a promising hydrogen storage material.

  17. A novel polarization demodulation method using polarization beam splitter (PBS) for dynamic pressure sensor

    Science.gov (United States)

    Su, Yang; Zhou, Hua; Wang, Yiming; Shen, Huiping

    2018-03-01

    In this paper we propose a new design to demodulate polarization properties induced by pressure using a PBS (polarization beam splitter), which is different with traditional polarimeter based on the 4-detector polarization measurement approach. The theoretical model is established by Muller matrix method. Experimental results confirm the validity of our analysis. Proportional relationships and linear fit are found between output signal and applied pressure. A maximum sensitivity of 0.092182 mv/mv is experimentally achieved and the frequency response exhibits a <0.14 dB variation across the measurement bandwidth. The sensitivity dependence on incident SOP (state of polarization) is investigated. The simple and all-fiber configuration, low-cost and high speed potential make it promising for fiber-based dynamic pressure sensing.

  18. Dynamic polarization of 19F in a fluorinated alcohol

    International Nuclear Information System (INIS)

    Hill, D.; Kasprzyk, T.; Jarmer, J.J.; Penttilae, S.; Krumpolc, M.; Hoffmann, G.W.; Purcell, M.

    1988-01-01

    We have studied microwave dynamic cooling of 19 F and 1 H nuclei in mixtures of 1,1,1,3,3,3-hexafluoro-2-propanol and water, doped with Cr(V) complex. Equal spin temperatures of the two nuclei are produced, and the highest spin polarizations (/approximately/80%) are found in mixtures near the eutectic ratio. The high fluorine content and polarization make this a suitable material for polarized nuclear scattering experiments. 11 refs., 3 figs., 1 tab

  19. Dinamics of hydrogen in terrestrial atmosphere

    International Nuclear Information System (INIS)

    Roamntan, A.; Mercea, V.; Ristoiu, D.; Ursu, D.

    1981-01-01

    Thishs monographic study presents the dynamics of hydrogen in t e Earth's atmosphere. Atomic hydrogen is produced in the homosphere through a complex system of chemical reaction in wich molecules of 2 , H 2 O, C 4 s ''parent '' molecules are involved. The maximum production of H appears at 8O km resulting a concentration of the order of 10 8 cm -3 . There is a correlation between the total mixing ratio of hydrogen in the homosphere and the global escape flux from the Earth's atmosphere. Two new physical mechanisms which may have a substantial contribution to the total escape flux are presented: ''polar wind'' and charge exchange of H with ''hot'' protons. The possibilities of accretion of hydrogen, as atomic hydrogen or as water from the Earth's atmosphere, are analysed in brief. (authors)

  20. Polarized atomic beams for targets

    International Nuclear Information System (INIS)

    Grueebler, W.

    1984-01-01

    The basic principle of the production of polarized atomic hydrogen and deuterium beams are reviewed. The status of the present available polarization, density and intensity are presented. The improvement of atomic beam density by cooling the hydrogen atoms to low velocity is discussed. The possible use of polarized atomic beams as targets in storage rings is shown. It is proposed that polarized atomic beams can be used to produce polarized gas targets with high polarization and greatly improved density

  1. A laser driven source of spin polarized atomic hydrogen and deuterium

    International Nuclear Information System (INIS)

    Poelker, M.; Coulter, K.P.; Holt, R.J.; Jones, C.E.; Kowalczyk, R.S.; Young, L.; Toporkov, D.

    1993-01-01

    Recent results from a laser-driven source of polarized hydrogen (H) and deuterium (D) are presented. The performance of the source is described as a function of atomic flow rate and magnetic field. The data suggest that because atomic densities in the source are high, the system can approach spin-temperature equilibrium although applied magnetic fields are much larger than the critical field of the atoms. The authors also observe that potassium contamination in the source emittance can be reduced to a negligible amount using a teflon-lined transport tube

  2. Distillation of hydrogen isotopes for polarized HD targets

    Energy Technology Data Exchange (ETDEWEB)

    Ohta, T., E-mail: takeshi@rcnp.osaka-u.ac.jp [Research Center for Nuclear Physics, Osaka University, Mihogaoka 10-1, Ibaraki, Osaka 567-0047 (Japan); Bouchigny, S. [IN2P3, Institut de Physique Nucleaire, F-91406 Orsay (France); CEA LIST, BP6-92265 Fontenay-aux-Roses, CEDEX (France); Didelez, J.-P. [IN2P3, Institut de Physique Nucleaire, F-91406 Orsay (France); Fujiwara, M. [Research Center for Nuclear Physics, Osaka University, Mihogaoka 10-1, Ibaraki, Osaka 567-0047 (Japan); Fukuda, K. [Kansai University of Nursing and Health Sciences, Shizuki Awaji 656-2131 (Japan); Kohri, H.; Kunimatsu, T.; Morisaki, C.; Ono, S. [Research Center for Nuclear Physics, Osaka University, Mihogaoka 10-1, Ibaraki, Osaka 567-0047 (Japan); Rouille, G. [IN2P3, Institut de Physique Nucleaire, F-91406 Orsay (France); Tanaka, M. [Kobe Tokiwa University, Ohtani-cho 2-6-2, Nagata, Kobe 653-0838 (Japan); Ueda, K.; Uraki, M.; Utsuro, M. [Research Center for Nuclear Physics, Osaka University, Mihogaoka 10-1, Ibaraki, Osaka 567-0047 (Japan); Wang, S.Y. [Institute of Physics, Academia Sinica, Taipei 11529, Taiwan (China); Department of Physics, National Kaohsiung Normal University, Kaohsiung 824, Taiwan (China); Yosoi, M. [Research Center for Nuclear Physics, Osaka University, Mihogaoka 10-1, Ibaraki, Osaka 567-0047 (Japan)

    2012-02-01

    We have developed a new cryogenic distillation system to purify Hydrogen-Deuteride (HD) gas for polarized HD targets in LEPS experiments at SPring-8. A small amount of ortho-H{sub 2} ({approx}0.01%) in the HD gas plays an important role in efficiently polarizing the HD target. Since there are 1-5% impurities of H{sub 2} and D{sub 2} in commercially available HD gases, it is necessary to purify the HD gas up to {approx}99.99%. The distillation system is equipped with a cryogenic distillation unit filled with many small stainless steel cells called 'Heli-pack'. The distillation unit consists of a condenser part, a rectification part, and a reboiler part. The unit is kept at the temperature of 17-21 K. The Heli-pack has a large surface area that makes a good contact between gases and liquids. An amount of 5.2 mol of commercial HD gas is fed into the distillation unit. Three trials were carried out to purify the HD gas by changing temperatures (17.5 K and 20.5 K) and gas extraction speeds (1.3 ml/min and 5.2 ml/min). The extracted gas was analyzed using a gas analyzer system combining a quadrupole mass spectrometer with a gas chromatograph. One mol of HD gas with a purity better than 99.99% has been successfully obtained for the first time. The effective NTP (Number of Theoretical Plates), which is an indication of the distillation performances, is obtained to be 37.2{+-}0.6. This value is in good agreement with a designed value of 37.9. The HD target is expected to be efficiently polarized under a well-controlled condition by adding an optimal amount of ortho-H{sub 2} to the purified HD gas.

  3. Microscopic dynamics and relaxation processes in liquid hydrogen fluoride

    International Nuclear Information System (INIS)

    Angelini, R.; Giura, P.; Monaco, G.; Sette, F.; Fioretto, D.; Ruocco, G.

    2004-01-01

    Inelastic x-ray scattering and Brillouin light scattering measurements of the dynamic structure factor of liquid hydrogen fluoride have been performed in the temperature range T=214-283 K. The data, analyzed using a viscoelastic model with a two time-scale memory function, show a positive dispersion of the sound velocity c(Q) between the low frequency value c 0 (Q) and the high frequency value c ∞α (Q). This finding confirms the existence of a structural (α) relaxation directly related to the dynamical organization of the hydrogen bonds network of the system. The activation energy E a of the process has been extracted by the analysis of the temperature behavior of the relaxation time τ α (T) that follows an Arrhenius law. The obtained value for E a , when compared with that observed in another hydrogen bond liquid as water, suggests that the main parameter governing the α-relaxation process is the number of hydrogen bonds per molecule

  4. Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

    Science.gov (United States)

    Flakus, Henryk T; Michta, Anna

    2010-02-04

    This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

  5. Transverse polarization of Σ+(1189) in photoproduction on a hydrogen target in CLAS

    Science.gov (United States)

    Nepali, C. S.; Amaryan, M.; Adhikari, K. P.; Aghasyan, M.; Anefalos Pereira, S.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Bono, J.; Boiarinov, S.; Briscoe, W. J.; Bültmann, S.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Collins, P.; Contalbrigo, M.; Crede, V.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dupre, R.; Alaoui, A. El; Fassi, L. El; Fedotov, G.; Fegan, S.; Fersch, R.; Fleming, J. A.; Gabrielyan, M. Y.; Gevorgyan, N.; Giovanetti, K. L.; Girod, F. X.; Glazier, D. I.; Goetz, J. T.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guler, N.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Harrison, N.; Heddle, D.; Hicks, K.; Ho, D.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Koirala, S.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Kvaltine, N. D.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McKinnon, B.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Munevar, E.; Munoz Camacho, C.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Park, S.; Pasyuk, E.; Phelps, E.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Puckett, A. J. R.; Raue, B. A.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Seraydaryan, H.; Sharabian, Y. G.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tian, Ye; Tkachenko, S.; Torayev, B.; Vernarsky, B.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.

    2013-04-01

    Experimental results on the Σ+(1189) hyperon transverse polarization in photoproduction on a hydrogen target using the CLAS detector at Jefferson Laboratory are presented. The Σ+(1189) was reconstructed in the exclusive reaction γ+p→KS0+Σ+(1189) via the Σ+→pπ0 decay mode. The KS0 was reconstructed in the invariant mass of two oppositely charged pions with the π0 identified in the missing mass of the detected pπ+π- final state. Experimental data were collected in the photon energy range Eγ=1.0-3.5 GeV (s range 1.66-2.73 GeV). We observe a large negative polarization of up to 95%. As the mechanism of transverse polarization of hyperons produced in unpolarized photoproduction experiments is still not well understood, these results will help to distinguish between different theoretical models on hyperon production and provide valuable information for the searches of missing baryon resonances.

  6. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.

    Science.gov (United States)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  7. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  8. Fast automated placement of polar hydrogen atoms in protein-ligand complexes

    Directory of Open Access Journals (Sweden)

    Lippert Tobias

    2009-08-01

    Full Text Available Abstract Background Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the positions of hydrogen atoms in proteins is therefore important to correctly identify hydrogen bonds and their properties. The high mobility of hydrogen atoms introduces several degrees of freedom: Tautomeric states, where a hydrogen atom alters its binding partner, torsional changes where the position of the hydrogen atom is rotated around the last heavy-atom bond in a residue, and protonation states, where the number of hydrogen atoms at a functional group may change. Also, side-chain flips in glutamine and asparagine and histidine residues, which are common crystallographic ambiguities must be identified before structure-based calculations can be conducted. Results We have implemented a method to determine the most probable hydrogen atom positions in a given protein-ligand complex. Optimality of hydrogen bond geometries is determined by an empirical scoring function which is used in molecular docking. This allows to evaluate protein-ligand interactions with an established model. Also, our method allows to resolve common crystallographic ambiguities such as as flipped amide groups and histidine residues. To ensure high speed, we make use of a dynamic programming approach. Conclusion Our results were checked against selected high-resolution structures from an external dataset, for which the positions of the hydrogen atoms have been validated manually. The quality of our results is comparable to that of other programs, with the advantage of being fast enough to be applied on-the-fly for interactive usage or during score evaluation.

  9. Polarimetry of the polarized hydrogen deuteride HDice target under an electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Laine, Vivien E. [Blaise Pascal Univ., Aubiere (France)

    2013-10-01

    The study of the nucleon structure has been a major research focus in fundamental physics in the past decades and still is the main research line of the Thomas Jefferson National Accelerator Facility (Jefferson Lab). For this purpose and to obtain statistically meaningful results, having both a polarized beam and a highly efficient polarized target is essential. For the target, this means high polarization and high relative density of polarized material. A Hydrogen Deuteride (HD) target that presents both such characteristics has been developed first at Brookhaven National Lab (BNL) and brought to the Hall B of Jefferson Lab in 2008. The HD target has been shown to work successfully under a high intensity photon beam (BNL and Jefferson Lab). However, it remained to be seen if the target could stand an electron beam of reasonably high current (nA). In this perspective, the target was tested for the first time in its frozen spin mode under an electron beam at Jefferson Lab in 2012 during the g14 experiment. This dissertation presents the principles and usage procedures of this HD target. The polarimetry of this target with Nuclear Magnetic Resonance (NMR) during the electron beam tests is also discussed. In addition, this dissertation also describes another way to perform target polarimetry with the elastic scattering of electrons off a polarized target by using data taken on helium-3 during the E97-110 experiment that occurred in Jefferson Lab's Hall A in 2003.

  10. Dissolution Dynamic Nuclear Polarization capability study with fluid path

    DEFF Research Database (Denmark)

    Malinowski, Ronja Maja; Lipsø, Hans Kasper Wigh; Lerche, Mathilde Hauge

    2016-01-01

    Signal enhancement by hyperpolarization is a way of overcoming the low sensitivity in magnetic resonance; MRI in particular. One of the most well-known methods, dissolution Dynamic Nuclear Polarization, has been used clinically in cancer patients. One way of ensuring a low bioburden of the hyperp......Signal enhancement by hyperpolarization is a way of overcoming the low sensitivity in magnetic resonance; MRI in particular. One of the most well-known methods, dissolution Dynamic Nuclear Polarization, has been used clinically in cancer patients. One way of ensuring a low bioburden...... of the hyperpolarized product is by use of a closed fluid path that constitutes a barrier to contamination. The fluid path can be filled with the pharmaceuticals, i.e. imaging agent and solvents, in a clean room, and then stored or immediately used at the polarizer. In this study, we present a method of filling...

  11. Multiphoton ionization of the hydrogen atom by a circularly polarized electromagnetic field

    International Nuclear Information System (INIS)

    Prepelitsa, O.B.

    1999-01-01

    This paper examines the multiphoton ionization of the ground state of the hydrogen atom in the field of a circularly polarized intense electromagnetic wave. To describe the states of photoelectrons, quasiclassical wave functions are introduced that partially allow for the effect of an intense electromagnetic wave and that of the Coulomb potential. Expressions are derived for the angular and energy distributions of photoelectrons with energies much lower than the ionization potential of an unperturbed atom. It is found that, due to allowance for the Coulomb potential in the wave function of the final electron states, the transition probability near the ionization threshold tends to a finite value. In addition, the well-known selection rules for multiphoton transitions in a circularly polarized electromagnetic field are derived in a natural way. Finally, the results are compared with those obtained in the Keldysh-Faisal-Reiss approximation

  12. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Latge, C.; Joulia, X.; Sere-Peyrigain, P.

    1995-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. In this paper, issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly adressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlighted on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (orig.)

  13. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Joulia, X.; Sere-Peyrigain, P.

    1994-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. Issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly addressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlightened on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (author) 12 refs.; 4 figs

  14. A Single-Cell Biochemistry Approach Reveals PAR Complex Dynamics during Cell Polarization.

    Science.gov (United States)

    Dickinson, Daniel J; Schwager, Francoise; Pintard, Lionel; Gotta, Monica; Goldstein, Bob

    2017-08-21

    Regulated protein-protein interactions are critical for cell signaling, differentiation, and development. For the study of dynamic regulation of protein interactions in vivo, there is a need for techniques that can yield time-resolved information and probe multiple protein binding partners simultaneously, using small amounts of starting material. Here we describe a single-cell protein interaction assay. Single-cell lysates are generated at defined time points and analyzed using single-molecule pull-down, yielding information about dynamic protein complex regulation in vivo. We established the utility of this approach by studying PAR polarity proteins, which mediate polarization of many animal cell types. We uncovered striking regulation of PAR complex composition and stoichiometry during Caenorhabditis elegans zygote polarization, which takes place in less than 20 min. PAR complex dynamics are linked to the cell cycle by Polo-like kinase 1 and govern the movement of PAR proteins to establish polarity. Our results demonstrate an approach to study dynamic biochemical events in vivo. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. A distributed dynamic model of a monolith hydrogen membrane reactor

    International Nuclear Information System (INIS)

    Michelsen, Finn Are; Wilhelmsen, Øivind; Zhao, Lei; Aasen, Knut Ingvar

    2013-01-01

    Highlights: ► We model a rigorous distributed dynamic model for a HMR unit. ► The model includes enough complexity for steady-state and dynamic analysis. ► Simulations show that the model is non-linear within the normal operating range. ► The model is useful for studying and handling disturbances such as inlet changes and membrane leakage. - Abstract: This paper describes a distributed mechanistic dynamic model of a hydrogen membrane reformer unit (HMR) used for methane steam reforming. The model is based on a square channel monolith structure concept, where air flows adjacent to a mix of natural gas and water distributed in a chess pattern of channels. Combustion of hydrogen gives energy to the endothermic steam reforming reactions. The model is used for both steady state and dynamic analyses. It therefore needs to be computationally attractive, but still include enough complexity to study the important steady state and dynamic features of the process. Steady-state analysis of the model gives optimum for the steam to carbon and steam to oxygen ratios, where the conversion of methane is 92% and the hydrogen used as energy for the endothermic reactions is 28% at the nominal optimum. The dynamic analysis shows that non-linear control schemes may be necessary for satisfactory control performance

  16. Sources of polarized neutrons

    International Nuclear Information System (INIS)

    Walter, L.

    1983-01-01

    Various sources of polarized neutrons are reviewed. Monoenergetic source produced with unpolarized or polarized beams, white sources of polarized neutrons, production by transmissions through polarized hydrogen targets and polarized thermal neutronsare discussed, with appropriate applications included. (U.K.)

  17. Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides

    International Nuclear Information System (INIS)

    Ogawa, Hiroshi

    2015-01-01

    Highlights: • Hydrogen–dislocation interaction was simulated by molecular dynamics method. • Different distribution of H atoms were observed at edge and screw dislocation. • Planner distribution of hydrogen may be caused by partialized edge dislocation. • Hydrogen diffusivity was reduced in both edge and screw dislocation models. • Pipe diffusion was observed for edge dislocation but not for screw dislocation. - Abstract: Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in α-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called ‘pipe diffusion’ possibly occur at edge dislocation but does not at screw dislocation

  18. Electron's anomalous magnetic-moment effects on electron-hydrogen elastic collisions in the presence of a circularly polarized laser field

    International Nuclear Information System (INIS)

    Elhandi, S.; Taj, S.; Attaourti, Y.; Manaut, B.; Oufni, L.

    2010-01-01

    The effect of the electron's anomalous magnetic moment on the relativistic electronic dressing for the process of electron-hydrogen atom elastic collisions is investigated. We consider a laser field with circular polarization and various electric field strengths. The Dirac-Volkov states taking into account this anomaly are used to describe the process in the first order of perturbation theory. The correlation between the terms coming from this anomaly and the electric field strength gives rise to the strong dependence of the spinor part of the differential cross section (DCS) with respect to these terms. A detailed study has been devoted to the nonrelativistic regime as well as the moderate relativistic regime. Some aspects of this dependence as well as the dynamical behavior of the DCS in the relativistic regime have been addressed.

  19. Spin-polarized hydrogen Rydberg time-of-flight: Experimental measurement of the velocity-dependent H atom spin-polarization

    International Nuclear Information System (INIS)

    Broderick, Bernadette M.; Lee, Yumin; Doyle, Michael B.; Chernyak, Vladimir Y.; Suits, Arthur G.; Vasyutinskii, Oleg S.

    2014-01-01

    We have developed a new experimental method allowing direct detection of the velocity dependent spin-polarization of hydrogen atoms produced in photodissociation. The technique, which is a variation on the H atom Rydberg time-of-flight method, employs a double-resonance excitation scheme and experimental geometry that yields the two coherent orientation parameters as a function of recoil speed for scattering perpendicular to the laser propagation direction. The approach, apparatus, and optical layout we employ are described here in detail and demonstrated in application to HBr and DBr photolysis at 213 nm. We also discuss the theoretical foundation for the approach, as well as the resolution and sensitivity we achieve

  20. Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments

    International Nuclear Information System (INIS)

    Mori, Yukie; Masuda, Yuichi

    2015-01-01

    Highlights: • MD simulations were performed to study dynamics of strong hydrogen bonds. • Nuclear magnetic relaxation times of proton were measured in solution. • The hydrogen bond of dibenzoylmethane enol is asymmetric in methanol solution. • Formation or breakage of intermolecular hydrogen bonds can trigger proton transfer. • Dimethylsulfoxide may form a bifurcated hydrogen bond with a hydrogen-bonded system. - Abstract: Hydrogen phthalate anion has a short strong O–H–O hydrogen bond (H-bond). According to previous experimental studies, the H-bond is asymmetric and two tautomers are interconverted in aqueous solutions. In the present study, the effects of polar solvents on the H-bond in a zwitterionic hydrogen phthalate derivative 1 were investigated by quantum mechanics/molecular mechanics molecular dynamics (MD) simulations. The analyses of the trajectories for the methanol solution showed that the H-bonding proton tends to be located closer to the carboxylate group that forms fewer intermolecular H-bonds, than to the other carboxylate group and that the intramolecular proton transfer in 1 is triggered by the breakage and/or formation of an intermolecular H-bond. The enol form of dibenzoylmethane (2) also has a short H-bond, and the OH bond is reported to be rather long (>1.1 Å) in the crystal. In the present study, the effects of the solvent on the H-bond in 2 were investigated by molecular orbital (MO) calculations, MD simulations and nuclear magnetic resonance (NMR) spectroscopy. Density functional theory (DFT) calculations for 2 in vacuum indicated that the barrier height for the intramolecular proton transfer is almost the same as the zero-point energy of the vibrational ground state, resulting in broad distribution of the proton density along the H-bond, owing to the nuclear quantum effect. The OH distances were determined in CCl 4 , acetonitrile, and dimethylsulfoxide solutions from the magnetic dipolar interactions between the 17 O and 1

  1. Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Yukie, E-mail: mori.yukie@ocha.ac.jp; Masuda, Yuichi

    2015-09-08

    Highlights: • MD simulations were performed to study dynamics of strong hydrogen bonds. • Nuclear magnetic relaxation times of proton were measured in solution. • The hydrogen bond of dibenzoylmethane enol is asymmetric in methanol solution. • Formation or breakage of intermolecular hydrogen bonds can trigger proton transfer. • Dimethylsulfoxide may form a bifurcated hydrogen bond with a hydrogen-bonded system. - Abstract: Hydrogen phthalate anion has a short strong O–H–O hydrogen bond (H-bond). According to previous experimental studies, the H-bond is asymmetric and two tautomers are interconverted in aqueous solutions. In the present study, the effects of polar solvents on the H-bond in a zwitterionic hydrogen phthalate derivative 1 were investigated by quantum mechanics/molecular mechanics molecular dynamics (MD) simulations. The analyses of the trajectories for the methanol solution showed that the H-bonding proton tends to be located closer to the carboxylate group that forms fewer intermolecular H-bonds, than to the other carboxylate group and that the intramolecular proton transfer in 1 is triggered by the breakage and/or formation of an intermolecular H-bond. The enol form of dibenzoylmethane (2) also has a short H-bond, and the OH bond is reported to be rather long (>1.1 Å) in the crystal. In the present study, the effects of the solvent on the H-bond in 2 were investigated by molecular orbital (MO) calculations, MD simulations and nuclear magnetic resonance (NMR) spectroscopy. Density functional theory (DFT) calculations for 2 in vacuum indicated that the barrier height for the intramolecular proton transfer is almost the same as the zero-point energy of the vibrational ground state, resulting in broad distribution of the proton density along the H-bond, owing to the nuclear quantum effect. The OH distances were determined in CCl{sub 4}, acetonitrile, and dimethylsulfoxide solutions from the magnetic dipolar interactions between the {sup 17

  2. Hydration dynamics of a lipid membrane: Hydrogen bond networks and lipid-lipid associations

    Science.gov (United States)

    Srivastava, Abhinav; Debnath, Ananya

    2018-03-01

    Dynamics of hydration layers of a dimyristoylphosphatidylcholine (DMPC) bilayer are investigated using an all atom molecular dynamics simulation. Based upon the geometric criteria, continuously residing interface water molecules which form hydrogen bonds solely among themselves and then concertedly hydrogen bonded to carbonyl, phosphate, and glycerol head groups of DMPC are identified. The interface water hydrogen bonded to lipids shows slower relaxation rates for translational and rotational dynamics compared to that of the bulk water and is found to follow sub-diffusive and non-diffusive behaviors, respectively. The mean square displacements and the reorientational auto-correlation functions are slowest for the interfacial waters hydrogen bonded to the carbonyl oxygen since these are buried deep in the hydrophobic core among all interfacial water studied. The intermittent hydrogen bond auto-correlation functions are calculated, which allows breaking and reformations of the hydrogen bonds. The auto-correlation functions for interfacial hydrogen bonded networks develop humps during a transition from cage-like motion to eventual power law behavior of t-3/2. The asymptotic t-3/2 behavior indicates translational diffusion dictated dynamics during hydrogen bond breaking and formation irrespective of the nature of the chemical confinement. Employing reactive flux correlation analysis, the forward rate constant of hydrogen bond breaking and formation is calculated which is used to obtain Gibbs energy of activation of the hydrogen bond breaking. The relaxation rates of the networks buried in the hydrophobic core are slower than the networks near the lipid-water interface which is again slower than bulk due to the higher Gibbs energy of activation. Since hydrogen bond breakage follows a translational diffusion dictated mechanism, chemically confined hydrogen bond networks need an activation energy to diffuse through water depleted hydrophobic environments. Our calculations

  3. Mapping of the atomic hydrogen density in combustion processes at atmospheric pressure by two-photon polarization spectroscopy

    International Nuclear Information System (INIS)

    Steiger, A.; Gruetzmacher, K.; Steiger, M.; Gonzalo, A.B.; Rosa, M.I. de la

    2001-01-01

    With laser spectroscopic techniques used so far, quantitative measurements of atomic number densities in flames and other combustion processes at atmospheric pressure yield no satisfying results because high quenching rates remarkably reduce the signal size and the results suffer from large uncertainties. Whereas, two-photon polarization spectroscopy is not limited by quenching, as the polarization signal is a direct measure of the two-photon absorption. This sensitive laser technique with high spatial and temporal resolution has been applied to determine absolute number densities and the kinetic temperatures of atomic hydrogen in flames for the first time. The great potential of this method of measurement comes into its own only in conjunction with laser radiation of highest possible spectral quality, i.e. single-frequency ns-pulses with peak irradiance of up to 1 GW/cm 2 tunable around 243 nm for 1S-2S two-photon transition of atomic hydrogen

  4. Feasibility of solid oxide fuel cell dynamic hydrogen coproduction to meet building demand

    Science.gov (United States)

    Shaffer, Brendan; Brouwer, Jacob

    2014-02-01

    A dynamic internal reforming-solid oxide fuel cell system model is developed and used to simulate the coproduction of electricity and hydrogen while meeting the measured dynamic load of a typical southern California commercial building. The simulated direct internal reforming-solid oxide fuel cell (DIR-SOFC) system is controlled to become an electrical load following device that well follows the measured building load data (3-s resolution). The feasibility of the DIR-SOFC system to meet the dynamic building demand while co-producing hydrogen is demonstrated. The resulting thermal responses of the system to the electrical load dynamics as well as those dynamics associated with the filling of a hydrogen collection tank are investigated. The DIR-SOFC system model also allows for resolution of the fuel cell species and temperature distributions during these dynamics since thermal gradients are a concern for DIR-SOFC.

  5. 1H chemically induced dynamic nuclear polarization in the photodecomposition of uranyl carboxylates

    International Nuclear Information System (INIS)

    Rykov, S.V.; Khudyakov, I.V.; Skakovsky, E.D.; Burrows, H.D.; Formosinho, S.J.; Miguel, M. da G.M.

    1991-01-01

    Chemically induced dynamic nuclear polarization ( 1 H CIDNP) has been observed during photolysis of uranyl salts of pivalic, propionic, and acetic acids in D 2 O solution, [ 2 H 6 ]acetone, [ 2 H 4 ]methanol, or in some other solvent. The multiplet polarization of isobutene and isobutane protons has been found under photolysis of deoxygenated pivalate solution. The polarized compounds are formed in the triplet pairs of tert-butyl free radicals. 1 H Emission of the tert-butylperoxyl group and emission of 1 H from isobutene have been recorded under photolysis of air-saturated pivalate solutions. The CIDNP of butane protons stays as a multiplet. Such changes in the presence of air/oxygen have arisen apparently because of the formation of tert-butylperoxyl free radical and its reaction with tert-butyl radical products, i.e. hydroperoxide (peroxide) and isobutene. Isobutene probably forms a complex with molecular oxygen which has a very short proton relaxation time. During the photolysis of uranyl pivalate in the presence of p-benzoquinone (5 x 10 -2 -0.1 mol dm -3 ) we have not observed any CIDNP, whereas under p-benzoquinone concentrations of 10 -3 -10 -2 mol dm -3 the CIDNP from both hydroquinone and p-benzoquinone has been followed. Photolysis of uranyl propionate has led to CIDNP from butane protons. An emission from methyl group protons of a compound with an ethylperoxyl fragment in the presence of air/oxygen has been observed. The same polarization picture has arisen under interaction of photoexcited uranyl with propionic acid. During the photolysis of uranyl acetate at relatively low concentrations (10 -2 mol dm -3 ) a CIDNP very similar to that registered for uranyl propionate was recorded. The ethyl fragment is probably obtained in reactions for two methyl radicals formed from acetate with the parent uranyl acetate, namely hydrogen-atom abstraction and addition reactions. (author)

  6. Formation dynamics of UV and EUV induced hydrogen plasma

    NARCIS (Netherlands)

    Dolgov, A.A.; Lee, Christopher James; Yakushev, O.; Lopaev, D.V.; Abrikosov, A.; Krivtsun, V.M.; Zotovich, A.; Bijkerk, F.

    2014-01-01

    The comparative study of the dynamics of ultraviolet (UV) and extreme ultraviolet (EUV) induced hydrogen plasma was performed. It was shown that for low H2 pressures and bias voltages, the dynamics of the two plasmas are significantly different. In the case of UV radiation, the plasma above the

  7. The nature of hydrogen-bonding interactions in nonsteroidal anti-inflammatory drugs revealed by polarized IR spectroscopy

    Science.gov (United States)

    Hachuła, Barbara

    2018-01-01

    The influence of hydrogen-bonding interactions in the solid phase on the IR spectroscopic pattern of the νOsbnd H band of nonsteroidal anti-inflammatory drugs (NSAIDs) was studied experimentally by IR spectroscopy with the use of polarized light at two temperatures (293 K and 77 K) and in isotopic dilution. The neat and deuterated crystals of (S)-naproxen ((S)-NPX), (R)-flurbiprofen ((R)-FBP), (RS)-flurbiprofen ((RS)-FBP) and (RS)-ketoprofen ((RS)-KTP) were obtained by melt crystallization between the two squeezed CaF2 plates. The vibrational spectra of selected α-aryl propionic acid derivatives (2APAs) reflected the characteristics of their hydrogen-bond networks, i.e., 2APAs were characterized by the chain ((S)-NPX, (R)-FBP) and by dimeric ((RS)-FBP, (RS)-KTP) arrangement of hydrogen bonds in the crystal lattice. Spectroscopic results showed that the interchain (through-space) exciton coupling, between two laterally-spaced hydrogen bonds, dominates in the crystals of four NSAIDs. The same exciton coupled hydrogen bonds were also responsible for the H/D isotopic recognition mechanism in the crystalline spectra of deuterated 2APAs. The presented spectral results may help to predict the hydrogen bond motifs in the crystalline NSAIDs, which structures are not yet known, based on their IR spectra of hydrogen bond in the crystals.

  8. A dynamic general equilibrium analysis on fostering a hydrogen economy in Korea

    International Nuclear Information System (INIS)

    Bae, Jeong Hwan; Cho, Gyeong-Lyeob

    2010-01-01

    Hydrogen is anticipated to become one of the major alternative energy technologies for a sustainable energy system. This study analyzes the dynamic economic impacts of building a hydrogen economy in Korea employing a dynamic Computable General Equilibrium (CGE) model. As a frontier technology, hydrogen is featured as having a slow diffusion rate due to option value, positive externality, resistance of old technology, and complementary vintages. Without government intervention, hydrogen-derived energy will supply up to 6.5% of final energy demand by 2040. Simulation outcomes show that as price subsidy rates increase by 10%, 20%, and 30%, hydrogen demand will increase by 9.2%, 15.2%, and 37.7%, respectively, of final energy demand by 2040. The output of the transportation sector will increase significantly, while demands for oil and electricity will decline. Demands for coal and LNG will experience little change. Household consumption will decline because of the increase of income taxes. Overall GDP will increase because of the increase in exports and investments. CO 2 emission will decline for medium and high subsidy rate cases, but increase for low subsidy cases. Ultimately, subsidy policy on hydrogen will not be an effective measure for mitigating CO 2 emission in Korea when considering dynamic general equilibrium effects. (author)

  9. Study on the hydrogen demand in China based on system dynamics model

    International Nuclear Information System (INIS)

    Ma, Tao; Ji, Jie; Chen, Ming-qi

    2010-01-01

    Reasonable estimation of hydrogen energy and other renewable energy demand of China's medium and long-term energy is of great significance for China's medium and long-term energy plan. Therefore, based on both China's future economic development and relative economic theory and system dynamics theory, this article analyzes qualitatively the internal factors and external factors of hydrogen energy demand system, and makes the state high and low two assumptions about China's medium and long-term hydrogen demand according to the different speed of China's economic development. After the system dynamic model setting up export and operation, the output shows the data changes of the total hydrogen demand and the four kinds of hydrogen demand. According to the analysis of the output, two conclusions are concluded: The secondary industry, not the tertiary industry (mainly the transportation), should be firstly satisfied by the hydrogen R and D and support of Government policy. Change of Chinese hydrogen demand scale, on basis of its economic growth, can not be effective explained through Chinese economic growth rate, and other influencing factor and mechanism should be probed deeply. (author)

  10. Quantum mechanical aspects of dynamical neutron polarization

    International Nuclear Information System (INIS)

    Betz, T.; Badurek, G.; Jericha, E.

    2007-01-01

    Dynamic Neutron Polarization (DNP) is a concept which allows to achieve complete polarization of slow neutrons, virtually without any loss of intensity. There the neutrons pass through a combination of a static and a rotating magnetic field in resonance, like in a standard NMR apparatus. Depending on their initial spin state, they end up with different kinetic energies and therefore different velocity. In a succeeding magnetic precession field this distinction causes a different total precession angle. Tuning the field strength can lead to a final state where two original anti-parallel spin states are aligned parallel and hence to polarization. The goal of this work is to describe the quantum mechanical aspects of DNP and to work out the differences to the semi-classical treatment. We show by quantum mechanical means, that the concept works and DNP is feasible, indeed. Therefore, we have to take a closer look to the behavior of neutron wave functions in magnetic fields. In the first Section we consider a monochromatic continuous beam. The more realistic case of a pulsed, polychromatic beam requires a time-dependent field configuration and will be treated in the second Section. In particular the spatial separation of the spin up- and down-states is considered, because it causes an effect of polarization damping so that one cannot achieve a fully polarized final state. This effect is not predicted by the semi-classical treatment of DNP. However, this reduction of polarization is very small and can be neglected in realistic DNP-setups

  11. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

    Science.gov (United States)

    Park, Sungnam; Odelius, Michael; Gaffney, Kelly J

    2009-06-04

    The structural and dynamical properties of aqueous ionic solutions influence a wide range of natural and biological processes. In these solutions, water has the opportunity to form hydrogen bonds with other water molecules and anions. Knowing the time scale with which these configurations interconvert represents a key factor to understanding the influence of molecular scale heterogeneity on chemical events in aqueous ionic solutions. We have used ultrafast IR spectroscopy and Car-Parrinello molecular dynamics (CPMD) simulations to investigate the hydrogen bond (H-bond) structural dynamics in aqueous 6 M sodium perchlorate (NaClO4) solution. We have measured the H-bond exchange dynamics between spectrally distinct water-water and water-anion H-bond configurations with 2DIR spectroscopy and the orientational relaxation dynamics of water molecules in different H-bond configurations with polarization-selective IR pump-probe experiments. The experimental H-bond exchange time correlates strongly with the experimental orientational relaxation time of water molecules. This agrees with prior observations in water and aqueous halide solutions, and has been interpreted within the context of an orientational jump model for the H-bond exchange. The CPMD simulations performed on aqueous 6 M NaClO4 solution clearly demonstrate that water molecules organize into two radially and angularly distinct structural subshells within the first solvation shell of the perchlorate anion, with one subshell possessing the majority of the water molecules that donate H-bonds to perchlorate anions and the other subshell possessing predominantly water molecules that donate two H-bonds to other water molecules. Due to the high ionic concentration used in the simulations, essentially all water molecules reside in the first ionic solvation shells. The CPMD simulations also demonstrate that the molecular exchange between these two structurally distinct subshells proceeds more slowly than the H

  12. Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens.

    Science.gov (United States)

    Liu, Fang; Du, Likai; Lan, Zhenggang; Gao, Jun

    2017-02-15

    Sinapic acid derivatives are important sunscreen species in natural plants, which could provide protection from solar UV radiation. Using a combination of ultrafast excited state dynamics, together with classical molecular dynamics studies, we demonstrate that there is direct coupling of hydrogen bond motion with excited state photoprotection dynamics as part of the basic mechanism in solution. Beyond the intra-molecular degree of freedom, the inter-molecular motions on all timescales are potentially important for the photochemical or photophysical events, ranging from the ultrafast hydrogen bond motion to solvent rearrangements. This provides not only an enhanced understanding of the anomalous experimental spectroscopic results, but also the key idea in the development of sunscreen agents with improved photo-chemical properties. We suggest that the hydrogen bond dynamics coupled excited state photoprotection mechanism may also be possible in a broad range of bio-related molecules in the condensed phase.

  13. Polarized semi-inclusive deep-inelastic scattering on transversely and longitudinally polarized nucleons at HERMES

    International Nuclear Information System (INIS)

    Hommes, B.

    2005-01-01

    The HERMES experiment has measured double spin asymmetries in the cross section for deep-inelastic scattering of longitudinal polarized positrons off longitudinal polarized hydrogen and deuterium targets. From these asymmetries, based on inclusive and semi-inclusive measurements, polarized quark distributions were extracted as a function of x. Single-spin azimuthal asymmetries in semi-inclusive pion production were measured by the HERMES experiment for the first time, with a transversely polarized hydrogen target. Two different sine-dependencies were extracted which can be related to the quark transversity distribution h q 1 (x) and the Sivers function (Author)

  14. Antiferroelectric polarization switching and dynamic scaling of energy storage: A Monte Carlo simulation

    Science.gov (United States)

    Huang, B. Y.; Lu, Z. X.; Zhang, Y.; Xie, Y. L.; Zeng, M.; Yan, Z. B.; Liu, J.-M.

    2016-05-01

    The polarization-electric field hysteresis loops and the dynamics of polarization switching in a two-dimensional antiferroelectric (AFE) lattice submitted to a time-oscillating electric field E(t) of frequency f and amplitude E0, is investigated using Monte Carlo simulation based on the Landau-Devonshire phenomenological theory on antiferroelectrics. It is revealed that the AFE double-loop hysteresis area A, i.e., the energy loss in one cycle of polarization switching, exhibits the single-peak frequency dispersion A(f), suggesting the unique characteristic time for polarization switching, which is independent of E0 as long as E0 is larger than the quasi-static coercive field for the antiferroelectric-ferroelectric transitions. However, the dependence of recoverable stored energy W on amplitude E0 seems to be complicated depending on temperature T and frequency f. A dynamic scaling behavior of the energy loss dispersion A(f) over a wide range of E0 is obtained, confirming the unique characteristic time for polarization switching of an AFE lattice. The present simulation may shed light on the dynamics of energy storage and release in AFE thin films.

  15. Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Buda, F. (Department of Physics, The Ohio State University, 174 West 18th Avenue, Columbus, Ohio (USA)); Chiarotti, G.L. (International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste (Italy) Laboratorio Tecnologie Avanzate Superfici e Catalisi del Consorzio Interuniversitario Nazionale di Fisica della Materia, Padriciano 99, I-34012 Trieste (Italy)); Car, R. (International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste (Italy) Institut Romard de Recherche Numerique en Physique des Materiaux, CH-1015 Lausanne, Switzerland Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva (Switzerland)); Parrinello, M. (IBM Research Division, Zurich Research Laboratory, CH-8803 Rueschlikon (Switzerland))

    1991-09-15

    We have generated a model of hydrogenated amorphous silicon by first-principles molecular dynamics. Our results are in good agreement with the available experimental data and provide new insight into the microscopic structure of this material. The calculation lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters.

  16. Simulation and Automation of Microwave Frequency Control in Dynamic Nuclear Polarization for Solid Polarized Targets

    Science.gov (United States)

    Perera, Gonaduwage; Johnson, Ian; Keller, Dustin

    2017-09-01

    Dynamic Nuclear Polarization (DNP) is used in most of the solid polarized target scattering experiments. Those target materials must be irradiated using microwaves at a frequency determined by the difference in the nuclear Larmor and electron paramagnetic resonance (EPR) frequencies. But the resonance frequency changes with time as a result of radiation damage. Hence the microwave frequency should be adjusted accordingly. Manually adjusting the frequency can be difficult, and improper adjustments negatively impact the polarization. In order to overcome these difficulties, two controllers were developed which automate the process of seeking and maintaining the optimal frequency: one being a standalone controller for a traditional DC motor and the other a LabVIEW VI for a stepper motor configuration. Further a Monte-Carlo simulation was developed which can accurately model the polarization over time as a function of microwave frequency. In this talk, analysis of the simulated data and recent improvements to the automated system will be presented. DOE.

  17. Application of the Ursell-Mayer method in the theory of spin-polarized atomic hydrogen

    International Nuclear Information System (INIS)

    Kilic, S.; Radelja, T.

    1981-01-01

    Employing the Ursell-Mayer method and Ljolje semi-free gas model analytic relations describing ground state properties (energy, pressure, compressibility, sound velocity, radial distribution function and one-particle density matrix) of spin-polarized atomic hydrogen were derived. The expressions are valid up to density 2 10 26 atoms/m 3 . It was found out that at density of 2 10 26 atoms/m 3 the condensation of particle in momentum space is 88% (at absolute zero). (orig.)

  18. Polarization bremsstrahlung of a hydrogen-like ion in a single crystal

    International Nuclear Information System (INIS)

    Astapenko, V. A.

    2009-01-01

    Polarization bremsstrahlung (PB) that arises when a fast hydrogen-like ion is scattered in a single crystal is investigated theoretically. Four types of the process are analyzed that are caused by virtual excitation of electrons of the target and of the incident particle (IP), as well as by a coherent and incoherent interaction between the IP and the single crystal. The spectral, angular, and velocity (of the IP) characteristics of PB are calculated with regard to the spectral function of a photodetector. Optimal observation conditions and regions in which different types of PB are dominant are determined, and the dependence of these regions on the charge of the IP nucleus and of the target atoms is revealed

  19. Calculation of nuclear-spin-relaxation rate for spin-polarized atomic hydrogen

    International Nuclear Information System (INIS)

    Ahn, R.M.C.; Eijnde, J.P.H.W.V.; Verhaar, B.J.

    1983-01-01

    Approximations introduced in previous calculations of spin relaxation for spin-polarized atomic hydrogen are investigated by carrying out a more exact coupled-channel calculation. With the exception of the high-temperature approximation, the approximations turn out to be justified up to the 10 -3 level of accuracy. It is shown that at the lowest temperatures for which experimental data are available, the high-temperature limit underestimates relaxation rates by a factor of up to 2. For a comparison with experimental data it is also of interest to pay attention to the expression for the atomic hydrogen relaxation rates in terms of transition amplitudes for two-particle collisions. Discrepancies by a factor of 2 among previous derivations of relaxation rates are pointed out. To shed light on these discrepancies we present two alternative derivations in which special attention is paid to identical-particle aspects. Comparing with experiment, we find our theoretical volume relaxation rate to be in better agreement with measured values than that obtained by other groups. The theoretical surface relaxation rate, however, still shows a discrepancy with experiment by a factor of order 50

  20. Mapping 180° polar domains using electron backscatter diffraction and dynamical scattering simulations

    Energy Technology Data Exchange (ETDEWEB)

    Burch, Matthew J.; Fancher, Chris M.; Patala, Srikanth [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC (United States); De Graef, Marc [Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburg, PA (United States); Dickey, Elizabeth C. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC (United States)

    2017-02-15

    A novel technique, which directly and nondestructively maps polar domains using electron backscatter diffraction (EBSD) is described and demonstrated. Through dynamical diffraction simulations and quantitative comparison to experimental EBSD patterns, the absolute orientation of a non-centrosymmetric crystal can be determined. With this information, the polar domains of a material can be mapped. The technique is demonstrated by mapping the non-ferroelastic, or 180°, ferroelectric domains in periodically poled LiNbO{sub 3} single crystals. Further, the authors demonstrate the possibility of mapping polarity using this technique in other polar materials system. - Highlights: • A novel technique to directly polar domains utilizing EBSD is demonstrated. • The technique relies on dynamical diffraction simulations of EBSD patterns. • The technique is demonstrated by mapping 180° domains in LiNbO{sub 3} single crystals. • Further application of this technique to other materials classes is discussed.

  1. Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments

    Czech Academy of Sciences Publication Activity Database

    Pašalič, H.; Aquino, A. J. A.; Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Georg, H. C.; Moraes, T. F.; Coutinho, K.; Canuto, S.; Lischka, Hans

    2010-01-01

    Roč. 31, č. 10 (2010), s. 2046-2055 ISSN 0192-8651 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : hydrogen- bond ed systems * complexation in solution * thermodynamic properties * explicit and implicit solvation models * molecular dynamics and Monte Carlo simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.050, year: 2010

  2. The influence of non-polar lipids on tear film dynamics

    KAUST Repository

    Bruna, M.

    2014-04-04

    © 2014 Cambridge University Press. In this paper we examine the effect that physiological non-polar lipids, residing on the surface of an aqueous tear film, have on the film evolution. In our model we track the evolution of the thickness of the non-polar lipid layer, the thickness of the aqueous layer and the concentration of polar lipids which reside at the interface between the two. We also utilise a force balance in the non-polar lipid layer in order to determine its velocity. We show how to obtain previous models in the literature from our model by making particular choices of the parameters. We see the formation of boundary layers in some of these submodels, across which the concentration of polar lipid and the non-polar lipid velocity and film thickness vary. We solve our model numerically for physically realistic parameter values, and we find that the evolution of the aqueous layer and the polar lipid layer are similar to that described by previous authors. However, there are interesting dynamics for the non-polar lipid layer. The effects of altering the key parameters are highlighted and discussed. In particular, we see that the Marangoni number plays a key role in determining how far over the eye the non-polar lipid spreads.

  3. Polarization measurements of auroral kilometric radiation by Dynamics Explorer-1

    International Nuclear Information System (INIS)

    Shawhan, S.D.; Gurnett, D.A.

    1982-01-01

    The plasma wave instrument (PWI) on the Dynamics Explorer-1 has been used to measure polarization of auroral kilometric radiation (AKR) at frequencies of 50 to 400 kHz in both the northern and the southern nightside auroral regions at altitudes of 1 to 3 R/sub E/ above the AKR source regions. The AKR polarization sense is found to be the same as the right hand polarized auroral hiss found in the frequency range of 0.8 to 6.4 kHz. Consequently, these unambiguous direct polarization measurements of AKR lead to the conclusion that AKR escapes the magnetosphere in the R-X mode. Since DE-1 is close to the source region, it can be inferred that AKR is generated predominately in the R-X mode

  4. Theory of coherent dynamic nuclear polarization in quantum dots

    DEFF Research Database (Denmark)

    Neder, Izhar; Rudner, Mark Spencer; Halperin, Bertrand

    2014-01-01

    We consider the production of dynamic nuclear spin polarization (DNP) in a two-electron double quantum dot, in which the electronic levels are repeatedly swept through a singlet-triplet avoided crossing. Our analysis helps to elucidate the intriguing interplay between electron-nuclear hyperfine...

  5. Paracyclophane functionalized with Sc and Li for hydrogen storage

    Science.gov (United States)

    Sathe, Rohit Y.; Dhilip Kumar, T. J.

    2018-01-01

    Li and Sc metals functionalized on the delocalized π -electrons of benzene rings in [2,2]paracyclophane structure are studied for hydrogen storage efficiency by using the M06 DFT functional with 6-311G(d,p) basis set. It is found that Sc and Li functionalized [2,2]paracyclophane complexes can hold up to 10 H2 molecules and 8 H2 molecules by Kubas-Niu-Jena interaction and charge polarization mechanism with hydrogen weight percentage of 11.4 and 13.5, respectively. Molecular dynamics simulation at various temperatures showed appreciable thermal stability while the chemical potential calculation at room temperature reveals that Sc functionalized [2,2]paracyclophane system will be a promising hydrogen storage material.

  6. A high intensity Stern-Gerlach polarized hydrogen source for the Munich MP-Tandem laboratory using ECR ionization and charge exchange in cesium vapor

    International Nuclear Information System (INIS)

    Hertenberger, R.; Eisermann, Y.; Metz, A.; Schiemenz, P.; Graw, G.

    2001-01-01

    The 14 year old Lamb-Shift hydrogen source of the Munich Tandem laboratory is presently replaced by a newly developed Stern-Gerlach type atomic beam source (ABS) with electron-cyclotron-resonance (ECR) ionization and subsequent double charge exchange in a supersonic cesium vapor jet target. The atomic beam source provides an intensity of 6.4*10 16 atoms/sec of polarized hydrogen and of about 5*10 16 atoms/sec of polarized deuterium. Beam intensities larger than 100 μA were observed for positive H-vector + and D-vector + ion beams after ECR ionization and intensities larger than 10 μA for negative D-vector - ion beams in three magnetic substates

  7. Negative circular polarization dynamics in InP/InGaP quantum dots

    Science.gov (United States)

    Nekrasov, S. V.; Kusrayev, Yu G.; Akimov, I. A.; Korenev, V. L.; Langer, L.; Salewski, M.

    2016-08-01

    Photoluminescence (PL) negative circular polarization (NCP) dynamics of InP/InGaP quantum dots (QDs) was studied. Time resolved measurements of PL demonstrated that NCP vanishes, when transverse magnetic field is applied, while oscillations of polarization (that are typical for both low-dimensional and bulk materials) do not occur. Hole g-factor spread in the QD ensemble was supposed to be the most probable reason for such NCP magnetic field behavior. The dependence of NCP dynamics on the repetition period of excitation laser pulses was investigated. In case of fairly small repetition period (T = 13.3 ns) long living NCP (13.3 ns < t < 133 ns) was detected, what was ascribed to resident electron spin orientation, accumulated during many laser pulses. In that regime more than one luminescence polarization decay time exist.

  8. Negative circular polarization dynamics in InP/InGaP quantum dots

    International Nuclear Information System (INIS)

    Nekrasov, S V; Kusrayev, Yu G; Akimov, I A; Korenev, V L; Langer, L; Salewski, M

    2016-01-01

    Photoluminescence (PL) negative circular polarization (NCP) dynamics of InP/InGaP quantum dots (QDs) was studied. Time resolved measurements of PL demonstrated that NCP vanishes, when transverse magnetic field is applied, while oscillations of polarization (that are typical for both low-dimensional and bulk materials) do not occur. Hole g-factor spread in the QD ensemble was supposed to be the most probable reason for such NCP magnetic field behavior. The dependence of NCP dynamics on the repetition period of excitation laser pulses was investigated. In case of fairly small repetition period (T = 13.3 ns) long living NCP (13.3 ns < t < 133 ns) was detected, what was ascribed to resident electron spin orientation, accumulated during many laser pulses. In that regime more than one luminescence polarization decay time exist. (paper)

  9. TE-TM dynamics in a semiconductor laser subject to polarization-rotated optical feedback

    International Nuclear Information System (INIS)

    Heil, T.; Uchida, A.; Davis, P.; Aida, T.

    2003-01-01

    We present a comprehensive experimental characterization of the dynamics of semiconductor lasers subject to polarization-rotated optical feedback. We find oscillatory instabilities appearing for large feedback levels and disappearing at large injection currents, which we classify in contrast to the well-known conventional optical-feedback-induced dynamics. In addition, we compare our experiments to theoretical results of a single-mode model assuming incoherence of the optical feedback, and we identify differences concerning the average power of the laser. Hence, we develop an alternative model accounting for both polarizations, where the emission of the dominant TE mode is injected with delay into the TM mode of the laser. Numerical simulations using this model show good qualitative agreement with our experimental results, correctly reproducing the parameter dependences of the dynamics. Finally, we discuss the application of polarization-rotated-feedback induced instabilities in chaotic carrier communication systems

  10. An intense polarized beam by a laser ionization injection

    International Nuclear Information System (INIS)

    Ohmori, Chihiro; Hiramatsu, Shigenori; Nakamura, Takeshi.

    1990-12-01

    Accumulation of protons and polarized protons by photo-ionization injection are described. This method consists of (1)producing the neutral hydrogen beam by Lorentz stripping, (2)excitation of the neutral hydrogen beam with a laser, and (3)ionization of the hydrogen beam in the 2P excited state with another laser. When the laser for the excitation is circularly polarized, we can get a polarized proton beam. An ionization efficiency of 98% and a polarization of 80% can be expected by an intense laser beam from a FEL(Free Electron Laser). (author)

  11. Dynamic plasma screening effects on electron capture process in hydrogenic ion fully stripped ion collisions in dense plasmas

    International Nuclear Information System (INIS)

    Jung, Y.

    1997-01-01

    In dense plasmas, dynamic plasma screening effects are investigated on electron capture from hydrogenic ions by past fully stripped ions. The classical Bohr Lindhard model has been applied to obtain the electron capture probability. The interaction potential in dense plasmas is represented in terms of the longitudinal dielectric function. The classical straight-line trajectory approximation is applied to the motion of the projectile ion in order to visualize the electron capture probability as a function of the impact parameter, projectile energy, and plasma parameters. The electron capture probability including the dynamic plasma screening effect is always greater than that including the static plasma screening effect. When the projectile velocity is smaller than the electron thermal velocity, the dynamic polarization screening effect becomes the static plasma screening effect. When the projectile velocity is greater than the plasma electron thermal velocity, the interaction potential is almost unshielded. The difference between the dynamic and static plasma screening effects is more significant for low energy projectiles. It is found that the static screening formula obtained by the Debye Hueckel model overestimates the plasma screening effects on the electron capture processes in dense plasmas. copyright 1997 American Institute of Physics

  12. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

    DEFF Research Database (Denmark)

    Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen

    2003-01-01

    Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well...

  13. Nuclear polarization and neutrons

    International Nuclear Information System (INIS)

    Glaettli, H.

    1985-01-01

    Different possibilities for the use of polarized nuclei in thermal neutron scattering on condensed matter are reviewed. Highly polarized nuclei are the starting point for studying dipolar magnetic order. Systematic measurement of spin-dependent scattering lengths is possible on samples with polarized nuclei. Highly polarized hydrogen should help to unravel complicated structures in chemistry and biology. The use of polarized proton targets as an energy-independent neutron polarizer in the thermal and epithermal region should be considered afresh. (author)

  14. Daple Coordinates Planar Polarized Microtubule Dynamics in Ependymal Cells and Contributes to Hydrocephalus

    Directory of Open Access Journals (Sweden)

    Maki Takagishi

    2017-07-01

    Full Text Available Motile cilia in ependymal cells, which line the cerebral ventricles, exhibit a coordinated beating motion that drives directional cerebrospinal fluid (CSF flow and guides neuroblast migration. At the apical cortex of these multi-ciliated cells, asymmetric localization of planar cell polarity (PCP proteins is required for the planar polarization of microtubule dynamics, which coordinates cilia orientation. Daple is a disheveled-associating protein that controls the non-canonical Wnt signaling pathway and cell motility. Here, we show that Daple-deficient mice present hydrocephalus and their ependymal cilia lack coordinated orientation. Daple regulates microtubule dynamics at the anterior side of ependymal cells, which in turn orients the cilial basal bodies required for the directional cerebrospinal fluid flow. These results demonstrate an important role for Daple in planar polarity in motile cilia and provide a framework for understanding the mechanisms and functions of planar polarization in the ependymal cells.

  15. Adaptive polarization image fusion based on regional energy dynamic weighted average

    Institute of Scientific and Technical Information of China (English)

    ZHAO Yong-qiang; PAN Quan; ZHANG Hong-cai

    2005-01-01

    According to the principle of polarization imaging and the relation between Stokes parameters and the degree of linear polarization, there are much redundant and complementary information in polarized images. Since man-made objects and natural objects can be easily distinguished in images of degree of linear polarization and images of Stokes parameters contain rich detailed information of the scene, the clutters in the images can be removed efficiently while the detailed information can be maintained by combining these images. An algorithm of adaptive polarization image fusion based on regional energy dynamic weighted average is proposed in this paper to combine these images. Through an experiment and simulations,most clutters are removed by this algorithm. The fusion method is used for different light conditions in simulation, and the influence of lighting conditions on the fusion results is analyzed.

  16. Bane of Hydrogen-Bond Formation on the Photoinduced Charge-Transfer Process in Donor–Acceptor Systems

    KAUST Repository

    Alsam, Amani Abdu

    2017-03-14

    Controlling the ultrafast dynamical process of photoinduced charge transfer at donor acceptor interfaces remains a major challenge for physical chemistry and solar cell communities. The process is complicated by the involvement of other complex dynamical processes, including hydrogen bond formation, energy transfer, and solvation dynamics occurring on similar time scales. In this study, we explore the remarkable impact of hydrogen-bond formation on the interfacial charge transfer between a negatively charged electron donating anionic porphyrin and a positively charged electron accepting pi-conjugated polymer, as a model system in solvents with different polarities and capabilities for hydiogen bonding using femtosecond transient absorption spectroscopy. Unlike the conventional understanding of the key role of hydrogen bonding in promoting the charge-transfer process, our steadystate and time-resolved results reveal that the intervening hydrogen-bonding environment and, consequently, the probable longer spacing between the donor and acceptor molecules significantly hinders the charge-transfer process between them. These results show that site-specific hydrogen bonding and geometric considerations between donor and acceptor can be exploited to control both the charge-transfer dynamics and its efficiency not only at donor acceptor interfaces but also in complex biological systems.

  17. Simulation of generation and dynamics of polarization singularities with circular Airy beams.

    Science.gov (United States)

    Ye, Dong; Peng, Xinyu; Zhou, Muchun; Xin, Yu; Song, Minmin

    2017-11-01

    The generation and dynamics of polarization singularities have been underresearched for years, while the focusing property of the topological configuration has not been explored much. In this paper, we simulated the generation of low-order polarization singularities with a circular Airy beam and explored the focusing property of the synthetic light field during propagation due to the autofocusing of the component. Our work researched the focusing properties of the polarization singularity configuration, which may help to develop its application prospect.

  18. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.

    Science.gov (United States)

    Timko, Jeff; Kuyucak, Serdar

    2012-11-28

    Polarization is an important component of molecular interactions and is expected to play a particularly significant role in inhomogeneous environments such as pores and interfaces. Here we investigate the effects of polarization in the gramicidin A ion channel by performing quantum mechanics/molecular mechanics molecular dynamics (MD) simulations and comparing the results with those obtained from classical MD simulations with non-polarizable force fields. We consider the dipole moments of backbone carbonyl groups and channel water molecules as well as a number of structural quantities of interest. The ab initio results show that the dipole moments of the carbonyl groups and water molecules are highly sensitive to the hydrogen bonds (H-bonds) they participate in. In the absence of a K(+) ion, water molecules in the channel are quite mobile, making the H-bond network highly dynamic. A central K(+) ion acts as an anchor for the channel waters, stabilizing the H-bond network and thereby increasing their average dipole moments. In contrast, the K(+) ion has little effect on the dipole moments of the neighboring carbonyl groups. The weakness of the ion-peptide interactions helps to explain the near diffusion-rate conductance of K(+) ions through the channel. We also address the sampling issue in relatively short ab initio MD simulations. Results obtained from a continuous 20 ps ab initio MD simulation are compared with those generated by sampling ten windows from a much longer classical MD simulation and running each window for 2 ps with ab initio MD. Both methods yield similar results for a number of quantities of interest, indicating that fluctuations are fast enough to justify the short ab initio MD simulations.

  19. The influence of hydrogen bonding on partition coefficients

    Science.gov (United States)

    Borges, Nádia Melo; Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Ribeiro, Jean F. R.; Rocha, Josmar R.; Sartori, Geraldo Rodrigues

    2017-02-01

    This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partition coefficients. When polarity is defined in this manner, hydrogen bond donors are typically less polar than hydrogen bond acceptors. Analysis of alkane/water partition coefficients in conjunction with molecular electrostatic potential calculations suggests that aromatic chloro substituents may be less lipophilic than is generally believed and that some of the effect of chloro-substitution stems from making the aromatic π-cloud less available to hydrogen bond donors. Relationships between polarity and calculated hydrogen bond basicity are derived for aromatic nitrogen and carbonyl oxygen. Aligned hydrogen bond acceptors appear to present special challenges for prediction of alkane/water partition coefficients and this may reflect `frustration' of solvation resulting from overlapping hydration spheres. It is also shown how calculated hydrogen bond basicity can be used to model the effect of aromatic aza-substitution on octanol/water partition coefficients.

  20. FIRST OPERATING RESULTS OF A DYNAMIC GAS BEARING TURBINE IN AN INDUSTRIAL HYDROGEN LIQUEFIER

    International Nuclear Information System (INIS)

    Bischoff, S.; Decker, L.

    2010-01-01

    Hydrogen has been brought into focus of industry and public since fossil fuels are depleting and costs are increasing dramatically. Beside these issues new high-tech processes in the industry are in need for hydrogen at ultra pure quality. To achieve these requirements and for efficient transportation, hydrogen is liquefied in industrial plants. Linde Gas has commissioned a new 5.5 TPD Hydrogen liquefier in Leuna, Germany, which has been engineered and supplied by Linde Kryotechnik. One of the four expansion turbines installed in the liquefaction process is equipped with dynamic gas bearings. Several design features and operational characteristics of this application will be discussed. The presentation will include results of efficiency and operational reliability that have been determined from performance tests. The advantages of the Linde dynamic gas bearing turbine for future use in hydrogen liquefaction plants will be shown.

  1. Chemically induced dynamic electron polarization. Pulse radiolysis of aqueous solutions of alcohols

    International Nuclear Information System (INIS)

    Trifunac, A.D.; Thurnauer, M.C.

    1975-01-01

    The radical pair model of chemically induced dynamic electron polarization (CIDEP) is experimentally verified. Aqueous solutions of alcohols were irradiated with 3 MeV electrons and observed with time resolved electron paramagnetic resonance (EPR) spectroscopy. Relative line intensities of the polarized EPR spectra of radicals from methanol and especially ethylene glycol, alone and in the presence of radicals from compounds containing halogens, illustrates the polarization dependence on the g-factor differences between the radical pair components. The observation of the relative polarization enhancement in the various lines of the multiline EPR spectra illustrates the polarization dependence on the hyperfine terms. Intrinsic enhancements are calculated and are shown to be proportional to the observed enhancement, showing that the radical pair model of CIDEP is qualitatively correct

  2. Interaction of GaN epitaxial layers with atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Losurdo, M.; Giangregorio, M.M.; Capezzuto, P.; Bruno, G.; Namkoong, G.; Doolittle, W.A.; Brown, A.S

    2004-08-15

    GaN surface passivation processes are still under development and among others hydrogen treatments are investigated. In this study, we use non-destructive optical and electrical probes such as spectroscopic ellipsometry (SE) and surface potential Kelvin probe microscopy (SP-KPM) in conjunction with non-contact atomic force microscopy (AFM) for the study of the different reactivity of Ga-polar and N-polar GaN epitaxial layers with atomic hydrogen. The GaN epitaxial layers are grown by molecular beam epitaxy on sapphire (0 0 0 1) substrates, and GaN and AlN buffer layers are used to grow N-polar and Ga-polar films, respectively. The atomic hydrogen is produced by a remote rf (13.56 MHz) H{sub 2} plasma in order to rule out any ion bombardment of the GaN surface and make the interaction chemical. It is found that the interaction of GaN surfaces with atomic hydrogen depends on polarity, with N-polar GaN exhibiting greater reactivity. Furthermore, it is found that atomic hydrogen is effective in the passivation of grain boundaries and surface defects states.

  3. Interaction of GaN epitaxial layers with atomic hydrogen

    International Nuclear Information System (INIS)

    Losurdo, M.; Giangregorio, M.M.; Capezzuto, P.; Bruno, G.; Namkoong, G.; Doolittle, W.A.; Brown, A.S.

    2004-01-01

    GaN surface passivation processes are still under development and among others hydrogen treatments are investigated. In this study, we use non-destructive optical and electrical probes such as spectroscopic ellipsometry (SE) and surface potential Kelvin probe microscopy (SP-KPM) in conjunction with non-contact atomic force microscopy (AFM) for the study of the different reactivity of Ga-polar and N-polar GaN epitaxial layers with atomic hydrogen. The GaN epitaxial layers are grown by molecular beam epitaxy on sapphire (0 0 0 1) substrates, and GaN and AlN buffer layers are used to grow N-polar and Ga-polar films, respectively. The atomic hydrogen is produced by a remote rf (13.56 MHz) H 2 plasma in order to rule out any ion bombardment of the GaN surface and make the interaction chemical. It is found that the interaction of GaN surfaces with atomic hydrogen depends on polarity, with N-polar GaN exhibiting greater reactivity. Furthermore, it is found that atomic hydrogen is effective in the passivation of grain boundaries and surface defects states

  4. The evaluation of the polarization resistance in a tubular electrode and its application to the hydrogen electrode reaction

    International Nuclear Information System (INIS)

    Montero, M.A.; Marozzi, C.A.; Chialvo, M.R. Gennero de; Chialvo, A.C.

    2007-01-01

    An alternative method for the determination of the kinetic parameters involved in the elementary steps of the reaction mechanism of the hydrogen electrode reaction is proposed. It is based on the determination of the variation of the polarization resistance in a tubular platinum electrode with a laminar flow of electrolyte as a function of the activity of protons of the electrolyte solution. A theoretical expression that relates the experimental variables and the equilibrium polarization resistance is developed, which takes into account the current distribution along the electrode surface. The results are compared with others obtained previously, contributing to the verification of the kinetic mechanism through a completely different experimental procedure

  5. Stable isotope-resolved analysis with quantitative dissolution dynamic nuclear polarization

    DEFF Research Database (Denmark)

    Lerche, Mathilde Hauge; Yigit, Demet; Frahm, Anne Birk

    2018-01-01

    Metabolite profiles and their isotopomer distributions can be studied non-invasively in complex mixtures with NMR. The advent of dissolution Dynamic Nuclear Polarization (dDNP) and isotope enrichment add sensitivity and resolution to such met-abolic studies. Metabolic pathways and networks can be...

  6. Polarized Light from the Sun: Unification of the Corona and Analysis of the Second Solar Spectrum — Further Implications of a Liquid Metallic Hydrogen Solar Model

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2015-07-01

    Full Text Available In order to account for the slight polarization of the continuum towards the limb, propo- nents of the Standard Solar Model (SSM must have recourse to electron or hydrogen- based scattering of light, as no other mechanism is possible in a gaseous Sun. Con- versely, acceptance that the solar body is comprised of condensed matter opens up new avenues in the analysis of this problem, even if the photospheric surface itself is viewed as incapable of emitting polarized light. Thus, the increased disk polarization, from the center to the limb, can be explained by invoking the scattering of light by the at- mosphere above the photosphere. The former is reminiscent of mechanisms which are known to account for the polarization of sunlight in the atmosphere of the Earth. Within the context of the Liquid Metallic Hydrogen Solar Model (LMHSM, molecules and small particles, not electrons or hydrogen atoms as required by the SSM, would primarily act as scattering agents in regions also partially comprised of condensed hy- drogen structures (CHS. In addition, the well-known polarization which characterizes the K-corona would become a sign of emission polarization from an anisotropic source, without the need for scattering. In the LMHSM, the K, F, and T- coronas can be viewed as emissive and reflective manifestations of a single corona l entity adopting a radially anisotropic structure, while slowly cooling with altitude above the photosphere. The presence of “dust particles”, advanced by proponents of the SSM, would no longer be required to explain the F and T-corona, as a single cooling structure would account for the properties of the K, F, and T coronas. At the same time, the polarized “Second Solar Spectrum”, characterized by the dominance of certain elemental or ionic spectral lines and an abundance of molecular lines, could be explained in the LMHSM, by first invoking interface polarization and coordination of these species with condensed matter

  7. Ion Outflow and Convection in the Polar Cap and Cleft as Measured by Tide, EFI, MFE and Timas

    Science.gov (United States)

    Elliott, H. A.; Craven, P. D.; Chandler, M. O.; Moore, T. E.; Maynard, N. C.; Peterson, W. K.; Lennartsson, O. W.; Shelley, E. G.; Mozer, F. S.; Russell, C. T.

    1997-01-01

    This study examines high-latitude ion outflows and velocities perpendicular to the magnetic field derived from moments of ion distributions measured by the TIDE (Thermal Ion Dynamics Experiment) instrument on the Polar satellite. Hydrogen and oxygen ions are shown to be E X B drifting in the polar cap and cleft regions with a speed of about 5-20 km/s at apogee (approximately 9 Re) and a speed of 1-2 km/s at perigee (approximately 1. 8 Re). E X B drifts are calculated from electric fields measured by EFI (Electric Field Instrument) and magnetic fields measured by MFE (Magnetic Field Experiment) both of which are also on Polar. How convection at Polar's perigee relates to potential patterns of the ionosphere will be discussed. In the cusp/cleft the distribution of hydrogen extends over a large enough range of energy to be measured by both TIDE and the Toroidal Imaging Mass-Angle Spectrograph (TIMAS). Such comparisons will be also be presented.

  8. The Telemachus mission: dynamics of the polar sun and heliosphere

    Science.gov (United States)

    Roelof, E.

    Telemachus in Greek mythology was the faithful son of Ulysses. The Telemachus mission is envisioned as the next logical step in the exploration of the polar regions of the Sun and heliosphere so excitingly initiated by the ESA/NASA Ulysses mission. Telemachus is a polar solar-heliospheric mission described in the current NASA Sun-Earth Connections Roadmap (2003-2028) that has successfully undergone two Team X studies by NASA/JPL. The pioneering observations from Ulysses transformed our perception of the structure and dynamics of these polar regions through which flow the solar wind, magnetic fields and energetic particles that eventually populate most of the volume of the heliosphere. Ulysses carried only fields and particles detectors. Telemachus, in addition to modern versions of such essential in situ instruments, will carry imagers that will give solar astronomers a new viewpoint on coronal mass ejections and solar flares, as well as their first purely polar views of the photospheric magnetic field, thereby providing new helioseismology to probe the interior of the Sun. Unlike the RTG-powered Ulysses, the power for Telemachus will come simply from solar panels. Gravity assist encounters with Venus and Earth (twice) will yield ˜5 years of continuous in-ecliptic cruise science between 0.7 AU and 3.3 AU that will powerfully complement other contemporary solar-heliospheric missions. The Jupiter gravity assist, followed by a perihelion burn ˜8 years after launch, will place Telemachus in a permanent ˜0.2 AU by 2.5 AU heliographic polar orbit (inclination >80 deg) whose period will be 1.5 years. Telemachus will then pass over the solar poles at ˜0.4 AU (compared to 1.4 AU for Ulysses) and spend ˜2 weeks above 60 deg on each polar pass (alternating perihelions between east and west limbs as viewed from Earth). In 14 polar passes during a 10.5 year solar cycle, Telemachus would accumulate over half a year of polar science data. During the remainder of the time, it

  9. Development of a hydrogen and deuterium polarized gas target for application in storage rings. Annual report, February 1, 1986-January 31, 1987

    International Nuclear Information System (INIS)

    Haeberli, W.

    1986-01-01

    Insertion of an internal polarized gas target into storage rings for protons, antiprotons or electrons would permit interesting new experiments, particularly if the circulating beam is polarized as well. The purpose of the present project is the development of a polarized gas target, based on injection of polarized hydrogen or deuterium atoms into a storage cell in order to build up the required target thickness. A method has been developed and tested, which permits measurement of the target polarization under realistic conditions (i.e., in the presence of an intense ion beam) without the need for a large accelerator. First measurements with an oxidized aluminum cell have been made. It is proposed to study wall depolarization in storage cells and to search for suitable wall conditions (wall material, coating, temperature, vacuum conditions) to permit eventual construction of a polarized gas target for a storage ring

  10. Two-photon polarization Fourier spectroscopy of metastable atomic hydrogen

    International Nuclear Information System (INIS)

    Duncan, A.J.; Beyer, H.-J.; Kleinpoppen, H.; Sheikh, Z.A,; B-Z Univ., Multan

    1997-01-01

    A novel Fourier-transform spectroscopic method using two-photon polarization to determine the spectral distribution of the two photons emitted in the spontaneous decay of metastable atomic hydrogen is described. The method uses birefringent retardation plates and takes advantage of the subtle interplay between the spectral properties and the entangled polarization properties of the radiation emitted in the decay. Assuming the validity of the theoretical spectral distribution, it is shown that the experimental results agree well with theory. On the other hand, success in solving the inverse problem of determining the spectral distribution from the experimental results is limited by the small number of experimental points. However, making reasonable assumptions it is deduced that the observed spectrum is characterized by a broadband signal of width (0.43 ± 0.06) x 10 16 rad s -1 and centre angular frequency (0.77 ± 0.03) x 10 16 rad s -1 in good agreement with the predictions of 0.489 x 10 16 rad s -1 and 0.775 x 10 16 rad s -1 , respectively, obtained from the theoretical spectral distribution modified to take account of the absorption of the two-photon radiation in air. The values of 1.5 fs for the coherence time and 440 nm for the coherence length for single photons of the two-photon pair which are obtained from the measured bandwidth imply that, in the ideal case, these values are determined by the essentially zero lifetime of the virtual intermediate state of the decay process rather than the long lifetime of the metastable state which, it is suggested, determines the coherence time and coherence length appropriate to certain types of fourth-order interference experiments. (Author)

  11. Modeling of hydrogen/deuterium dynamics and heat generation on palladium nanoparticles for hydrogen storage and solid-state nuclear fusion.

    Science.gov (United States)

    Tanabe, Katsuaki

    2016-01-01

    We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium injection. The model we generated with a highly generalized set of formulations can be applied for any combination of a gas species and a catalytic adsorbent/absorbent. Our model can be used as a basis for future research into hydrogen storage and solid-state nuclear fusion technologies.

  12. Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

    KAUST Repository

    Pham, Tony

    2014-01-01

    Grand canonical Monte Carlo (GCMC) simulations of hydrogen sorption were performed in rht-MOF-1, a metal-organic framework (MOF) that consists of isophthalate groups joined by copper paddlewheel clusters and Cu3O trimers through tetrazolate moeities. This is a charged rht-MOF that contains extra-framework nitrate counterions within the material. For the simulations performed herein, excellent agreement with experiment was achieved for the simulated hydrogen sorption isotherms and calculated isosteric heat of adsorption, Qst, values only when using a polarizable potential. Thermodynamic agreement is demonstrated via comparing to experimental isotherms and binding sites are revealed by combining simulation and inelastic neutron scattering (INS) data. Simulations involving explicit many-body polarization interactions assisted in the determination of the binding sites in rht-MOF-1 through the distribution of the induced dipoles that led to strong adsorbate interactions. Four distinct hydrogen sorption sites were determined from the polarization distribution: the nitrate ions located in the corners of the truncated tetrahedral cages, the Cu2+ ions of the paddlewheels that project into the truncated tetrahedral and truncated octahedral cages (Cu1 ions), the Cu2+ ions of the Cu3O trimers (Cu3 ions), and the sides of the paddlewheels in the cuboctahedral cage. The simulations revealed that the initial sorption sites for hydrogen in rht-MOF-1 are the nitrate ions; this site corresponds to the high initial Qst value for hydrogen (9.5 kJ mol-1) in the MOF. The radial distribution functions, g(r), about the Cu2+ ions at various loadings revealed that the Cu1 ions are the preferred open-metal sorption sites for hydrogen at low loading, while the Cu3 ions become occupied at higher loadings. The validation of the aforementioned sorption sites in rht-MOF-1 was confirmed by calculating the two-dimensional quantum rotational levels about each site and comparing the levels to the

  13. Stanford polarized atomic beam target

    International Nuclear Information System (INIS)

    Mavis, D.G.; Dunham, J.S.; Hugg, J.W.; Glavish, H.F.

    1976-01-01

    A polarized atomic beam source was used to produce an atomic hydrogen beam which was in turn used as a polarized proton target. A target density of 2 x 10'' atoms/cm 3 and a target polarization of 0.37 without the use of rf transitions were measured. These measurements indicate that a number of experiments are currently feasible with a variety of polarized target beams

  14. Molecular dynamics study of grain boundary diffusion of hydrogen in tungsten

    International Nuclear Information System (INIS)

    Von Toussaint, U; Gori, S; Manhard, A; Höschen, T; Höschen, C

    2011-01-01

    Understanding the influence of the microstructure of tungsten on hydrogen transport is crucial for the use of tungsten as first-wall material in fusion reactors. Here, we report the results of molecular dynamics and transition state studies on the influence of grain boundaries in tungsten on the transport of hydrogen. An exhaustive mapping of possible minimum activation energy migration trajectories for hydrogen as the trace impurity reveals a strongly modified activation energy distribution in the neighborhood of grain boundaries together with an altered connectivity matrix. The results indicate that grain boundaries in polycrystalline tungsten may provide an important transport channel, especially for neutron-damaged tungsten.

  15. Chemically induced dynamic nuclear polarization in systems containing large hyperfine coupling constants

    International Nuclear Information System (INIS)

    Roth, H.D.; Hutton, R.S.; Hwang, Kuochu; Turro, N.J.; Welsh, K.M.

    1989-01-01

    Nuclear spin polarization effects induced in radical pairs with one or more strong ( 13 C) hyperfine coupling constants have been evaluated. The pairs were generated by photoinduced α-cleavage or hydrogen abstraction reactions of carbonyl compounds. Several examples illustrate how changes in the magnetic field strength (H 0 ) and the g-factor difference (Δg) affect the general appearance of the resulting CIDNP multiplets. The results bear out an earlier caveat concerning the qualitative interpretation of CIDNP effects observed for multiplets

  16. Discrete kink dynamics in hydrogen-bonded chains: The two-component model

    DEFF Research Database (Denmark)

    Karpan, V.M.; Zolotaryuk, Yaroslav; Christiansen, Peter Leth

    2004-01-01

    We study discrete topological solitary waves (kinks and antikinks) in two nonlinear diatomic chain models that describe the collective dynamics of proton transfers in one-dimensional hydrogen-bonded networks. The essential ingredients of the models are (i) a realistic (anharmonic) ion-proton inte......We study discrete topological solitary waves (kinks and antikinks) in two nonlinear diatomic chain models that describe the collective dynamics of proton transfers in one-dimensional hydrogen-bonded networks. The essential ingredients of the models are (i) a realistic (anharmonic) ion...... chain subject to a substrate with two optical bands), both providing a bistability of the hydrogen-bonded proton. Exact two-component (kink and antikink) discrete solutions for these models are found numerically. We compare the soliton solutions and their properties in both the one- (when the heavy ions...... principal differences, like a significant difference in the stability switchings behavior for the kinks and the antikinks. Water-filled carbon nanotubes are briefly discussed as possible realistic systems, where topological discrete (anti)kink states might exist....

  17. Increasing Spin Coherence in Nanodiamond via Dynamic Nuclear Polarization

    Science.gov (United States)

    Gaebel, Torsten; Rej, Ewa; Boele, Thomas; Waddington, David; Reilly, David

    Nanodiamonds are of interest for quantum information technology, as metrological sensors, and more recently as a probe of biological environments. Here we present results examining how intrinsic defects can be used for dynamic nuclear polarization that leads to a dramatic increase in both T1 and T2 for 13C spins in nanodiamond. Mechanisms to explain this enhancement are discussed.

  18. Discovery of Scattering Polarization in the Hydrogen Ly α Line of the Solar Disk Radiation

    International Nuclear Information System (INIS)

    Kano, R.; Narukage, N.; Ishikawa, R.; Bando, T.; Katsukawa, Y.; Kubo, M.; Giono, G.; Hara, H.; Suematsu, Y.; Bueno, J. Trujillo; Winebarger, A.; Kobayashi, K.; Auchère, F.; Ishikawa, S.; Shimizu, T.; Sakao, T.; Tsuneta, S.; Ichimoto, K.; Goto, M.; Belluzzi, L.

    2017-01-01

    There is a thin transition region (TR) in the solar atmosphere where the temperature rises from 10,000 K in the chromosphere to millions of degrees in the corona. Little is known about the mechanisms that dominate this enigmatic region other than the magnetic field plays a key role. The magnetism of the TR can only be detected by polarimetric measurements of a few ultraviolet (UV) spectral lines, the Ly α line of neutral hydrogen at 121.6 nm (the strongest line of the solar UV spectrum) being of particular interest given its sensitivity to the Hanle effect (the magnetic-field-induced modification of the scattering line polarization). We report the discovery of linear polarization produced by scattering processes in the Ly α line, obtained with the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP) rocket experiment. The Stokes profiles observed by CLASP in quiet regions of the solar disk show that the Q / I and U / I linear polarization signals are of the order of 0.1% in the line core and up to a few percent in the nearby wings, and that both have conspicuous spatial variations with scales of ∼10 arcsec. These observations help constrain theoretical models of the chromosphere–corona TR and extrapolations of the magnetic field from photospheric magnetograms. In fact, the observed spatial variation from disk to limb of polarization at the line core and wings already challenge the predictions from three-dimensional magnetohydrodynamical models of the upper solar chromosphere.

  19. Discovery of Scattering Polarization in the Hydrogen Ly α Line of the Solar Disk Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Kano, R.; Narukage, N.; Ishikawa, R.; Bando, T.; Katsukawa, Y.; Kubo, M.; Giono, G.; Hara, H.; Suematsu, Y. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Bueno, J. Trujillo [Instituto de Astrofísica de Canarias, La Laguna, Tenerife, E-38205 (Spain); Winebarger, A.; Kobayashi, K. [Marshall Space Flight Center, National Aeronautics and Space Administration (NASA), Huntsville, AL 35812 (United States); Auchère, F. [Institut d’Astrophysique Spatiale, Université Paris Sud, Batiment 121, F-91405 Orsay (France); Ishikawa, S.; Shimizu, T.; Sakao, T.; Tsuneta, S. [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, 3-1-1 Yoshinodai, Chuo, Sagamihara, Kanagawa 252-5210 (Japan); Ichimoto, K. [Hida Observatory, Kyoto University, Takayama, Gifu 506-1314 (Japan); Goto, M. [National Institute for Fusion Science, Toki, Gifu 509-5292 (Japan); Belluzzi, L., E-mail: ryouhei.kano@nao.ac.jp [Istituto Ricerche Solari Locarno, CH-6605 Locarno Monti (Switzerland); and others

    2017-04-10

    There is a thin transition region (TR) in the solar atmosphere where the temperature rises from 10,000 K in the chromosphere to millions of degrees in the corona. Little is known about the mechanisms that dominate this enigmatic region other than the magnetic field plays a key role. The magnetism of the TR can only be detected by polarimetric measurements of a few ultraviolet (UV) spectral lines, the Ly α line of neutral hydrogen at 121.6 nm (the strongest line of the solar UV spectrum) being of particular interest given its sensitivity to the Hanle effect (the magnetic-field-induced modification of the scattering line polarization). We report the discovery of linear polarization produced by scattering processes in the Ly α line, obtained with the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP) rocket experiment. The Stokes profiles observed by CLASP in quiet regions of the solar disk show that the Q / I and U / I linear polarization signals are of the order of 0.1% in the line core and up to a few percent in the nearby wings, and that both have conspicuous spatial variations with scales of ∼10 arcsec. These observations help constrain theoretical models of the chromosphere–corona TR and extrapolations of the magnetic field from photospheric magnetograms. In fact, the observed spatial variation from disk to limb of polarization at the line core and wings already challenge the predictions from three-dimensional magnetohydrodynamical models of the upper solar chromosphere.

  20. Dynamic\tmodelling of catalytic three-phase reactors for hydrogenation and oxidation processes

    Directory of Open Access Journals (Sweden)

    Salmi T.

    2000-01-01

    Full Text Available The dynamic modelling principles for typical catalytic three-phase reactors, batch autoclaves and fixed (trickle beds were described. The models consist of balance equations for the catalyst particles as well as for the bulk phases of gas and liquid. Rate equations, transport models and mass balances were coupled to generalized heterogeneous models which were solved with respect to time and space with algorithms suitable for stiff differential equations. The aspects of numerical solution strategies were discussed and the procedure was illustrated with three case studies: hydrogenation of aromatics, hydrogenation of aldehydes and oxidation of ferrosulphate. The case studies revealed the importance of mass transfer resistance inside the catalyst pallets as well as the dynamics of the different phases being present in the reactor. Reliable three-phase reactor simulation and scale-up should be based on dynamic heterogeneous models.

  1. Influence of temperature on spin polarization dynamics in dilute nitride semiconductors—Role of nonparamagnetic centers

    Energy Technology Data Exchange (ETDEWEB)

    Baranowski, M.; Misiewicz, J. [Laboratory for Optical Spectroscopy of Nanostructures, Department of Experimental Physics, Wroclaw University of Technology, Wybrzeze, Wyspianskiego 27, 50-370 Wroclaw (Poland)

    2015-10-21

    We report theoretical studies of spin polarization dynamics in dilute nitride semiconductors. We develop a commonly used rate equation model [Lagarde et al., Phys. Status Solidi A 204, 208 (2007) and Kunold et al. Phys. Rev. B 83, 165202 (2011)] to take into account the influence of shallow localizing states on the temperature dependence of spin polarization dynamics and a spin filtering effect. Presented investigations show that the experimentally observed temperature dependence of a spin polarization lifetime in dilute nitrides can be related to the electron capture process by shallow localizing states without paramagnetic properties. This process reduces the efficiency of spin filtering effect by deep paramagnetic centers, especially at low temperatures.

  2. Modeling of hydrogen/deuterium dynamics and heat generation on palladium nanoparticles for hydrogen storage and solid-state nuclear fusion

    Directory of Open Access Journals (Sweden)

    Katsuaki Tanabe

    2016-01-01

    Full Text Available We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium injection. The model we generated with a highly generalized set of formulations can be applied for any combination of a gas species and a catalytic adsorbent/absorbent. Our model can be used as a basis for future research into hydrogen storage and solid-state nuclear fusion technologies.

  3. Sources of polarized negative ions: progress and prospects

    International Nuclear Information System (INIS)

    Haeberli, W.

    1980-01-01

    A summary of recent progress in the art of producing beams of polarized ions is given. In all sources of polarized ions, one first produces (or selects) neutral atoms which are polarized in electron spin. Those types of sources which use a beam of thermal polarized hydrogen atoms are discussed. Progress made in the preparation of the atomic beam and the methods used to convert the neutral atoms to polarized ions is summarized. The second type of source discussed is based on fast (keV) polarized hydrogen atoms. Conversion to negative ions is very simple because one only needs to pass the fast atoms through a suitable charge exchange medium (gas or vapor). However, the production of the polarized atoms is more difficult in this case. The proposal to employ polarized alkali vapor to form a beam of polarized fast H atoms, where the polarized alkali atoms are produced either by an atomic beam apparatus or by optical pumping is discussed

  4. Dynamic Nuclear Polarization and other magnetic ideas at EPFL.

    Science.gov (United States)

    Bornet, Aurélien; Milani, Jonas; Wang, Shutao; Mammoli, Daniele; Buratto, Roberto; Salvi, Nicola; Segaw, Takuya F; Vitzthum, Veronika; Miéville, Pascal; Chinthalapalli, Srinivas; Perez-Linde, Angel J; Carnevale, Diego; Jannin, Sami; Caporinia, Marc; Ulzega, Simone; Rey, Martial; Bodenhausen, Geoffrey

    2012-01-01

    Although nuclear magnetic resonance (NMR) can provide a wealth of information, it often suffers from a lack of sensitivity. Dynamic Nuclear Polarization (DNP) provides a way to increase the polarization and hence the signal intensities in NMR spectra by transferring the favourable electron spin polarization of paramagnetic centres to the surrounding nuclear spins through appropriate microwave irradiation. In our group at EPFL, two complementary DNP techniques are under investigation: the combination of DNP with magic angle spinning at temperatures near 100 K ('MAS-DNP'), and the combination of DNP at 1.2 K with rapid heating followed by the transfer of the sample to a high-resolution magnet ('dissolution DNP'). Recent applications of MAS-DNP to surfaces, as well as new developments of magnetization transfer of (1)H to (13)C at 1.2 K prior to dissolution will illustrate the work performed in our group. A second part of the paper will give an overview of some 'non-enhanced' activities of our laboratory in liquid- and solid-state NMR.

  5. NMR of insensitive nuclei enhanced by dynamic nuclear polarization.

    Science.gov (United States)

    Miéville, Pascal; Jannin, Sami; Helm, Lothar; Bodenhausen, Geoffrey

    2011-01-01

    Despite the powerful spectroscopic information it provides, Nuclear Magnetic Resonance (NMR) spectroscopy suffers from a lack of sensitivity, especially when dealing with nuclei other than protons. Even though NMR can be applied in a straightforward manner when dealing with abundant protons of organic molecules, it is very challenging to address biomolecules in low concentration and/or many other nuclei of the periodic table that do not provide as intense signals as protons. Dynamic Nuclear Polarization (DNP) is an important technique that provides a way to dramatically increase signal intensities in NMR. It consists in transferring the very high electron spin polarization of paramagnetic centers (usually at low temperature) to the surrounding nuclear spins with appropriate microwave irradiation. DNP can lead to an enhancement of the nuclear spin polarization by up to four orders of magnitude. We present in this article some basic concepts of DNP, describe the DNP apparatus at EPFL, and illustrate the interest of the technique for chemical applications by reporting recent measurements of the kinetics of complexation of 89Y by the DOTAM ligand.

  6. Dynamics of hydrogen in hydrogenated amorphous silicon

    Indian Academy of Sciences (India)

    is mobile and can easily move through the material). Hydrogen diffuses ... The determination of the relationship of light-enhanced hydrogen motion to ... term is negligible, and using the thermodynamic relation given below f(c) = kBT .... device-applications problematic but the normal state can be recovered by a thermal an-.

  7. Measurement of inclusive lambda, k-short and lambda bar production and lambda polarization from interactions of 400 GeV/c protons with hydrogen

    International Nuclear Information System (INIS)

    Grobel, R.A.

    1980-01-01

    The Lorentz invariant cross sections have been measured for the inclusive production of lambdas, K-shorts and lambda bars with Feynman x ranging from .2 to .98 and transverse momentum values between 0 and 2 GeV/c. This was done by fully analyzing the decays of 1.3 million lambdas, 130,000 K-shorts and 42,000 lambda bars detected in he neutral hyperon beam at Fermilab. The transverse (parity conserving) component of the lambda spin polarization has been found to be non-zero, demonstrating that the polarization is not a complex nuclear effect. The polarization depends on Feynman x and transverse momentum. The global fit of these data shows that the polarization from hydrogen is the same as that from Be

  8. Evaluation of hydrogen production system coupling with HTTR using dynamic analysis code

    International Nuclear Information System (INIS)

    Sato, Hiroyuki; Ohashi, Hirofumi; Inaba, Yoshitomo; Nishihara, Tetsuo; Hayashi, Koji; Inagaki, Yoshiyuki

    2006-01-01

    The Japan Atomic Energy Agency (JAEA) was entrusted 'Development of Nuclear Heat Utilization Technology' by Ministry of Education, Culture, Sports, Science and Technology. In this development, the JAEA investigated the system integration technology to couple the hydrogen production system by steam reforming with the High Temperature Engineering Test Reactor (HTTR). Prior to the construction of the hydrogen production system coupling with the HTTR, a dynamic analysis code had to be developed to evaluate the system transient behaviour of the hydrogen production system because there are no examples of chemical facilities coupled with nuclear reactor in the world. This report describes the evaluation of the hydrogen production system coupling with HTTR using analysis code, N-HYPAC, which can estimate transient behaviour of the hydrogen production system by steam reforming. The results of this investigation provide that the influence of the thermal disturbance caused by the hydrogen production system on the HTTR can be estimated well. (author)

  9. H- ion current from a polarized vapor target

    International Nuclear Information System (INIS)

    Cornelius, W.D.

    1984-01-01

    A method of determining the polarization transferred to hydrogen atoms in charge-exchange reactions is outlined. The method also provides a means of determining target polarizations once the polarization transfer function is known

  10. Reaction dynamics of molecular hydrogen on silicon surfaces

    DEFF Research Database (Denmark)

    Bratu, P.; Brenig, W.; Gross, A.

    1996-01-01

    of the preexponential factor by about one order of magnitude per lateral degree of freedom. Molecular vibrations have practically no effect on the adsorption/desorption dynamics itself, but lead to vibrational heating in desorption with a strong isotope effect. Ab initio calculations for the H-2 interaction...... between the two surfaces. These results indicate that tunneling, molecular vibrations, and the structural details of the surface play only a minor role for the adsorption dynamics. Instead, they appear to be governed by the localized H-Si bonding and Si-Si lattice vibrations. Theoretically, an effective......Experimental and theoretical results on the dynamics of dissociative adsorption and recombinative desorption of hydrogen on silicon are presented. Using optical second-harmonic generation, extremely small sticking probabilities in the range 10(-9)-10(-5) could be measured for H-2 and D-2 on Si(111...

  11. Hydrogen dynamics in Na3AlH6: A combined density functional theory and quasielastic neutron scattering study

    DEFF Research Database (Denmark)

    Voss, Johannes; Shi, Qing; Jacobsen, Hjalte Sylvest

    2007-01-01

    alanate with TiCl3, and here we study hydrogen dynamics in doped and undoped Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. The hydrogen dynamics is found to be vacancy mediated and dominated by localized jump events, whereas long-range bulk......Understanding the elusive catalytic role of titanium-based additives on the reversible hydrogenation of complex hydrides is an essential step toward developing hydrogen storage materials for the transport sector. Improved bulk diffusion of hydrogen is one of the proposed effects of doping sodium...... defect motion in sodium alanate could result from vacancy-mediated sodium diffusion....

  12. Dynamic nuclear polarization of nucleic acid with endogenously bound manganese

    International Nuclear Information System (INIS)

    Wenk, Patricia; Kaushik, Monu; Richter, Diane; Vogel, Marc; Suess, Beatrix; Corzilius, Björn

    2015-01-01

    We report the direct dynamic nuclear polarization (DNP) of 13 C nuclei of a uniformly [ 13 C, 15 N]-labeled, paramagnetic full-length hammerhead ribozyme (HHRz) complex with Mn 2+ where the enhanced polarization is fully provided by the endogenously bound metal ion and no exogenous polarizing agent is added. A 13 C enhancement factor of ε = 8 was observed by intra-complex DNP at 9.4 T. In contrast, “conventional” indirect and direct DNP experiments were performed using AMUPol as polarizing agent where we obtained a 1 H enhancement factor of ε ≈ 250. Comparison with the diamagnetic (Mg 2+ ) HHRz complex shows that the presence of Mn 2+ only marginally influences the (DNP-enhanced) NMR properties of the RNA. Furthermore two-dimensional correlation spectra ( 15 N– 13 C and 13 C– 13 C) reveal structural inhomogeneity in the frozen, amorphous state indicating the coexistence of several conformational states. These demonstrations of intra-complex DNP using an endogenous metal ion as well as DNP-enhanced MAS NMR of RNA in general yield important information for the development of new methods in structural biology

  13. Nickel brittling by hydrogen. Temperature effect

    International Nuclear Information System (INIS)

    Lapitz, P.A; Fernandez, S; Alvarez, M.G

    2006-01-01

    The results of a study on the effect of different variables on the susceptibility to brittling by hydrogen and the velocity of propagation of fissures in nickel wire (99.7% purity) are described. The hydrogen load was carried out by cathodic polarization in H 2 SO 4 0.5m solution. The susceptibility to brittling by hydrogen was determined with traction tests at slow deformation speed and constant cathodic potential, and the later observation of the fracture surface by scanning electron microscopy. The variables studied were: applied cathodic overpower, speed of initial deformation and temperature. The results showed that the speed of fissure propagation in the nickel by brittleness from hydrogen is a function of the applied potential and the speed of deformation used. Without tension, the hydrogen load by cathodic polarization at room temperature leads to the formation of cavities similar to those observed when the hydrogenation is performed in the presence of gaseous hydrogen at high pressure and temperature (CW)

  14. High-Frequency Dynamic Nuclear Polarization in the Nuclear Rotating Frame

    DEFF Research Database (Denmark)

    Farrar, C. T.; Hall, D. A.; Gerfen, G. J.

    2000-01-01

    A proton dynamic nuclear polarization (DNP) NMR signal enhancement (ϵ) close to thermal equilibrium, ϵ = 0.89, has been obtained at high field (B0 = 5 T, νepr = 139.5 GHz) using 15 mM trityl radical in a 40:60 water/glycerol frozen solution at 11 K. The electron-nuclear polarization transfer...... is performed in the nuclear rotating frame with microwave irradiation during a nuclear spin-lock pulse. The growth of the signal enhancement is governed by the rotating frame nuclear spin–lattice relaxation time (T1ρ), which is four orders of magnitude shorter than the nuclear spin–lattice relaxation time (T1n......). Due to the rapid polarization transfer in the nuclear rotating frame the experiment can be recycled at a rate of 1/T1ρ and is not limited by the much slower lab frame nuclear spin–lattice relaxation rate (1/T1n). The increased repetition rate allowed in the nuclear rotating frame provides an effective...

  15. Dynamic effects on the acceptance of hydrogen technologies - an international comparison

    International Nuclear Information System (INIS)

    Heinz, Boris; Erdmann, Georg

    2008-01-01

    Social acceptance plays an important role for the future hydrogen economy and a broad market launch of hydrogen technologies. Neglecting the aspect of public acceptance and attitude may become a serious obstacle for the establishment of a mass market infrastructure. With a standardized questionnaire and a standardized procedure, personal interviews were conducted with at least 300 persons in Amsterdam, Barcelona, Berlin, Hamburg, London, Luxembourg, Madrid and Reykjavik, in total with 3352 persons. Thus the dynamics of the public attitude toward hydrogen were analyzed, whereby the possibility of setbacks and accidents was taken into consideration. Whereas 68% of the interviewed persons would be supportive of the aforementioned technologies, an amount of 31% was determined to be volatile. An amount of 77% stated that they would use a hydrogen bus instead of a conventional one if they could choose, but an amount of 21% was indifferent. It will be shown how these amounts can affect the balance of acceptance and how stable the acceptance of hydrogen technologies can be considered in the evaluated six countries. (author)

  16. Effect of driving voltage polarity on dynamic response characteristics of electrowetting liquid lens

    Science.gov (United States)

    Na, Xie; Ning, Zhang; Rong-Qing, Xu

    2018-05-01

    A test device is developed for studying the dynamic process of an electrowetting liquid lens. By analyzing the light signals through the liquid lens, the dynamical properties of the lens are investigated. In our experiment, three types of pulse, i.e., sine, bipolar pulse, and single pulse signals, are employed to drive the liquid lens, and the dynamic characteristics of the lens are subsequently analyzed. The results show that the positive and negative polarities of the driving voltage can cause a significant difference in the response of the liquid lens; meanwhile, the lens’s response to the negative polarity of the driving voltage is clearer. We use the theory of charge restraint to explain this phenomenon, and it is concluded that the negative ions are more easily restrained by a dielectric layer. This work gives direct guidance for practical applications based on an electrowetting liquid lens.

  17. Fast, high-fidelity, all-optical and dynamically-controlled polarization gate using room-temperature atomic vapor

    Energy Technology Data Exchange (ETDEWEB)

    Li, Runbing [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Center for Cold Atom Physics, Chinese Academy of Sciences, Wuhan 430071 (China); Zhu, Chengjie [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China); Deng, L.; Hagley, E. W. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)

    2014-10-20

    We demonstrate a fast, all-optical polarization gate in a room-temperature atomic medium. Using a Polarization-Selective-Kerr-Phase-Shift (PSKPS) technique, we selectively write a π phase shift to one circularly-polarized component of a linearly-polarized input signal field. The output signal field maintains its original strength but acquires a 90° linear polarization rotation, demonstrating fast, high-fidelity, dynamically-controlled polarization gate operation. The intensity of the polarization-switching field used in this PKSPK-based polarization gate operation is only 2 mW/cm{sup 2}, which would be equivalent to 0.5 nW of light power (λ = 800 nm) confined in a typical commercial photonic hollow-core fiber. This development opens a realm of possibilities for potential future extremely low light level telecommunication and information processing systems.

  18. Hydrogen Tunneling Links Protein Dynamics to Enzyme Catalysis

    Science.gov (United States)

    Klinman, Judith P.; Kohen, Amnon

    2014-01-01

    The relationship between protein dynamics and function is a subject of considerable contemporary interest. Although protein motions are frequently observed during ligand binding and release steps, the contribution of protein motions to the catalysis of bond making/breaking processes is more difficult to probe and verify. Here, we show how the quantum mechanical hydrogen tunneling associated with enzymatic C–H bond cleavage provides a unique window into the necessity of protein dynamics for achieving optimal catalysis. Experimental findings support a hierarchy of thermodynamically equilibrated motions that control the H-donor and -acceptor distance and active-site electrostatics, creating an ensemble of conformations suitable for H-tunneling. A possible extension of this view to methyl transfer and other catalyzed reactions is also presented. The impact of understanding these dynamics on the conceptual framework for enzyme activity, inhibitor/drug design, and biomimetic catalyst design is likely to be substantial. PMID:23746260

  19. Transient dynamic finite element analysis of hydrogen distribution test chamber structure for hydrogen combustion loads

    International Nuclear Information System (INIS)

    Singh, R.K.; Redlinger, R.; Breitung, W.

    2005-09-01

    Design and analysis of blast resistant structures is an important area of safety research in nuclear, aerospace, chemical process and vehicle industries. Institute for Nuclear and Energy Technologies (IKET) of Research Centre- Karlsruhe (Forschungszentrum Karlsruhe or FZK) in Germany is pursuing active research on the entire spectrum of safety evaluation for efficient hydrogen management in case of the postulated design basis and beyond the design basis severe accidents for nuclear and non-nuclear applications. This report concentrates on the consequence analysis of hydrogen combustion accidents with emphasis on the structural safety assessment. The transient finite element simulation results obtained for 2gm, 4gm, 8gm and 16gm hydrogen combustion experiments concluded recently on the test-cell structure are described. The frequencies and damping of the test-cell observed during the hammer tests and the combustion experiments are used for the present three dimensional finite element model qualification. For the numerical transient dynamic evaluation of the test-cell structure, the pressure time history data computed with CFD code COM-3D is used for the four combustion experiments. Detail comparisons of the present numerical results for the four combustion experiments with the observed time signals are carried out to evaluate the structural connection behavior. For all the combustion experiments excellent agreement is noted for the computed accelerations and displacements at the standard transducer locations, where the measurements were made during the different combustion tests. In addition inelastic analysis is also presented for the test-cell structure to evaluate the limiting impulsive and quasi-static pressure loads. These results are used to evaluate the response of the test cell structure for the postulated over pressurization of the test-cell due to the blast load generated in case of 64 gm hydrogen ignition for which additional sets of computations were

  20. Conserved water-mediated hydrogen bond network between TM-I, -II, -VI, and -VII in 7TM receptor activation

    DEFF Research Database (Denmark)

    Nygaard, Rie; Hansen, Louise Valentin; Mokrosinski, Jacek

    2010-01-01

    Five highly conserved polar residues connected by a number of structural water molecules together with two rotamer micro-switches, TrpVI:13 and TyrVII:20, constitute an extended hydrogen bond network between the intracellular segments of TM-I, -II, -VI, and -VII of 7TM receptors. Molecular dynamics...... to apparently function as a catching trap for water molecules. Mutational analysis of the beta2-adrenergic receptor demonstrated that the highly conserved polar residues of the hydrogen bond network were all important for receptor signaling but served different functions, some dampening constitutive activity...... (AsnI:18, AspII:10, and AsnVII:13), whereas others (AsnVII:12 and AsnVII:16) located one helical turn apart and sharing a water molecule were shown to be essential for agonist-induced signaling. It is concluded that the conserved water hydrogen bond network of 7TM receptors constitutes an extended...

  1. Some developments in polarized ion sources

    International Nuclear Information System (INIS)

    Witteveen, G.J.

    1979-01-01

    Investigations concerning an atomic beam source are presented and a new polarized ion source of a more universal type is introduced. Polarized and unpolarized beams of positively or negatively charged ions can be produced with this new version and the theoretical limits are a polarized negative hydrogen ion beam with an intensity of about 1 mH and a polarized proton beam with an intensity of 10 mH. (C.F.)

  2. Nuclear spin polarized H and D by means of spin-exchange optical pumping

    Science.gov (United States)

    Stenger, Jörn; Grosshauser, Carsten; Kilian, Wolfgang; Nagengast, Wolfgang; Ranzenberger, Bernd; Rith, Klaus; Schmidt, Frank

    1998-01-01

    Optically pumped spin-exchange sources for polarized hydrogen and deuterium atoms have been demonstrated to yield high atomic flow and high electron spin polarization. For maximum nuclear polarization the source has to be operated in spin temperature equilibrium, which has already been demonstrated for hydrogen. In spin temperature equilibrium the nuclear spin polarization PI equals the electron spin polarization PS for hydrogen and is even larger than PS for deuterium. We discuss the general properties of spin temperature equilibrium for a sample of deuterium atoms. One result are the equations PI=4PS/(3+PS2) and Pzz=PSṡPI, where Pzz is the nuclear tensor polarization. Furthermore we demonstrate that the deuterium atoms from our source are in spin temperature equilibrium within the experimental accuracy.

  3. Spin Dynamics in Highly Spin Polarized Co1-xFexS2

    Science.gov (United States)

    Hoch, Michael J. R.; Kuhns, Philip L.; Moulton, William G.; Reyes, Arneil P.; Lu, Jun; Wang, Lan; Leighton, Chris

    2006-09-01

    Highly spin polarized or half-metallic systems are of considerable current interest because of their potential for spin injection in spintronics applications. The ferromagnet (FM) CoS2 is close to being a half-metal. Recent theoretical and experimental work has shown that the alloys Co1-xFexS2 (0.07 < x < 0.9) are highly spin polarized at low temperatures. The Fe concentration may be used to tune the spin polarization. Using 59Co FM- NMR we have investigated the spin dynamics in this family of alloys and have obtained information on the evolution of the d-band density of states at the Fermi level with x in the range 0 to 0.3. The results are compared with available theoretical predictions.

  4. The Kinesin Adaptor Calsyntenin-1 Organizes Microtubule Polarity and Regulates Dynamics during Sensory Axon Arbor Development

    Directory of Open Access Journals (Sweden)

    Mary C. Halloran

    2017-04-01

    Full Text Available Axon growth and branching, and development of neuronal polarity are critically dependent on proper organization and dynamics of the microtubule (MT cytoskeleton. MTs must organize with correct polarity for delivery of diverse cargos to appropriate subcellular locations, yet the molecular mechanisms regulating MT polarity remain poorly understood. Moreover, how an actively branching axon reorganizes MTs to direct their plus ends distally at branch points is unknown. We used high-speed, in vivo imaging of polymerizing MT plus ends to characterize MT dynamics in developing sensory axon arbors in zebrafish embryos. We find that axonal MTs are highly dynamic throughout development, and that the peripheral and central axons of sensory neurons show differences in MT behaviors. Furthermore, we show that Calsyntenin-1 (Clstn-1, a kinesin adaptor required for sensory axon branching, also regulates MT polarity in developing axon arbors. In wild type neurons the vast majority of MTs are directed in the correct plus-end-distal orientation from early stages of development. Loss of Clstn-1 causes an increase in MTs polymerizing in the retrograde direction. These misoriented MTs most often are found near growth cones and branch points, suggesting Clstn-1 is particularly important for organizing MT polarity at these locations. Together, our results suggest that Clstn-1, in addition to regulating kinesin-mediated cargo transport, also organizes the underlying MT highway during axon arbor development.

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

    Energy Technology Data Exchange (ETDEWEB)

    Song, H.Y., E-mail: gsfshy@sohu.com; Zhang, L.; Xiao, M.X.

    2016-12-16

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

  6. Characteristics and dynamics of the boundary layer in RF-driven sources for negative hydrogen ions

    International Nuclear Information System (INIS)

    Wimmer, Christian

    2014-01-01

    The design of the neutral beam injection system of the upcoming ITER fusion device is based on the IPP (Max-Planck-Institut fuer Plasmaphysik, Garching) prototype source for negative hydrogen ions. The latter consists of a driver, in which hydrogen (or deuterium) molecules are dissociated in a large degree in a hydrogen plasma; the plasma expands then towards the plasma grid, on which negative hydrogen ions are formed by conversion of atoms or positive ions by the surface process and are extracted in the following accompanied by the co-extraction of electrons via a three grid system. Electrons are removed out of the extracted beam prior full acceleration using deflection magnets, bending them onto the second grid. The thermal load limits the tolerable amount of co-extracted electrons. A magnetic filter field in the expansion chamber reduces the electron temperature and density, on the one hand in order to minimize the destruction process of negative hydrogen ions by electron collisions and on the other hand in order to reduce the co-extracted electron current density. Caesium is evaporated into the source for an effective production of negative hydrogen ions, lowering the work function of the plasma grid. Due to the high chemical reactivity of caesium, the high vacuum condition in the source and the plasma-wall interaction, complex redistribution processes of Cs take place in the ion source. The boundary layer is the plasma volume between the magnetic filter field and the plasma grid, in which the most important physics of the negative ion source takes place: the production of negative hydrogen ions at the plasma grid, their transport through the plasma and the following extraction. A deeper understanding of the plasma and Cs dynamics in the boundary layer is desirable in order to achieve a stable long-pulse operation as well as to identify possible future improvements. For this reason, the boundary layer of the prototype source has been characterized in this work

  7. Active Polar Gels: a Paradigm for Cytoskeletal Dynamics

    Science.gov (United States)

    Julicher, Frank

    2006-03-01

    The cytoskeleton of eucaryotic cells is an intrinsically dynamic network of rod-like filaments. Active processes on the molecular scale such as the action of motor proteins and the polymerization and depolymerization of filaments drive active dynamic behaviors while consuming chemical energy in the form of a fuel. Such emergent dynamics is regulated by the cell and is important for many cellular processes such as cell locomotion and cell division. From a general point of view the cytoskeleton represents an active gel-like material with interesting material properties. We present a general theory of active viscoelastic materials made of polar filaments which is motivated by the the cytoskeleton. The continuous consumption of a fuel generates a non- equilibrium state characterized by the generation of flows and stresses. Our theory can be applied to experiments in which cytoskeletal patterns are set in motion by active processes such as those which are at work in cells. It can also capture generic aspects of the flows and stress profiles which occur during cell locomotion.

  8. Advanced hydrogen electrode for hydrogen-bromide battery

    Science.gov (United States)

    Kosek, Jack A.; Laconti, Anthony B.

    1987-01-01

    Binary platinum alloys are being developed as hydrogen electrocatalysts for use in a hydrogen bromide battery system. These alloys were varied in terms of alloy component mole ratio and heat treatment temperature. Electrocatalyst evaluation, performed in the absence and presence of bromide ion, includes floating half cell polarization studies, electrochemical surface area measurements, X ray diffraction analysis, scanning electron microscopy analysis and corrosion measurements. Results obtained to date indicate a platinum rich alloy has the best tolerance to bromide ion poisoning.

  9. Cluster formation restricts dynamic nuclear polarization of xenon in solid mixtures

    DEFF Research Database (Denmark)

    Kuzma, N. N.; Pourfathi, M.; Kara, H.

    2012-01-01

    During dynamic nuclear polarization (DNP) at 1.5 K and 5 T, Xe-129 nuclear magnetic resonance (NMR) spectra of a homogeneous xenon/1-propanol/trityl-radical solid mixture exhibit a single peak, broadened by H-1 neighbors. A second peak appears upon annealing for several hours at 125 K. Its...

  10. Dynamic nuclear polarization of nucleic acid with endogenously bound manganese

    Energy Technology Data Exchange (ETDEWEB)

    Wenk, Patricia [University of Tübingen, Werner Siemens Imaging Center and Department of Preclinical Imaging and Radiopharmacy (Germany); Kaushik, Monu; Richter, Diane [Goethe University, Institute of Physical und Theoretical Chemistry, Institute of Biophysical Chemistry und Center for Biomolecular Magnetic Resonance (BMRZ) (Germany); Vogel, Marc; Suess, Beatrix [Technical University Darmstadt, Department of Biology (Germany); Corzilius, Björn, E-mail: corzilius@em.uni-frankfurt.de [Goethe University, Institute of Physical und Theoretical Chemistry, Institute of Biophysical Chemistry und Center for Biomolecular Magnetic Resonance (BMRZ) (Germany)

    2015-09-15

    We report the direct dynamic nuclear polarization (DNP) of {sup 13}C nuclei of a uniformly [{sup 13}C,{sup 15}N]-labeled, paramagnetic full-length hammerhead ribozyme (HHRz) complex with Mn{sup 2+} where the enhanced polarization is fully provided by the endogenously bound metal ion and no exogenous polarizing agent is added. A {sup 13}C enhancement factor of ε = 8 was observed by intra-complex DNP at 9.4 T. In contrast, “conventional” indirect and direct DNP experiments were performed using AMUPol as polarizing agent where we obtained a {sup 1}H enhancement factor of ε ≈ 250. Comparison with the diamagnetic (Mg{sup 2+}) HHRz complex shows that the presence of Mn{sup 2+} only marginally influences the (DNP-enhanced) NMR properties of the RNA. Furthermore two-dimensional correlation spectra ({sup 15}N–{sup 13}C and {sup 13}C–{sup 13}C) reveal structural inhomogeneity in the frozen, amorphous state indicating the coexistence of several conformational states. These demonstrations of intra-complex DNP using an endogenous metal ion as well as DNP-enhanced MAS NMR of RNA in general yield important information for the development of new methods in structural biology.

  11. Hydrogen application dynamics and networks

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, E. [Air Liquide Large Industries, Champigny-sur-Marne (France)

    2010-12-30

    The Chemical Industry consumes large volumes of hydrogen as raw material for the manufacture of numerous products (e.g. polyamides and polyurethanes account for 60% of hydrogen demand). The hydrogen demand was in the recent past and will continue to be driven by the polyurethane family. China will host about 60% of new hydrogen needs over the period 2010-2015 becoming the first hydrogen market next year and reaching 25% of market share by 2015 (vs. only 4% in 2001). Air Liquide supplies large volumes of Hydrogen (and other Industrial Gases) to customers by on-site plants and through pipeline networks which offer significant benefits such as higher safety, reliability and flexibility of supply. Thanks to its long term strategy and heavy investment in large units and pipeline networks, Air Liquide is the Industrial Gas leader in most of the world class Petrochemical basins (Rotterdam, Antwerp, US Gulf Coast, Yosu, Caojing,..) (orig.)

  12. A dynamic simulation tool for the battery-hybrid hydrogen fuel cell vehicle

    Energy Technology Data Exchange (ETDEWEB)

    Moore, R.M. [Hawaii Natural Energy Institute, University of Hawaii, Manoa (United States); Ramaswamy, S.; Cunningham, J.M. [California Univ., Berkeley, CA (United States); Hauer, K.H. [xcellvision, Major-Hirst-Strasse 11, 38422 Wolfsburg (Germany)

    2006-10-15

    This paper describes a dynamic fuel cell vehicle simulation tool for the battery-hybrid direct-hydrogen fuel cell vehicle. The emphasis is on simulation of the hybridized hydrogen fuel cell system within an existing fuel cell vehicle simulation tool. The discussion is focused on the simulation of the sub-systems that are unique to the hybridized direct-hydrogen vehicle, and builds on a previous paper that described a simulation tool for the load-following direct-hydrogen vehicle. The configuration of the general fuel cell vehicle simulation tool has been previously presented in detail, and is only briefly reviewed in the introduction to this paper. Strictly speaking, the results provided in this paper only serve as an example that is valid for the specific fuel cell vehicle design configuration analyzed. Different design choices may lead to different results, depending strongly on the parameters used and choices taken during the detailed design process required for this highly non-linear and n-dimensional system. The primary purpose of this paper is not to provide a dynamic simulation tool that is the ''final word'' for the ''optimal'' hybrid fuel cell vehicle design. The primary purpose is to provide an explanation of a simulation method for analyzing the energetic aspects of a hybrid fuel cell vehicle. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  13. Galactic neutral hydrogen and the magnetic ISM foreground

    Science.gov (United States)

    Clark, S. E.

    2018-05-01

    The interstellar medium is suffused with magnetic fields, which inform the shape of structures in the diffuse gas. Recent high-dynamic range observations of Galactic neutral hydrogen, combined with novel data analysis techniques, have revealed a deep link between the morphology of neutral gas and the ambient magnetic field. At the same time, an observational revolution is underway in low-frequency radio polarimetry, driven in part by the need to characterize foregrounds to the cosmological 21-cm signal. A new generation of experiments, capable of high angular and Faraday depth resolution, are revealing complex filamentary structures in diffuse polarization. The relationship between filamentary structures observed in radio-polarimetric data and those observed in atomic hydrogen is not yet well understood. Multiwavelength observations will enable new insights into the magnetic interstellar medium across phases.

  14. Formation of molecular complexes of salicylic acid, acetylsalicylic acid, and methyl salicylate in a mixture of supercritical carbon dioxide with a polar cosolvent

    Science.gov (United States)

    Petrenko, V. E.; Antipova, M. L.; Gurina, D. L.; Odintsova, E. G.

    2015-08-01

    The solvate structures formed by salicylic acid, acetylsalicylic acid, and methyl salicylate in supercritical (SC) carbon dioxide with a polar cosolvent (methanol, 0.03 mole fractions) at a density of 0.7 g/cm3 and a temperature of 318 K were studied by the molecular dynamics method. Salicylic and acetylsalicylic acids were found to form highly stable hydrogen-bonded complexes with methanol via the hydrogen atom of the carboxyl group. For methyl salicylate in which the carboxyl hydrogen is substituted by a methyl radical, the formation of stable hydrogen bonds with methanol was not revealed. The contribution of other functional groups of the solute to the interactions with the cosolvent was much smaller. An analysis of correlations between the obtained data and the literature data on the cosolvent effect on the solubility of the compounds in SC CO2 showed that the dissolving ability of SC CO2 with respect to a polar organic substance in the presence of a cosolvent increased only when stable hydrogen-bonded complexes are formed between this substance and the cosolvent.

  15. Dynamic polarization in paramagnetic solids and microscopic correlation functions

    International Nuclear Information System (INIS)

    Boucher, Jean-Paul

    1972-01-01

    The different effects of Dynamic Nuclear Polarization in paramagnetic solids are described by means of a single thermodynamic formalism. In the case of large exchange interactions, the Overhauser effect correlated with nuclear relaxation time measurements can provide a way of studying correlation functions between electronic spins. This method is used to study the low-frequency behaviour of the microscopic spectral density which should diverge as ω → 0, in the case of a linear exchange chain. (author) [fr

  16. The Venus Emissivity Mapper - Investigating the Atmospheric Structure and Dynamics of Venus' Polar Region

    Science.gov (United States)

    Widemann, T.; Marcq, E.; Tsang, C.; Mueller, N. T.; Kappel, D.; Helbert, J.; Dyar, M. D.; Smrekar, S. E.

    2017-12-01

    Venus' climate evolution is driven by the energy balance of its global cloud layers. Venus displays the best-known case of polar vortices evolving in a fast-rotating atmosphere. Polar vortices are pervasive in the Solar System and may also be present in atmosphere-bearing exoplanets. While much progress has been made since the early suggestion that the Venus clouds are H2O-H2SO4 liquid droplets (Young 1973), several cloud parameters are still poorly constrained, particularly in the lower cloud layer and optically thicker polar regions. The average particle size is constant over most of the planet but increases toward the poles. This indicates that cloud formation processes are different at latitudes greater than 60°, possibly as a result of the different dynamical regimes that exist in the polar vortices (Carlson et al. 1993, Wilson et al. 2008, Barstow et al. 2012). Few wind measurements exist in the polar region due to unfavorable viewing geometry of currently available observations. Cloud-tracking data indicate circumpolar circulation close to solid-body rotation. E-W winds decrease to zero velocity close to the pole. N-S circulation is marginal, with extremely variable morphology and complex vorticity patterns (Sanchez-Lavega et al. 2008, Luz et al. 2011, Garate-Lopez et al. 2013). The Venus Emissivity Mapper (VEM; Helbert et al., 2016) proposed for NASA's Venus Origins Explorer (VOX) and the ESA M5/EnVision orbiters has the capability to better constrain the microphysics (vertical, horizontal, time dependence of particle size distribution, or/and composition) of the lower cloud particles in three spectral bands at 1.195, 1.310 and 1.510 μm at a spatial resolution of 10 km. Circular polar orbit geometry would provide an unprecedented study of both polar regions within the same mission. In addition, VEM's pushbroom method will allow short timescale cloud dynamics to be assessed, as well as local wind speeds, using repeated imagery at 90 minute intervals

  17. Hyperchaotic Dynamics for Light Polarization in a Laser Diode

    Science.gov (United States)

    Bonatto, Cristian

    2018-04-01

    It is shown that a highly randomlike behavior of light polarization states in the output of a free-running laser diode, covering the whole Poincaré sphere, arises as a result from a fully deterministic nonlinear process, which is characterized by a hyperchaotic dynamics of two polarization modes nonlinearly coupled with a semiconductor medium, inside the optical cavity. A number of statistical distributions were found to describe the deterministic data of the low-dimensional nonlinear flow, such as lognormal distribution for the light intensity, Gaussian distributions for the electric field components and electron densities, Rice and Rayleigh distributions, and Weibull and negative exponential distributions, for the modulus and intensity of the orthogonal linear components of the electric field, respectively. The presented results could be relevant for the generation of single units of compact light source devices to be used in low-dimensional optical hyperchaos-based applications.

  18. Dynamics of cell polarity in tissue morphogenesis: a comparative view from Drosophila and Ciona [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Michael T. Veeman

    2016-06-01

    Full Text Available Tissues in developing embryos exhibit complex and dynamic rearrangements that shape forming organs, limbs, and body axes. Directed migration, mediolateral intercalation, lumen formation, and other rearrangements influence the topology and topography of developing tissues. These collective cell behaviors are distinct phenomena but all involve the fine-grained control of cell polarity. Here we review recent findings in the dynamics of polarized cell behavior in both the Drosophila ovarian border cells and the Ciona notochord. These studies reveal the remarkable reorganization of cell polarity during organ formation and underscore conserved mechanisms of developmental cell polarity including the Par/atypical protein kinase C (aPKC and planar cell polarity pathways. These two very different model systems demonstrate important commonalities but also key differences in how cell polarity is controlled in tissue morphogenesis. Together, these systems raise important, broader questions on how the developmental control of cell polarity contributes to morphogenesis of diverse tissues across the metazoa.

  19. Dynamics of actin cables in polarized growth of the filamentous fungus Aspergillus nidulans

    Directory of Open Access Journals (Sweden)

    Anna eBergs

    2016-05-01

    Full Text Available Highly polarized growth of filamentous fungi requires a continuous supply of proteins and lipids to the hyphal tip. This transport is managed by vesicle trafficking via the actin and microtubule cytoskeletons and their associated motor proteins. Particularly, actin cables originating from the hyphal tip are essential for hyphal growth. Although specific marker proteins to visualize actin cables have been developed in filamentous fungi, the exact organization and dynamics of actin cables has remained elusive. Here we visualized actin cables using tropomyosin (TpmA and Lifeact fused to fluorescent proteins in Aspergillus nidulans and studied the dynamics and regulation. GFP tagged TpmA visualized dynamic actin cables formed from the hyphal tip with cycles of elongation and shrinkage. The elongation and shrinkage rates of actin cables were similar and approximately 0.6 μm/s. Comparison of actin markers revealed that high concentrations of Lifeact reduced actin dynamics. Simultaneous visualization of actin cables and microtubules suggests temporally and spatially coordinated polymerization and depolymerization between the two cytoskeletons. Our results provide new insights into the molecular mechanism of ordered polarized growth regulated by actin cables and microtubules.

  20. Study into the mechanisms of hydrogen contamination of niobium as a material for superconducting radiofrequency cavities. Molecular dynamics studies for simulation of the hydrogen diffusion processes

    International Nuclear Information System (INIS)

    Roux, B.

    1993-01-01

    Superconducting radiofrequency cavities were chosen for most of the future particle accelerators. In the case of pure niobium cavities, several laboratories have observed degradation of superconducting properties related to the conditions of the cooling down process. This effect seems to stem from hydrogen contamination which occurs during surface treatments. With the aim to study the influence of different surface treatments on the hydrogen contamination depth concentration profiling of the near surface region (the first 200 nm) was first carried out by the classical ERDA technique with 30 nm depth resolution. In order to better localize hydrogen, the initial particle selecting device (Teflon foil) was replaced by an electromagnetic (ExB) filter improving then the depth resolution by a factor three. This study reveals an hydrogen segregation at the niobium surface. Such a result is in contradiction with the relative high experimental value of the hydrogen diffusion coefficient given by the literature. To understand the trapping mechanism of hydrogen, a simulation by molecular dynamics of this impurity diffusion process was performed. This approach requires the knowledge of the interatomic potential. The potential parameters were fitted with static and dynamic tests. Nb-Nb interaction is based on many body potential. Nb-H is represented by two body potential. The Arrhenius diagram of the diffusion coefficient achieved by dynamic for a single crystal provides too small activation energy in comparison with experimental results. However, in presence of defects, a simulation proves a large increase of these values. It is only around 1000 K that the diffusion of hydrogen is not altered by defects. This conclusion confirms the experimental results concerning a good characteristic of superconducting cavities after thermal treatments. (orig.)

  1. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    International Nuclear Information System (INIS)

    Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

    2014-01-01

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

  2. Idealized numerical modeling of polar mesocyclones dynamics diagnosed by energy budget

    Science.gov (United States)

    Sergeev, Dennis; Stepanenko, Victor

    2014-05-01

    Polar mesocyclones (MC) refer to a wide class of mesoscale vortices occuring poleward of the main polar front [1]. Their subtype - polar low - is commonly known for its intensity, that can result in windstorm damage of infrastructure in high latitudes. The observational data sparsity and the small size of polar MCs are major limitations for the clear understanding and numerical prediction of the evolution of these objects. The origin of polar MCs is still a matter of uncertainty, though the recent numerical investigations have exposed a strong dependence of the polar mesocyclone development upon the magnitude of baroclinicity and upon the water vapor concentration in the atmosphere. However, most of the previous studies focused on the individual polar low (the so-called case studies), with too many factors affecting it simultaneously and none of them being dominant in polar MC generation. This study focuses on the early stages of polar MC development within an idealized numerical experiments with mesoscale atmospheric model, where it is possible to look deeper into each single physical process. Our aim is to explain the role of such mechanisms as baroclinic instability or diabatic heating by comparing their contribution to the structure and dynamics of the vortex. The baroclinic instability, as reported by many researchers [2], can be a crucial factor in a MC's life cycle, especially in polar regions. Besides the baroclinic instability several diabatic processes can contribute to the energy generation that fuels a polar mesocyclone. One of the key energy sources in polar regions is surface heat fluxes. The other is the moisture content in the atmosphere that can affect the development of the disturbance by altering the latent heat release. To evaluate the relative importance of the diabatic and baroclinic energy sources for the development of the polar mesocyclone we apply energy diagnostics. In other words, we examine the rate of change of the kinetic energy (that

  3. Lagrangian dynamics of spinning particles and polarized media in general relativity

    International Nuclear Information System (INIS)

    Bailey, Ian.

    1980-01-01

    The dynamic laws governing spinning multipole test particles and polarized media with internal spin are derived from both variational principles and the multipole formalism of extended bodies. The general form of the Lagrangian equations of motion is derived for a spinning multipole particle in given external fields. The author then considers the dynamics of a continuous medium with internal spin and multipole structure. From a four-dimensional action integral the field equations relating to fields generated by the medium to its bulk properties are derived, together with the balance laws expressing conservation of total four-momentum and spin. A natural splitting of the total energy-momentum tensor into matter and field parts is adopted that leads to a generalized Minkowski electromagnetic energy tensor. In both the electromagnetic and the gravitational field equations the source terms contain polarization contributions. It is shown that the multipole formalism may be used to formulate the same equations of motion, balance laws and decomposition of total energy-momentum as those resulting from variational principles

  4. Frozen Acrylamide Gels as Dynamic Nuclear Polarization Matrices.

    KAUST Repository

    Viger-Gravel, Jasmine; Berruyer, Pierrick; Gajan, David; Basset, Jean-Marie; Lesage, Anne; Tordo, Paul; Ouari, Olivier; Emsley, Lyndon

    2017-01-01

    We show that aqueous acrylamide gels can be used to provide dynamic nuclear polarization (DNP) NMR signal enhancements of around 200 at 9.4 T and 100 K. The enhancements are shown to increase with cross linker concentration and low concentrations of the AMUPol biradical. We show that this DNP matrix can be used in situations where conventional incipient wetness methods fail, such as to obtain DNP surface enhanced NMR spectra from inorganic nanoparticles. In particular, we obtain 113Cd spectra from CdTe-COOH NPs in minutes. The spectra clearly indicate a highly-disordered cadmium rich surface.

  5. Frozen Acrylamide Gels as Dynamic Nuclear Polarization Matrices.

    KAUST Repository

    Viger-Gravel, Jasmine

    2017-05-24

    We show that aqueous acrylamide gels can be used to provide dynamic nuclear polarization (DNP) NMR signal enhancements of around 200 at 9.4 T and 100 K. The enhancements are shown to increase with cross linker concentration and low concentrations of the AMUPol biradical. We show that this DNP matrix can be used in situations where conventional incipient wetness methods fail, such as to obtain DNP surface enhanced NMR spectra from inorganic nanoparticles. In particular, we obtain 113Cd spectra from CdTe-COOH NPs in minutes. The spectra clearly indicate a highly-disordered cadmium rich surface.

  6. Energy conversion evolution at lunar polar sites

    Indian Academy of Sciences (India)

    robotic and human surface bases. Sunlight is nearly ... orientation and precession of its spin axis rela- tive to its orbit ... atoms, most likely hydrogen, that many people immediately .... to find out the real meaning of the excess polar hydrogen.

  7. Tungsten behaviour under anodic polarization

    International Nuclear Information System (INIS)

    Vas'ko, A.T.; Patsyuk, F.N.

    1980-01-01

    Electrochemical investigations have been carried out to identify the state of elements of the tungsten galvanic coating. Active zones on anode polarization curves in the hydrogen region of galvanic tungsten are established. The difference in the behaviour of monocrystal and galvanic tungsten electrodes is shown to be connected with the oxidation of hydrogen in the galvanic sediment

  8. Observation of strongly forbidden solid effect dynamic nuclear polarization transitions via electron-electron double resonance detected NMR

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Albert A.; Corzilius, Björn; Haze, Olesya; Swager, Timothy M.; Griffin, Robert G., E-mail: rgg@mit.edu [Department of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2013-12-07

    We present electron paramagnetic resonance experiments for which solid effect dynamic nuclear polarization transitions were observed indirectly via polarization loss on the electron. This use of indirect observation allows characterization of the dynamic nuclear polarization (DNP) process close to the electron. Frequency profiles of the electron-detected solid effect obtained using trityl radical showed intense saturation of the electron at the usual solid effect condition, which involves a single electron and nucleus. However, higher order solid effect transitions involving two, three, or four nuclei were also observed with surprising intensity, although these transitions did not lead to bulk nuclear polarization—suggesting that higher order transitions are important primarily in the transfer of polarization to nuclei nearby the electron. Similar results were obtained for the SA-BDPA radical where strong electron-nuclear couplings produced splittings in the spectrum of the indirectly observed solid effect conditions. Observation of high order solid effect transitions supports recent studies of the solid effect, and suggests that a multi-spin solid effect mechanism may play a major role in polarization transfer via DNP.

  9. Ferroelectric Polarization Switching Dynamics and Domain Growth of Triglycine Sulfate and Imidazolium Perchlorate

    KAUST Repository

    Ma, He

    2016-04-10

    The weak bond energy and large anisotropic domain wall energy induce many special characteristics of the domain nucleation, growth, and polarization switch in triglycine sulfate (TGS) and imidazolium perchlorate (IM), two typical molecular ferroelectrics. Their domain nucleation and polarization switch are rather slower than those of conventional oxide ferroelectrics, which may be due to the weaker bond energy of hydrogen bond or van der Waals bond than that of ionic bond. These chemical bonds dominate the elastic energy, with the latter being an important component of domain wall energy and playing an important role in domain nucleation and domain growth. The ratio of anisotropic domain wall energy to Gibbs free energy is large in TGS and IM, which allows a favorable domain shape and a special domain evolution under a certain electric field. Therefore, this study not only sheds light on the physical nature but also indicates the application direction for molecular ferroelectrics. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  10. Conformity, Anticonformity and Polarization of Opinions: Insights from a Mathematical Model of Opinion Dynamics

    Directory of Open Access Journals (Sweden)

    Tyll Krueger

    2017-07-01

    Full Text Available Understanding and quantifying polarization in social systems is important because of many reasons. It could for instance help to avoid segregation and conflicts in the society or to control polarized debates and predict their outcomes. In this paper, we present a version of the q-voter model of opinion dynamics with two types of responses to social influence: conformity (like in the original q-voter model and anticonformity. We put the model on a social network with the double-clique topology in order to check how the interplay between those responses impacts the opinion dynamics in a population divided into two antagonistic segments. The model is analyzed analytically, numerically and by means of Monte Carlo simulations. Our results show that the system undergoes two bifurcations as the number of cross-links between cliques changes. Below the first critical point, consensus in the entire system is possible. Thus, two antagonistic cliques may share the same opinion only if they are loosely connected. Above that point, the system ends up in a polarized state.

  11. Plasma polarization spectroscopy

    International Nuclear Information System (INIS)

    Iwamae, Atsushi; Horimoto, Yasuhiro; Fujimoto, Takashi; Hasegawa, Noboru; Sukegawa, Kouta; Kawachi, Tetsuya

    2005-01-01

    The electron velocity distribution function (EVDF) in plasma can be anisotropic in laser-produced plasmas. We have developed a new technique to evaluate the polarization degree of the emission lines in the extreme vacuum ultra violet wavelength region. The polarization of the emission lines and the continuums from the lithium-like nitrogen and from helium- and hydrogen-like carbon in recombining plasma is evaluated. Particle simulation in the velocity space gives the time scale for relaxation of anisotropic EVDFs. (author)

  12. Spin filtering neutrons with a proton target dynamically polarized using photo-excited triplet states

    International Nuclear Information System (INIS)

    Haag, M.; Brandt, B. van den; Eichhorn, T.R.; Hautle, P.; Wenckebach, W.Th.

    2012-01-01

    In a test of principle a neutron spin filter has been built, which is based on dynamic nuclear polarization (DNP) using photo-excited triplet states. This DNP method has advantages over classical concepts as the requirements for cryogenic equipment and magnets are much relaxed: the spin filter is operated in a field of 0.3 T at a temperature of about 100 K and has performed reliably over periods of several weeks. The neutron beam was also used to analyze the polarization of the target employed as a spin filter. We obtained an independent measurement of the proton spin polarization of ∼0.13 in good agreement with the value determined with NMR. Moreover, the neutron beam was used to measure the proton spin polarization as a function of position in the naphthalene sample. The polarization was found to be homogeneous, even at low laser power, in contradiction to existing models describing the photo-excitation process.

  13. Molecular dynamics simulation of chemical sputtering of hydrogen atom on layer structured graphite

    International Nuclear Information System (INIS)

    Ito, A.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

    2008-10-01

    Chemical sputtering of hydrogen atom on graphite was simulated using molecular dynamics. Especially, the layer structure of the graphite was maintained by interlayer intermolecular interaction. Three kinds of graphite surfaces, flat (0 0 0 1) surface, armchair (1 1 2-bar 0) surface and zigzag (1 0 1-bar 0) surface, are dealt with as targets of hydrogen atom bombardment. In the case of the flat surface, graphene layers were peeled off one by one and yielded molecules had chain structures. On the other hand, C 2 H 2 and H 2 are dominant yielded molecules on the armchair and zigzag surfaces, respectively. In addition, the interaction of a single hydrogen isotope on a single graphene is investigated. Adsorption, reflection and penetration rates are obtained as functions of incident energy and explain hydrogen retention on layered graphite. (author)

  14. Tunable 13C/1H dual channel matching circuit for dynamic nuclear polarization system with cross-polarization

    DEFF Research Database (Denmark)

    Rybalko, Oleksandr; Bowen, Sean; Zhurbenko, Vitaliy

    2016-01-01

    In this paper we report initial results of design and practical implementation of tuning and matching circuit to estimate a performance of Dynamic Nuclear Polarization (DNP) at a magnetic field of 6.7 T. It is shown that developed circuit for signal observation is compact, easy to make and provides....... Measurement results with a tuning and matching circuit prototype are presented including obtained spectra (13C and 1H) and estimation of the signal-to-noise ratio....

  15. MRI of Heterogeneous Hydrogenation Reactions Using Parahydrogen Polarization

    Energy Technology Data Exchange (ETDEWEB)

    Burt, Scott Russell [Univ. of California, Berkeley, CA (United States)

    2008-01-01

    The power of magnetic resonance imaging (MRI) is its ability to image the internal structure of optically opaque samples and provide detailed maps of a variety of important parameters, such as density, diffusion, velocity and temperature. However, one of the fundamental limitations of this technique is its inherent low sensitivity. For example, the low signal to noise ratio (SNR) is particularly problematic for imaging gases in porous materials due to the low density of the gas and the large volume occluded by the porous material. This is unfortunate, as many industrially relevant chemical reactions take place at gas-surface interfaces in porous media, such as packed catalyst beds. Because of this severe SNR problem, many techniques have been developed to directly increase the signal strength. These techniques work by manipulating the nuclear spin populations to produce polarized} (i.e., non-equilibrium) states with resulting signal strengths that are orders of magnitude larger than those available at thermal equilibrium. This dissertation is concerned with an extension of a polarization technique based on the properties of parahydrogen. Specifically, I report on the novel use of heterogeneous catalysis to produce parahydrogen induced polarization and applications of this new technique to gas phase MRI and the characterization of micro-reactors. First, I provide an overview of nuclear magnetic resonance (NMR) and how parahydrogen is used to improve the SNR of the NMR signal. I then present experimental results demonstrating that it is possible to use heterogeneous catalysis to produce parahydrogen-induced polarization. These results are extended to imaging void spaces using a parahydrogen polarized gas. In the second half of this dissertation, I demonstrate the use of parahydrogen-polarized gas-phase MRI for characterizing catalytic microreactors. Specifically, I show how the improved SNR allows one to map parameters important for characterizing the heat and mass

  16. Dynamic optimization and robust explicit model predictive control of hydrogen storage tank

    KAUST Repository

    Panos, C.

    2010-09-01

    We present a general framework for the optimal design and control of a metal-hydride bed under hydrogen desorption operation. The framework features: (i) a detailed two-dimension dynamic process model, (ii) a design and operational dynamic optimization step, and (iii) an explicit/multi-parametric model predictive controller design step. For the controller design, a reduced order approximate model is obtained, based on which nominal and robust multi-parametric controllers are designed. © 2010 Elsevier Ltd.

  17. Dynamic optimization and robust explicit model predictive control of hydrogen storage tank

    KAUST Repository

    Panos, C.; Kouramas, K.I.; Georgiadis, M.C.; Pistikopoulos, E.N.

    2010-01-01

    We present a general framework for the optimal design and control of a metal-hydride bed under hydrogen desorption operation. The framework features: (i) a detailed two-dimension dynamic process model, (ii) a design and operational dynamic optimization step, and (iii) an explicit/multi-parametric model predictive controller design step. For the controller design, a reduced order approximate model is obtained, based on which nominal and robust multi-parametric controllers are designed. © 2010 Elsevier Ltd.

  18. Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Grigorev, Petr, E-mail: grigorievpit@gmail.com [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol, 2400 (Belgium); Ghent University, Applied Physics EA17 FUSION-DC, St.Pietersnieuwstraat, 41 B4, B-9000, Gent (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnologies, and Telecommunications, Peter the Great St.Petersburg Polytechnic University, St. Petersburg (Russian Federation); Terentyev, Dmitry; Bonny, Giovanni [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol, 2400 (Belgium); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnologies, and Telecommunications, Peter the Great St.Petersburg Polytechnic University, St. Petersburg (Russian Federation); Oost, Guido van [Ghent University, Applied Physics EA17 FUSION-DC, St.Pietersnieuwstraat, 41 B4, B-9000, Gent (Belgium); Noterdaeme, Jean-Marie [Ghent University, Applied Physics EA17 FUSION-DC, St.Pietersnieuwstraat, 41 B4, B-9000, Gent (Belgium); Max-Planck-Institut für Plasmaphysik, Garching (Germany)

    2016-06-15

    Tungsten is a primary candidate material for plasma facing components in fusion reactors. Interaction of plasma components with the material is unavoidable and will lead to degradation of the performance and the lifetime of the in-vessel components. In order to gain better understanding the mechanisms driving the material degradation at atomic level, atomistic simulations are employed. In this work we study migration, stability and self-trapping properties of pure helium and mixed helium-hydrogen clusters in tungsten by means of molecular dynamics simulations. We test two versions of an embedded atom model interatomic potential by comparing it with ab initio data regarding the binding properties of He clusters. By analysing the trajectories of the clusters during molecular dynamics simulations at finite temperatures we obtain the diffusion parameters. The results show that the diffusivity of mixed clusters is significantly lower, than that of pure helium clusters. The latter suggest that the formation of mixed clusters during mixed hydrogen helium plasma exposure will affect the helium diffusivity in the material.

  19. Polarization Effects in Attosecond Photoelectron Spectroscopy

    DEFF Research Database (Denmark)

    Baggesen, Jan Conrad; Madsen, Lars Bojer

    2010-01-01

    following the field instead. We show that polarization effects may lead to an apparent temporal shift that needs to be properly accounted for in the analysis. The effect may be isolated and studied by angle-resolved photoelectron spectroscopy from oriented polar molecules. We also show that polarization...... effects will lead to an apparent temporal shift of 50 as between photoelectrons from a 2p and 1s state in atomic hydrogen....

  20. Moeller polarimetry with atomic hydrogen targets

    International Nuclear Information System (INIS)

    Chudakov, E.; Luppov, V.

    2005-01-01

    A novel proposal of using polarized atomic hydrogen gas, stored in an ultra-cold magnetic trap, as the target for electron beam polarimetry based on Moeller scattering is discussed. Such a target of practically 100% polarized electrons could provide a superb systematic accuracy of about 0.5% for beam polarization measurements. Feasibility studies for the CEBAF electron beam have been performed. (orig.)

  1. Dynamic simulation of pure hydrogen production via ethanol steam reforming in a catalytic membrane reactor

    International Nuclear Information System (INIS)

    Hedayati, Ali; Le Corre, Olivier; Lacarrière, Bruno; Llorca, Jordi

    2016-01-01

    Ethanol steam reforming (ESR) was performed over Pd-Rh/CeO 2 catalyst in a catalytic membrane reactor (CMR) as a reformer unit for production of fuel cell grade pure hydrogen. Experiments were performed at 923 K, 6–10 bar, and fuel flow rates of 50–200 μl/min using a mixture of ethanol and distilled water with steam to carbon ratio of 3. A static model for the catalytic zone was derived from the Arrhenius law to calculate the total molar production rates of ESR products, i.e. CO, CO 2 , CH 4 , H 2 , and H 2 O in the catalytic zone of the CMR (coefficient of determination R 2  = 0.993). The pure hydrogen production rate at steady state conditions was modeled by means of a static model based on the Sieverts' law. Finally, a dynamic model was developed under ideal gas law assumptions to simulate the dynamics of pure hydrogen production rate in the case of the fuel flow rate or the operating pressure set point adjustment (transient state) at isothermal conditions. The simulation of fuel flow rate change dynamics was more essential compared to the pressure change one, as the system responded much faster to such an adjustment. The results of the dynamic simulation fitted very well to the experimental values at P = 7–10 bar, which proved the robustness of the simulation based on the Sieverts' law. The simulation presented in this work is similar to the hydrogen flow rate adjustments needed to set the electrical load of a fuel cell, when fed online by the pure hydrogen generating reformer studied. - Highlights: • Ethanol steam reforming (ESR) experiments were performed in a Pd-Ag membrane reactor. • The model of the catalytic zone of the reactor was derived from the Arrhenius law. • The permeation zone (membrane) was modeled based on the Sieverts' law. • The Sieverts' law model showed good results for the range of P = 7–10 bar. • Pressure and fuel flow rate adjustments were considered for dynamic simulation.

  2. High-field Overhauser dynamic nuclear polarization in silicon below the metal-insulator transition.

    Science.gov (United States)

    Dementyev, Anatoly E; Cory, David G; Ramanathan, Chandrasekhar

    2011-04-21

    Single crystal silicon is an excellent system to explore dynamic nuclear polarization (DNP), as it exhibits a continuum of properties from metallic to insulating as a function of doping concentration and temperature. At low doping concentrations DNP has been observed to occur via the solid effect, while at very high-doping concentrations an Overhauser mechanism is responsible. Here we report the hyperpolarization of (29)Si in n-doped silicon crystals, with doping concentrations in the range of (1-3) × 10(17) cm(-3). In this regime exchange interactions between donors become extremely important. The sign of the enhancement in our experiments and its frequency dependence suggest that the (29)Si spins are directly polarized by donor electrons via an Overhauser mechanism within exchange-coupled donor clusters. The exchange interaction between donors only needs to be larger than the silicon hyperfine interaction (typically much smaller than the donor hyperfine coupling) to enable this Overhauser mechanism. Nuclear polarization enhancement is observed for a range of donor clusters in which the exchange energy is comparable to the donor hyperfine interaction. The DNP dynamics are characterized by a single exponential time constant that depends on the microwave power, indicating that the Overhauser mechanism is a rate-limiting step. Since only about 2% of the silicon nuclei are located within 1 Bohr radius of the donor electron, nuclear spin diffusion is important in transferring the polarization to all the spins. However, the spin-diffusion time is much shorter than the Overhauser time due to the relatively weak silicon hyperfine coupling strength. In a 2.35 T magnetic field at 1.1 K, we observed a DNP enhancement of 244 ± 84 resulting in a silicon polarization of 10.4 ± 3.4% following 2 h of microwave irradiation.

  3. Hydrogen dynamics in the low temperature phase of LiBH{sub 4} probed by quasielastic neutron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Remhof, Arndt, E-mail: arndt.remhof@empa.ch [Empa, Swiss Federal Institute for Materials Science and Technology, Hydrogen and Energy, CH-8600 Dübendorf (Switzerland); Züttel, Andreas [Empa, Swiss Federal Institute for Materials Science and Technology, Hydrogen and Energy, CH-8600 Dübendorf (Switzerland); Ramirez-Cuesta, Timmy; García-Sakai, Victoria [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); Frick, Bernhard [Institut Laue-Langevin, F-38002 Grenoble (France)

    2013-12-12

    Highlights: • Inelastic fixed window sans offer new possibilities in neutron backscattering spectrometers. • Two different kind of reorientational motion were identified in the low temperature phase of LiBH{sub 4}. • Thermally activated jump rotation. - Abstract: LiBH{sub 4} contains 18.5 wt% hydrogen and undergoes a structural phase transition (orthorhombic → hexagonal) at 381 K which is associated with a large increase in hydrogen and lithium solid-state mobility. We investigated the hydrogen dynamics in the low temperature phase of LiBH{sub 4} by quasielastic neutron scattering, including a new kind of inelastic fixed window scan (IFWS). In the temperature range from 175 to 380 K the H-dynamics is dominated by thermally activated rotational jumps of the [BH{sub 4}]{sup −} anion around the c3 axis with an activation energy of about 162 meV. In agreement with earlier NMR data, a second type of thermally activated motion with an activation energy of about 232 meV could be identified using the IFWS. The present study of hydrogen dynamics in LiBH{sub 4} illustrates the feasibility of using IFWS on neutron backscattering spectrometers as a probe of localised motion.

  4. Role of the reaction intermediates in determining PHIP (parahydrogen induced polarization) effect in the hydrogenation of acetylene dicarboxylic acid with the complex [Rh (dppb)]+ (dppb: 1,4-bis(diphenylphosphino)butane)

    International Nuclear Information System (INIS)

    Reineri, F.; Aime, S.; Gobetto, R.; Nervi, C.

    2014-01-01

    This study deals with the parahydrogenation of the symmetric substrate acetylene dicarboxylic acid catalyzed by a Rh(I) complex bearing the chelating diphosphine dppb (1,4-bis(diphenylphosphino)butane). The two magnetically equivalent protons of the product yield a hyperpolarized emission signal in the 1 H-NMR spectrum. Their polarization intensity varies upon changing the reaction solvent from methanol to acetone. A detailed analysis of the hydrogenation pathway is carried out by means of density functional theory calculations to assess the structure of hydrogenation intermediates and their stability in the two solvents. The observed polarization effects have been accounted on the basis of the obtained structures. Insights into the lifetime of a short-lived reaction intermediate are also obtained

  5. Hydrogen exchange

    DEFF Research Database (Denmark)

    Jensen, Pernille Foged; Rand, Kasper Dyrberg

    2016-01-01

    Hydrogen exchange (HX) monitored by mass spectrometry (MS) is a powerful analytical method for investigation of protein conformation and dynamics. HX-MS monitors isotopic exchange of hydrogen in protein backbone amides and thus serves as a sensitive method for probing protein conformation...... and dynamics along the entire protein backbone. This chapter describes the exchange of backbone amide hydrogen which is highly quenchable as it is strongly dependent on the pH and temperature. The HX rates of backbone amide hydrogen are sensitive and very useful probes of protein conformation......, as they are distributed along the polypeptide backbone and form the fundamental hydrogen-bonding networks of basic secondary structure. The effect of pressure on HX in unstructured polypeptides (poly-dl-lysine and oxidatively unfolded ribonuclease A) and native folded proteins (lysozyme and ribonuclease A) was evaluated...

  6. Dynamic cholesteric liquid crystal superstructures photoaligned by one-step polarization holography

    Science.gov (United States)

    Li, Sen-Sen; Shen, Yuan; Chang, Zhen-Ni; Li, Wen-Song; Xu, Yan-Chao; Fan, Xing-Yu; Chen, Lu-Jian

    2017-12-01

    A convenient approach to modulate the fingerprint textures of methyl red (MR) doped cholesteric liquid crystals by asymmetric photoalignment in the green-light waveband is presented, resulting in the generation of voltage-controllable helical superstructures. The interaction between the MR molecules and the incident light polarization determines the initial twisted planar geometry, providing a multivariant control over the stripe directions of fingerprint textures by applying a proper electric field. The key factors for precise manipulation of fingerprint stripes in a predictable and rewritable manner are analyzed theoretically and investigated experimentally, which involves the alignment asymmetry, the ratio of cell gap to natural pitch length, and the chirality of chiral dopant. Dynamic periodic fingerprint textures in shapes of dashed curve and dashed line are further demonstrated by utilizing a facile one-step polarization holography process using two beams with orthogonal circular and orthogonal linear polarizations, respectively. It is believed that the practical approach described in this study would enrich the research contents of self-assembled hierarchical superstructures using soft liquid crystal building blocks.

  7. Crystal structure and characterization of the novel NH+⋯N hydrogen bonded polar crystal [NH2(CH2)4NH][BF4

    Science.gov (United States)

    Wojtaś, M.; Gaģor, A.; Czupiński, O.; Medycki, W.; Jakubas, R.

    2012-03-01

    Dielectric properties and phase transitions of the piperazinium tetrafluoroborate ([NH2(CH2)4NH][BF4], abbreviated as PFB) crystal are related to the one-dimensional arrangement of the cations linked by the bistable NH+⋯N hydrogen bonds and molecular motions of the [BF4]- units. The crystal structure of [NH2(CH2)4NH][BF4] is monoclinic at room temperature with the polar space group Pn. The polar/acentric properties of the room temperature phase IV have been confirmed by the piezoelectric and pyroelectric measurements. DSC measurements show that the compound undergoes three first-order structural phase transitions: at 421/411 K (heating/cooling), at 386/372 K and at 364/349 K. 1H and 19F NMR measurements indicate the reorientational motions of [BF4]- anions and piperazinium(+) cations as well as the proton motion in the hydrogen-bonded chains of piperazine along the [001] direction. Over the phase I the isotropic reorientational motions or even self-diffusion of the cations and anions are expected. The conductivity measurements in the vicinity of the II-I PT indicate a superionic phase over the phase I.

  8. ImaEdge - a platform for quantitative analysis of the spatiotemporal dynamics of cortical proteins during cell polarization.

    Science.gov (United States)

    Zhang, Zhen; Lim, Yen Wei; Zhao, Peng; Kanchanawong, Pakorn; Motegi, Fumio

    2017-12-15

    Cell polarity involves the compartmentalization of the cell cortex. The establishment of cortical compartments arises from the spatial bias in the activity and concentration of cortical proteins. The mechanistic dissection of cell polarity requires the accurate detection of dynamic changes in cortical proteins, but the fluctuations of cell shape and the inhomogeneous distributions of cortical proteins greatly complicate the quantitative extraction of their global and local changes during cell polarization. To address these problems, we introduce an open-source software package, ImaEdge, which automates the segmentation of the cortex from time-lapse movies, and enables quantitative extraction of cortical protein intensities. We demonstrate that ImaEdge enables efficient and rigorous analysis of the dynamic evolution of cortical PAR proteins during Caenorhabditis elegans embryogenesis. It is also capable of accurate tracking of varying levels of transgene expression and discontinuous signals of the actomyosin cytoskeleton during multiple rounds of cell division. ImaEdge provides a unique resource for quantitative studies of cortical polarization, with the potential for application to many types of polarized cells.This article has an associated First Person interview with the first authors of the paper. © 2017. Published by The Company of Biologists Ltd.

  9. Study by optical spectroscopy of the interaction between a hydrogen multi-polar plasma and a gallium arsenide surface

    International Nuclear Information System (INIS)

    Ferdinand, Robin

    1990-01-01

    The objective of this research thesis has been to understand which are the involved species during the deoxidation-passivation stage of the processing of gallium arsenide platelets used in semiconductor industry. The author describes problems related to the presence of oxides, and highlights the benefit of using a hydrogen multi-polar plasma to softly remove surface oxides. The experimental set-up is notably characterised by the role of magnetic confinement and its influence on plasma. A theoretical model is then developed for a better understanding of chemical and physical-chemical reactions occurring in the hydrogen plasma. Based on the use of the Boltzmann equation, the model calculates the electron energy distribution function, and allows the follow-up of species present in the plasma with respect to available and accessible parameters (pressure, discharge current, discharge voltage). A spectroscopic study of the hydrogen plasma is then reported, and the numerical model is validated by interpreting line shapes of the hydrogen Balmer series. A second experimental approach, based on electrostatic probes, is implemented, and the Laframboise theory is applied to this technique and allows electronic and ionic densities, and electron temperature to be determined. Experimental and numerical results are compared. All this leads to the study of the interaction of plasma with a sample, with a first step of study of a mixture plasma containing 85 per cent of hydrogen and 15 per cent of arsine, in order to get a general knowledge of emissions related to the presence of AsH 3 . Finally, interaction studies are performed by using laser-induced fluorescence and conventional space-resolved optical spectroscopy

  10. The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion.

    Science.gov (United States)

    Mogo, César; Brandão, João

    2014-06-30

    READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. Copyright © 2014 Wiley Periodicals, Inc.

  11. A sensitive fluorescent probe for the polar solvation dynamics at protein-surfactant interfaces.

    Science.gov (United States)

    Singh, Priya; Choudhury, Susobhan; Singha, Subhankar; Jun, Yongwoong; Chakraborty, Sandipan; Sengupta, Jhimli; Das, Ranjan; Ahn, Kyo-Han; Pal, Samir Kumar

    2017-05-17

    Relaxation dynamics at the surface of biologically important macromolecules is important taking into account their functionality in molecular recognition. Over the years it has been shown that the solvation dynamics of a fluorescent probe at biomolecular surfaces and interfaces account for the relaxation dynamics of polar residues and associated water molecules. However, the sensitivity of the dynamics depends largely on the localization and exposure of the probe. For noncovalent fluorescent probes, localization at the region of interest in addition to surface exposure is an added challenge compared to the covalently attached probes at the biological interfaces. Here we have used a synthesized donor-acceptor type dipolar fluorophore, 6-acetyl-(2-((4-hydroxycyclohexyl)(methyl)amino)naphthalene) (ACYMAN), for the investigation of the solvation dynamics of a model protein-surfactant interface. A significant structural rearrangement of a model histone protein (H1) upon interaction with anionic surfactant sodium dodecyl sulphate (SDS) as revealed from the circular dichroism (CD) studies is nicely corroborated in the solvation dynamics of the probe at the interface. The polarization gated fluorescence anisotropy of the probe compared to that at the SDS micellar surface clearly reveals the localization of the probe at the protein-surfactant interface. We have also compared the sensitivity of ACYMAN with other solvation probes including coumarin 500 (C500) and 4-(dicyanomethylene)-2-methyl-6-(p-dimethylamino-styryl)-4H-pyran (DCM). In comparison to ACYMAN, both C500 and DCM fail to probe the interfacial solvation dynamics of a model protein-surfactant interface. While C500 is found to be delocalized from the protein-surfactant interface, DCM becomes destabilized upon the formation of the interface (protein-surfactant complex). The timescales obtained from this novel probe have also been compared with other femtosecond resolved studies and molecular dynamics simulations.

  12. Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces

    Science.gov (United States)

    English, Niall J.; Kavathekar, Ritwik S.; MacElroy, J. M. D.

    2012-12-01

    Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.

  13. Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface.

    Science.gov (United States)

    Vila Verde, Ana; Bolhuis, Peter G; Campen, R Kramer

    2012-08-09

    We use classical atomistic molecular dynamics simulations of two water models (SPC/E and TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations of OH groups belonging to water molecules at the air/water interface at 300 K: those OH groups that donate a hydrogen bond (called "bonded") and those that do not (called "free"). Free interfacial OH groups reorient in two distinct regimes: a fast regime from 0 to 1 ps and a slow regime thereafter. Qualitatively similar behavior was reported by others for free OH groups near extended hydrophobic surfaces. In contrast, the net reorientation of bonded OH groups occurs at a rate similar to that of bulk water. This similarity in reorientation rate results from compensation of two effects: decreasing frequency of hydrogen-bond breaking/formation (i.e., hydrogen-bond exchange) and faster rotation of intact hydrogen bonds. Both changes result from the decrease in density at the air/water interface relative to the bulk. Interestingly, because of the presence of capillary waves, the slowdown of hydrogen-bond exchange is significantly smaller than that reported for water near extended hydrophobic surfaces, but it is almost identical to that reported for water near small hydrophobic solutes. In this sense water at the air/water interface has characteristics of water of hydration of both small and extended hydrophobic solutes.

  14. Metastable hydrogen

    International Nuclear Information System (INIS)

    Dose, V.

    1982-01-01

    This paper deals with the basic physical properties of the metastable 2 2 sub(1/2) state of atomic hydrogen. Applications relying on its special properties, including measurement of the Lamb shift, production of spin-polarized protons and the measurement of molecular electric moments, are discussed. (author)

  15. Probing hydrogen bonding interactions and proton transfer in proteins

    Science.gov (United States)

    Nie, Beining

    Scope and method of study. Hydrogen bonding is a fundamental element in protein structure and function. Breaking a single hydrogen bond may impair the stability of a protein. It is therefore important to probe dynamic changes in hydrogen bonding interactions during protein folding and function. Time-resolved Fourier transform infrared spectroscopy is highly sensitive to hydrogen bonding interactions. However, it lacks quantitative correlation between the vibrational frequencies and the number, type, and strength of hydrogen bonding interactions of ionizable and polar residues. We employ quantum physics theory based ab initio calculations to study the effects of hydrogen bonding interactions on vibrational frequencies of Asp, Glu, and Tyr residues and to develop vibrational spectral markers for probing hydrogen bonding interactions using infrared spectroscopy. In addition, proton transfer process plays a crucial role in a wide range of energy transduction, signal transduction, and enzymatic reactions. We study the structural basis for proton transfer using photoactive yellow protein as an excellent model system. Molecular dynamics simulation is employed to investigate the structures of early intermediate states. Quantum theory based ab initio calculations are used to study the impact of hydrogen bond interactions on proton affinity and proton transfer. Findings and conclusions. Our extensive density function theory based calculations provide rich structural, spectral, and energetic information on hydrogen bonding properties of protonated side chain groups of Asp/Glu and Tyr. We developed vibrational spectral markers and 2D FTIR spectroscopy for structural characterization on the number and the type of hydrogen bonding interactions of the COOH group of Asp/Glu and neutral phenolic group of Tyr. These developments greatly enhance the power of time-resolved FTIR spectroscopy as a major experimental tool for structural characterization of functionally important

  16. Einstein-aether theory: dynamics of relativistic particles with spin or polarization in a Gödel-type universe

    Energy Technology Data Exchange (ETDEWEB)

    Balakin, Alexander B.; Popov, Vladimir A., E-mail: alexander.balakin@kpfu.ru, E-mail: vladipopov@mail.ru [Department of General Relativity and Gravitation, Institute of Physics, Kazan Federal University, Kremlevskaya str. 18, Kazan 420008 (Russian Federation)

    2017-04-01

    In the framework of the Einstein-aether theory we consider a cosmological model, which describes the evolution of the unit dynamic vector field with activated rotational degree of freedom. We discuss exact solutions of the Einstein-aether theory, for which the space-time is of the Gödel-type, the velocity four-vector of the aether motion is characterized by a non-vanishing vorticity, thus the rotational vectorial modes can be associated with the source of the universe rotation. The main goal of our paper is to study the motion of test relativistic particles with a vectorial internal degree of freedom (spin or polarization), which is coupled to the unit dynamic vector field. The particles are considered as the test ones in the given space-time background of the Gödel-type; the spin (polarization) coupling to the unit dynamic vector field is modeled using exact solutions of three types. The first exact solution describes the aether with arbitrary Jacobson's coupling constants; the second one relates to the case, when the Jacobson's constant responsible for the vorticity is vanishing; the third exact solution is obtained using three constraints for the coupling constants. The analysis of the exact expressions, which are obtained for the particle momentum and for the spin (polarization) four-vector components, shows that the interaction of the spin (polarization) with the unit vector field induces a rotation, which is additional to the geodesic precession of the spin (polarization) associated with the universe rotation as a whole.

  17. Dynamic nuclear polarization by frequency modulation of a tunable gyrotron of 260GHz.

    Science.gov (United States)

    Yoon, Dongyoung; Soundararajan, Murari; Cuanillon, Philippe; Braunmueller, Falk; Alberti, Stefano; Ansermet, Jean-Philippe

    2016-01-01

    An increase in Dynamic Nuclear Polarization (DNP) signal intensity is obtained with a tunable gyrotron producing frequency modulation around 260GHz at power levels less than 1W. The sweep rate of frequency modulation can reach 14kHz, and its amplitude is fixed at 50MHz. In water/glycerol glassy ice doped with 40mM TEMPOL, the relative increase in the DNP enhancement was obtained as a function of frequency-sweep rate for several temperatures. A 68 % increase was obtained at 15K, thus giving a DNP enhancement of about 80. By employing λ/4 and λ/8 polarizer mirrors, we transformed the polarization of the microwave beam from linear to circular, and achieved an increase in the enhancement by a factor of about 66% for a given power. Copyright © 2015 Elsevier Inc. All rights reserved.

  18. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie

    2016-01-01

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  19. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva

    2016-08-15

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  20. Dynamic nuclear-polarization studies of paramagnetic species in solution

    International Nuclear Information System (INIS)

    Glad, W.E.

    1982-07-01

    Dynamic Nuclear Polarization (DNP) was used to measure the electron spin lattice relaxation times, T 1 , of transition metal ions in aqueous solution. Saturation which is induced in the electron spin system is transferred to the solvent proton spins by dipole-dipole interactions. The change in the polarization of the proton spins is much larger than it is in the electron spins. The change in proton polarization is easily measured by proton Nuclear Magnetic Resonance (NMR). In one experimental arrangement the sample solution was continuously flowed through a microwave cavity to the NMR coil. The NMR was observed with a continuous wave NMR spectrometer. In a second arrangement the whole sample tube was moved from within the microwave cavity to the NMR coil in less than 40 ms by a blast of compressed air. The NMR was then observed with a pulse-Fourier-transform spectrometer. With the second arrangement a mean-square microwave magnetic field at the sample of more than 10 G 2 is obtainable with 14 W of microwave power. Measurements of DNP at 9 GHz were made on aqueous solutions of VO 2+ , Mn 2+ , Cr(CN) 6 3- , Cu 2+ and Cu(ethylenediamine) 2 (H 2 0) 2 2+ ions from 3 to 60 0 C. It was also possible to observe DNP on resolved proton resonances from mixed water-acetonitrile solutions of VO 2+ and Cr(CN) 6 3- ions

  1. Dynamic nuclear polarization and optimal control spatial-selective 13C MRI and MRS

    DEFF Research Database (Denmark)

    Vinding, Mads Sloth; Laustsen, Christoffer; Maximov, Ivan I.

    2013-01-01

    . This is achieved through the development of spatial-selective single-shot spiral-readout MRI and MRS experiments combined with dynamic nuclear polarization hyperpolarized [1-13C]pyruvate on a 4.7T pre-clinical MR scanner. The method stands out from related techniques by facilitating anatomic shaped region...

  2. Crystal structure and characterization of the novel NH+⋯N hydrogen bonded polar crystal [NH2(CH2)4NH][BF4

    International Nuclear Information System (INIS)

    Wojtaś, M.; Gagor, A.; Czupiński, O.; Medycki, W.; Jakubas, R.

    2012-01-01

    Dielectric properties and phase transitions of the piperazinium tetrafluoroborate ([NH 2 (CH 2 ) 4 NH][BF 4 ], abbreviated as PFB) crystal are related to the one-dimensional arrangement of the cations linked by the bistable NH + ⋯N hydrogen bonds and molecular motions of the [BF 4 ] − units. The crystal structure of [NH 2 (CH 2 ) 4 NH][BF 4 ] is monoclinic at room temperature with the polar space group Pn. The polar/acentric properties of the room temperature phase IV have been confirmed by the piezoelectric and pyroelectric measurements. DSC measurements show that the compound undergoes three first-order structural phase transitions: at 421/411 K (heating/cooling), at 386/372 K and at 364/349 K. 1 H and 19 F NMR measurements indicate the reorientational motions of [BF 4 ] − anions and piperazinium(+) cations as well as the proton motion in the hydrogen-bonded chains of piperazine along the [001] direction. Over the phase I the isotropic reorientational motions or even self-diffusion of the cations and anions are expected. The conductivity measurements in the vicinity of the II–I PT indicate a superionic phase over the phase I. - Graphical abstract: It must be emphasized that the titled compound represents the first organic–inorganic simple salt containing the single-protonated piperazinium cation which was studied by means of the wide variety of experimental techniques. A survey of Cambridge Structural Database (CSD version 5.32 (November 2010) and updates (May 2011)) for structure containing the piperazinium cations yields 248 compounds with the doubly protonated piperazinium(2+) cations and only eight compounds with the singly protonated piperazinium(+) cations. Among these structures only one is the hybrid organic–inorganic material. This is piperazinium nitrate characterized structurally. The crystal packing of [NH 2 (CH 2 ) 4 NH][BF 4 ], phase IV. The dashed lines stand for the hydrogen bonds. The hydrogen bonds to BF4 groups are not included for

  3. Hydrogen exchange kinetics in a membrane protein determined by 15N NMR spectroscopy: Use of the INEPT [insensitive nucleus enhancement by polarization transfer] experiment to follow individual amides in detergent-solubilized M13 coat protein

    International Nuclear Information System (INIS)

    Henry, G.D.; Sykes, B.D.

    1990-01-01

    The coat protein of the filamentous coliphage M13 is a 50-residue polypeptide which spans the inner membrane of the Escherichia coli host upon infection. Amide hydrogen exchange kinetics have been used to probe the structure and dynamics of M13 coat protein which has been solubilized in sodium dodecyl sulfate (SDS) micelles. In a previous 1 H nuclear magnetic resonance (NMR) study, multiple exponential analysis of the unresolved amide proton envelope revealed the existence of two slow kinetic sets containing a total of about 30 protons. The slower set (15-20 amides) originates from the hydrophobic membrane-spanning region and exchanges at least 10 5 -fold slower than the unstructured, non-H-bonded model polypeptide poly(DL-alanine). Herein the authors use 15 N NMR spectroscopy of biosynthetically labeled coat protein to follow individual, assigned, slowly exchanging amides in or near the hydrophobic segment. The INEPT (insensitive nucleus enhancement by polarization transfer) experiments can be used to transfer magnetization to the 15 N nucleus from a coupled proton; when 15 N-labeled protonated protein is dissolved in 2 H 2 O, the INEPT signal disappears with time as the amide protons are replaced by solvent deuterons. Amide hydrogen exchange is catalyzed by both H + and OH - ions. The time-dependent exchange-out experiment is suitable for slow exchange rates (k ex ). The INEPT experiment was also adapted to measure some of the more rapidly exchanging amides in the coat protein using either saturation transfer from water or exchange effects on the polarization transfer step itself. The results of all of these experiments are consistent with previous models of the coat protein in which a stable segment extends from the hydrophobic membrane-spanning region through to the C-terminus, whereas the N-terminal region is undergoing more extensive dynamic fluctuations

  4. Lid opening and conformational stability of T1 Lipase is mediated by increasing chain length polar solvents

    Directory of Open Access Journals (Sweden)

    Jonathan Maiangwa

    2017-05-01

    Full Text Available The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol and water mixture systems to a concentration of 50%. On the basis of the MD results, the structural deviations of the backbone atoms elucidated the dynamic effects of water/organic solvent mixtures on the equilibrium state of the protein simulations in decreasing solvent polarity. The results show that the solvent mixture gives rise to deviations in enzyme structure from the native one simulated in water. The drop in the flexibility in H2O, MtOH, EtOH and PrOH simulation mixtures shows that greater motions of residues were influenced in BtOH and PtOH simulation mixtures. Comparing the root mean square fluctuations value with the accessible solvent area (SASA for every residue showed an almost correspondingly high SASA value of residues to high flexibility and low SASA value to low flexibility. The study further revealed that the organic solvents influenced the formation of more hydrogen bonds in MtOH, EtOH and PrOH and thus, it is assumed that increased intraprotein hydrogen bonding is ultimately correlated to the stability of the protein. However, the solvent accessibility analysis showed that in all solvent systems, hydrophobic residues were exposed and polar residues tended to be buried away from the solvent. Distance variation of the tetrahedral intermediate packing of the active pocket was not conserved in organic solvent

  5. Accretion dynamics and polarized x-ray emission of magnetized neutron stars

    International Nuclear Information System (INIS)

    Arons, J.

    1991-01-01

    The basic ideas of accretion onto magnetized neutron stars are outlined. These are applied to a simple model of the structure of the plasma mound sitting at the magnetic poles of such as star, in which upward diffusion of photons is balanced by their downward advection. This steady flow model of the plasma's dynamical state is used to compute the emission of polarized X-rays from the optically thick, birefringent medium. The linear polarization of the continuum radiation emerging from the quasi-static mound is found to be as much as 40% at some rotation phases, but is insensitive to the geometry of the accretion flow. The role of the accretion shock, whose detailed polarimetric and spectral characteristics have yet to be calculated, is emphasized as the final determinant of the properties of the emerging X-rays. Some results describing the fully time dependent dynamics of the flow are also presented. In particular, steady flow onto a neutron star is shown to exhibit formation of ''photon bubbles,'' regions of greatly reduced plasma density filled with radiation which form and rise on millisecond time scales. The possible role of these complex structures in the flow for the formation of the emergent spectrum is briefly outlined

  6. Accretion dynamics and polarized X-ray emission of magnetized neutron stars

    Science.gov (United States)

    Arons, Jonathan

    1991-01-01

    The basic ideas of accretion onto magnetized neutron stars are outlined. These are applied to a simple model of the structure of the plasma mound sitting at the magnetic poles of such a star, in which upward diffusion of photons is balanced by their downward advection. This steady flow model of the plasma's dynamical state is used to compute the emission of polarized X-raysfrom the optically thick, birefringent medium. The linear polarization of the continuum radiation emerging from the quasi-static mound is found to be as much as 40 percent at some rotation phases, but is insensitive to the geometry of the accretion flow. The role of the accretion shock, whose detailed polarimetric and spectral characteristics have yet to be calculated, is emphasized as the final determinant of the properties of the emerging X-rays. Some results describing the fully time dependent dynamics of the flow are also presented. In particular, steady flow onto a neutron star is shown to exhibit formation of 'photon bubbles', regions of greatly reduced plasma density filled with radiation which form and rise on millisecond time scale. The possible role of these complex structures in the flow for the formation of the emergent spectrum is briefly outlined.

  7. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

    International Nuclear Information System (INIS)

    Smith, Kyle K. G.; Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

    2014-01-01

    The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm −3 ) and (T = 23.0 K, n = 24.61 nm −3 ), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm −1 . At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm −1 para-hydrogen provides a test case for improved approximations to quantum dynamics

  8. Polarization Dependent Dynamics of CO2 Trapped in AN Optical Centrifuge

    Science.gov (United States)

    Toro, Carlos; Echebiri, Geraldine; Liu, Qingnan; Mullin, Amy S.

    2012-06-01

    An optical centrifuge (Yuan {et al}. {PNAS} 2011, 108, 6872) has been employed to prepare carbon dioxide molecules in very high rotational states (``hot'' rotors, J ˜220) in order to investigate how collisions relax ensembles of molecules with an overall angular momentum that is spatially oriented. We have performed polarization-dependent high resolution transient IR absorption measurements to study the spatial dependence of the relaxation dynamics. Our results show that the net angular momentum of the initially centrifuged molecules persists for at least 10 gas kinetic collisions and that the translational energy distributions are dependent on the probe orientation and polarization. These studies indicate that the centrifuged molecules tend to maintain the orientation of their initial angular momentum for the first set of collisions and that relatively large changes in J are involved in the first collisions.

  9. Dynamics of Venus' Southern hemisphere and South Polar Vortex from VIRTIS data obtained during the Venus Expres Mission

    Science.gov (United States)

    Hueso, R.; Garate-Lopez, I.; Sanchez-Lavega, A.

    2011-12-01

    The VIRTIS instrument onboard Venus Express observes Venus in two channels (visible and infrared) obtaining spectra and multi-wavelength images of the planet. The images have been used to trace the motions of the atmosphere at different layers of clouds [1-3]. We review the VIRTIS cloud image data and wind results obtained by different groups [1-3] and we present new results concerning the morphology and evolution of the South Polar Vortex at the upper and lower cloud levels with data covering the first 900 days of the mission. We present wind measurements of the South hemisphere obtained by cloud tracking individual cloud features and higher-resolution wind results of the polar region covering the evolution of the South polar vortex. The later were obtained by an image correlation algorithm run under human supervision to validate the data. We present day-side data of the upper clouds obtained at 380 and 980 nm sensitive to altitudes of 66-70 km, night-side data in the near infrared at 1.74 microns of the lower cloud (45-50 km) and day and night-side data obtained in the thermal infrared (wavelengths of 3.8 and 5.1 microns) which covers the dynamical evolution of Venus South Polar vortex at the cloud tops (66-70 km). We explore the different dynamics associated to the varying morphology of the vortex, its dynamical structure at different altitudes, the variability of the global wind data of the southern hemisphere and the interrelation of the polar vortex dynamics with the wind dynamics at subpolar and mid-latitudes. Acknowledgements: Work funded by Spanish MICIIN AYA2009-10701 with FEDER support and Grupos Gobierno Vasco IT-464-07. References [1] A. Sánchez-Lavega et al., Geophys. Res. Lett. 35, L13204, (2008). [2] D. Luz et al., Science, 332, 577-580 (2011). [3] R. Hueso, et al., Icarus doi:10.1016/j.icarus.2011.04.020 (2011)

  10. Polar bear population dynamics in the southern Beaufort Sea during a period of sea ice decline.

    Science.gov (United States)

    Bromaghin, Jeffrey F; Mcdonald, Trent L; Stirling, Ian; Derocher, Andrew E; Richardson, Evan S; Regehr, Eric V; Douglas, David C; Durner, George M; Atwood, Todd; Amstrup, Steven C

    2015-04-01

    In the southern Beaufort Sea of the United States and Canada, prior investigations have linked declines in summer sea ice to reduced physical condition, growth, and survival of polar bears (Ursus maritimus). Combined with projections of population decline due to continued climate warming and the ensuing loss of sea ice habitat, those findings contributed to the 2008 decision to list the species as threatened under the U.S. Endangered Species Act. Here, we used mark-recapture models to investigate the population dynamics of polar bears in the southern Beaufort Sea from 2001 to 2010, years during which the spatial and temporal extent of summer sea ice generally declined. Low survival from 2004 through 2006 led to a 25-50% decline in abundance. We hypothesize that low survival during this period resulted from (1) unfavorable ice conditions that limited access to prey during multiple seasons; and possibly, (2) low prey abundance. For reasons that are not clear, survival of adults and cubs began to improve in 2007 and abundance was comparatively stable from 2008 to 2010, with ~900 bears in 2010 (90% CI 606-1212). However, survival of subadult bears declined throughout the entire period. Reduced spatial and temporal availability of sea ice is expected to increasingly force population dynamics of polar bears as the climate continues to warm. However, in the short term, our findings suggest that factors other than sea ice can influence survival. A refined understanding of the ecological mechanisms underlying polar bear population dynamics is necessary to improve projections of their future status and facilitate development of management strategies.

  11. Fluorescence Decay Dynamics of Ethidium Bromide in Polymers

    International Nuclear Information System (INIS)

    Jee, Ah Young; Min Yung

    2010-01-01

    The fluorescence lifetimes of EB in five polymers covering LDPE, HDPE, PC, PS, and PAA were measured by picosecond time-correlated single photon counting. The lifetime change of EB has been previously described by hydrogen bonding ability. In this work, we have observed that the lifetime of EB depends strongly on the Young's modulus of medium. Thus, it is possible that the fluorescence decay dynamics of EB could be influenced by medium rigidity rather than hydrogen bonding ability in polymer. The medium influence on the fluorescence decay dynamics of ethidium bromide (EB) has been investigated in various environments. For example, Ohmstead and Kearns related the fluorescence lifetime of EB to the excited-state proton transfer process. In addition, they reported that the solvent viscosity plays a minor role in the excited state decay process of EB. Chirico et al. measured the fluorescence decay of EB as 1.7 ns in water and 6.5 ns in ethanol and concluded that hydrogen bonding ability is a key factor for the nonradiative relaxation. Pal et al. measured the fluorescence decay time of EB in acetone, acetonitrile, and their mixtures. They observed that the fluorescence decay processes were independent on the solvent polarity. These results show that the EB lifetime does not depend much on polarity or viscosity, but is mainly influenced by hydrogen bonding. Overall, EB is one of most widely used dyes for probing DNA. When EB is intercalated into the helical structure of DNA, a large increase in the fluorescence lifetime has been observed in comparison with water environment, and the fluorescence enhancement was attributed to the blocking of the excited-state proton transfer

  12. Dynamic polarization by coulomb excitation in the closed formalism for heavy ion scattering

    International Nuclear Information System (INIS)

    Frahn, W.E.; Hill, T.F.

    1978-01-01

    We present a closed-form treatment of the effects of dynamic polarization by Coulomb excitation on the elastic scattering of deformed heavy ions. We assume that this interaction can be represented by an absorptive polarization potential. The relatively long range of this potential entails a relatively slow variation of the associated reflection function in l-space. This feature leads to a simple generalization of the closed formula derived previously for the elastic scattering amplitude of spherical heavy nuclei. We use both the polarization potential of Love et al. and the recent improved potential of Baltz et al. to derive explicit expressions for the associated reflection functions in a Coulomb-distorted eikonal approximation. As an example we analyze the elastic scattering of 90-MeV 18 O ions by 184 W and show that both results give a quantitative description of the data. (orig.) [de

  13. Laser-driven polarized H/D sources and targets

    International Nuclear Information System (INIS)

    Clasie, B.; Crawford, C.; Dutta, D.; Gao, H.; Seely, J.; Xu, W.

    2005-01-01

    Traditionally, Atomic Beam Sources are used to produce targets of nuclear polarized hydrogen (H) or deuterium (D) for experiments using storage rings. Laser-Driven Sources (LDSs) offer a factor of 20-30 gain in the target thickness (however, with lower polarization) and may produce a higher overall figure of merit. The LDS is based on the technique of spin-exchange optical pumping where alkali vapor is polarized by absorbing circularly polarized laser photons. The H or D atoms are nuclear-polarized through spin-exchange collisions with the polarized alkali vapor and through subsequent hyperfine interactions during frequent H-H or D-D collisions

  14. Fragmentation dynamics of molecular hydrogen in strong ultrashort laser pulses

    International Nuclear Information System (INIS)

    Rudenko, A; Feuerstein, B; Zrost, K; Jesus, V L B de; Ergler, T; Dimopoulou, C; Schroeter, C D; Moshammer, R; Ullrich, J

    2005-01-01

    We present the results of a systematic experimental study of dissociation and Coulomb explosion of molecular hydrogen induced by intense ultrashort (7-25 fs) laser pulses. Using coincident recoil-ion momentum spectroscopy we can distinguish the contributions from dissociation and double ionization even if they result in the same kinetic energies of the fragments. The dynamics of all fragmentation channels drastically depends on the pulse duration, and for 7 fs pulses becomes extremely sensitive to the pulse shape

  15. LabVIEW-based control software for para-hydrogen induced polarization instrumentation.

    Science.gov (United States)

    Agraz, Jose; Grunfeld, Alexander; Li, Debiao; Cunningham, Karl; Willey, Cindy; Pozos, Robert; Wagner, Shawn

    2014-04-01

    The elucidation of cell metabolic mechanisms is the modern underpinning of the diagnosis, treatment, and in some cases the prevention of disease. Para-Hydrogen induced polarization (PHIP) enhances magnetic resonance imaging (MRI) signals over 10,000 fold, allowing for the MRI of cell metabolic mechanisms. This signal enhancement is the result of hyperpolarizing endogenous substances used as contrast agents during imaging. PHIP instrumentation hyperpolarizes Carbon-13 ((13)C) based substances using a process requiring control of a number of factors: chemical reaction timing, gas flow, monitoring of a static magnetic field (Bo), radio frequency (RF) irradiation timing, reaction temperature, and gas pressures. Current PHIP instruments manually control the hyperpolarization process resulting in the lack of the precise control of factors listed above, resulting in non-reproducible results. We discuss the design and implementation of a LabVIEW based computer program that automatically and precisely controls the delivery and manipulation of gases and samples, monitoring gas pressures, environmental temperature, and RF sample irradiation. We show that the automated control over the hyperpolarization process results in the hyperpolarization of hydroxyethylpropionate. The implementation of this software provides the fast prototyping of PHIP instrumentation for the evaluation of a myriad of (13)C based endogenous contrast agents used in molecular imaging.

  16. LabVIEW-based control software for para-hydrogen induced polarization instrumentation

    International Nuclear Information System (INIS)

    Agraz, Jose; Grunfeld, Alexander; Li, Debiao; Cunningham, Karl; Willey, Cindy; Pozos, Robert; Wagner, Shawn

    2014-01-01

    The elucidation of cell metabolic mechanisms is the modern underpinning of the diagnosis, treatment, and in some cases the prevention of disease. Para-Hydrogen induced polarization (PHIP) enhances magnetic resonance imaging (MRI) signals over 10 000 fold, allowing for the MRI of cell metabolic mechanisms. This signal enhancement is the result of hyperpolarizing endogenous substances used as contrast agents during imaging. PHIP instrumentation hyperpolarizes Carbon-13 ( 13 C) based substances using a process requiring control of a number of factors: chemical reaction timing, gas flow, monitoring of a static magnetic field (B o ), radio frequency (RF) irradiation timing, reaction temperature, and gas pressures. Current PHIP instruments manually control the hyperpolarization process resulting in the lack of the precise control of factors listed above, resulting in non-reproducible results. We discuss the design and implementation of a LabVIEW based computer program that automatically and precisely controls the delivery and manipulation of gases and samples, monitoring gas pressures, environmental temperature, and RF sample irradiation. We show that the automated control over the hyperpolarization process results in the hyperpolarization of hydroxyethylpropionate. The implementation of this software provides the fast prototyping of PHIP instrumentation for the evaluation of a myriad of 13 C based endogenous contrast agents used in molecular imaging

  17. Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulation

    Science.gov (United States)

    Strate, Anne; Neumann, Jan; Overbeck, Viviane; Bonsa, Anne-Marie; Michalik, Dirk; Paschek, Dietmar; Ludwig, Ralf

    2018-05-01

    We report a concerted theoretical and experimental effort to determine the reorientational dynamics as well as hydrogen bond lifetimes for the doubly ionic hydrogen bond +OH⋯O- in the ionic liquid (2-hydroxyethyl)trimethylammonium bis(trifluoromethylsulfonyl)imide [Ch][NTf2] by using a combination of NMR relaxation time experiments, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. Due to fast proton exchange, the determination of rotational correlation times is challenging. For molecular liquids, 17O-enhanced proton relaxation time experiments have been used to determine the rotational correlation times for the OH vectors in water or alcohols. As an alternative to those expensive isotopic substitution experiments, we employed a recently introduced approach which is providing access to the rotational dynamics from a single NMR deuteron quadrupolar relaxation time experiment. Here, the deuteron quadrupole coupling constants (DQCCs) are obtained from a relation between the DQCC and the δ1H proton chemical shifts determined from a set of DFT calculated clusters in combination with experimentally determined proton chemical shifts. The NMR-obtained rotational correlation times were compared to those obtained from MD simulations and then related to viscosities for testing the applicability of popular hydrodynamic models. In addition, hydrogen bond lifetimes were derived, using hydrogen bond population correlation functions computed from MD simulations. Here, two different time domains were observed: The short-time contributions to the hydrogen lifetimes and the reorientational correlation times have roughly the same size and are located in the picosecond range, whereas the long-time contributions decay with relaxation times in the nanosecond regime and are related to rather slow diffusion processes. The computed average hydrogen bond lifetime is dominated by the long-time process, highlighting the importance and longevity of

  18. Dynamics of plasmonic field polarization induced by quantum coherence in quantum dot-metallic nanoshell structures.

    Science.gov (United States)

    Sadeghi, S M

    2014-09-01

    When a hybrid system consisting of a semiconductor quantum dot and a metallic nanoparticle interacts with a laser field, the plasmonic field of the metallic nanoparticle can be normalized by the quantum coherence generated in the quantum dot. In this Letter, we study the states of polarization of such a coherent-plasmonic field and demonstrate how these states can reveal unique aspects of the collective molecular properties of the hybrid system formed via coherent exciton-plasmon coupling. We show that transition between the molecular states of this system can lead to ultrafast polarization dynamics, including sudden reversal of the sense of variations of the plasmonic field and formation of circular and elliptical polarization.

  19. Reciprocal and dynamic polarization of planar cell polarity core components and myosin

    Science.gov (United States)

    Newman-Smith, Erin; Kourakis, Matthew J; Reeves, Wendy; Veeman, Michael; Smith, William C

    2015-01-01

    The Ciona notochord displays planar cell polarity (PCP), with anterior localization of Prickle (Pk) and Strabismus (Stbm). We report that a myosin is polarized anteriorly in these cells and strongly colocalizes with Stbm. Disruption of the actin/myosin machinery with cytochalasin or blebbistatin disrupts polarization of Pk and Stbm, but not of myosin complexes, suggesting a PCP-independent aspect of myosin localization. Wash out of cytochalasin restored Pk polarization, but not if done in the presence of blebbistatin, suggesting an active role for myosin in core PCP protein localization. On the other hand, in the pk mutant line, aimless, myosin polarization is disrupted in approximately one third of the cells, indicating a reciprocal action of core PCP signaling on myosin localization. Our results indicate a complex relationship between the actomyosin cytoskeleton and core PCP components in which myosin is not simply a downstream target of PCP signaling, but also required for PCP protein localization. DOI: http://dx.doi.org/10.7554/eLife.05361.001 PMID:25866928

  20. Solar polar rotation and its effect on heliospheric neutral fluxes

    Science.gov (United States)

    Sokol, J. M.; Grzedzielski, S.; Bzowski, M.

    2016-12-01

    The magnetic field in the solar polar corona exhibit a regular "ray-like" structure associated with large polar coronal holes during solar minimum. The solar rotation twists the magnetic field lines of the expanding fast solar wind over the poles. The twist induces a toroidal component of the polar magnetic field which results in magnetic forces directed towards the rotation axis. That is tantamount to a (weak) zeta pinch, known also in other astrophysical contexts (e.g. AGN plasmas). The pinch compresses the polar solar corona plasma and a cone-like enhancement in the solar wind density forms along the rotation axis. Though the effect is likely very dynamic, a time independent description is used here to get an order-of-magnitude estimate. The weak pinch is treated as a 1st order perturbation to the zero-order radial flow. The obtained density enhancement may affect the near and far heliosphere, modifying the charge-exchange and electron impact ionization rates of neutral atoms in interplanetary space. The charge exchange is the most effective ionization process for hydrogen and oxygen atoms, and electron impact ionization is a significant loss reaction for the helium atoms at close distances to the Sun. The change in the polar density due to the solar polar corona rotation could be of importance in the inner heliosphere for low energy atoms. We will present the influence of this effect on interstellar neutral gas distribution and H ENA fluxes observed by IBEX.

  1. Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)

    Science.gov (United States)

    Xue, Wenhua; Dang, Hongli; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2014-03-01

    In the study of catalytic reactions of biomass, furfural conversion over metal catalysts with the presence of hydrogen has attracted wide attention. We report ab initio molecular dynamics simulations for furfural and hydrogen on the Pd(111) surface at finite temperatures. The simulations demonstrate that the presence of hydrogen is important in promoting furfural conversion. In particular, hydrogen molecules dissociate rapidly on the Pd(111) surface. As a result of such dissociation, atomic hydrogen participates in the reactions with furfural. The simulations also provide detailed information about the possible reactions of hydrogen with furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

  2. Low-Temperature Dynamic Nuclear Polarization at 9.4 Tesla With a 30 Milliwatt Microwave Source

    Science.gov (United States)

    Thurber, Kent R.; Yau, Wai-Ming; Tycko, Robert

    2010-01-01

    Dynamic nuclear polarization (DNP) can provide large signal enhancements in nuclear magnetic resonance (NMR) by transfer of polarization from electron spins to nuclear spins. We discuss several aspects of DNP experiments at 9.4 Tesla (400 MHz resonant frequency for 1H, 264 GHz for electron spins in organic radicals) in the 7–80 K temperature range, using a 30 mW, frequency-tunable microwave source and a quasi-optical microwave bridge for polarization control and low-loss microwave transmission. In experiments on frozen glycerol/water doped with nitroxide radicals, DNP signal enhancements up to a factor of 80 are observed (relative to 1H NMR signals with thermal equilibrium spin polarization). The largest sensitivity enhancements are observed with a new triradical dopant, DOTOPA-TEMPO. Field modulation with a 10 G root-mean-squared amplitude during DNP increases the nuclear spin polarizations by up to 135%. Dependencies of 1H NMR signal amplitudes, nuclear spin relaxation times, and DNP build-up times on the dopant and its concentration, temperature, microwave power, and modulation frequency are reported and discussed. The benefits of low-temperature DNP can be dramatic: the 1H spin polarization is increased approximately 1000-fold at 7 K with DNP, relative to thermal polarization at 80 K. PMID:20392658

  3. Multi-arrangement quantum dynamics in 6D: cis-trans isomerization and 1,3-hydrogen transfer in HONO

    International Nuclear Information System (INIS)

    Luckhaus, David

    2004-01-01

    The overtone spectrum and wave packet dynamics of nitrous acid (HONO) are studied with a global six-dimensional potential energy function interpolated directly from density functional calculations together with the corresponding dipole hypersurfaces. The quantum dynamics for the cis-trans isomerization and the symmetric 1,3-hydrogen transfer are treated in full dimensionality in terms of the generalized Z-matrix discrete variable representation. For the quantum mechanical description of complicated rearrangements a new approach to multi-arrangement quantum dynamics is introduced and applied to the symmetric hydrogen exchange tunneling in cis-HONO. The cis-trans isomerization is found to be dominated by adiabatic barrier crossing with only minor tunneling contributions, but with pronounced mode selectivity. The OH-stretching overtones of trans-HONO are adiabatically almost completely separated from the OH torsional dynamics with extremely slow intramolecular energy redistribution. The 1,3-hydrogen transfer, by contrast, proceeds largely via coherent tunneling even significantly below the barrier. The process is clearly non-adiabatic (at least in terms of valence coordinates) but remains highly state specific. While the absorption spectrum of trans-HONO remains largely unaffected, OH-stretching overtones of cis-HONO (above the barrier between 2ν OH and 3ν OH ) decompose into highly fragmented absorption patterns with corresponding tunneling periods on the picosecond time scale

  4. Modifications to 8x8 dynamical theory: Polarizations redefined according to x-ray diffraction convention

    International Nuclear Information System (INIS)

    Macrander, A.T.; Blasdell, R.C.

    1993-09-01

    Dynamical x-ray diffraction theory can be cast in matrix form. In recent years, an 8x8 matrix theory was developed that treated asymmetric reflections from strained crystals. The polarization of the incident, specularly reflected, reflected diffracted, transmitted diffracted, and transmitted electromagnetic wave fields were all defined as s or p. That is, polarizations were defined with respect to the plane containing the incident beam direction and the surface normal. The authors present modifications of the theory to treat σ and π polarizations for Bragg diffraction from asymmetric planes, that is, for polarizations defined with respect to the plane containing the incident beam direction and the reciprocal lattice vector for Bragg diffraction. They present results of this theory for unstrained crystals in the inclined geometry. In this geometry the incident beam wavevector, the reciprocal lattice vector, and the surface normal are not coplanar. The inclined crystal geometry appears promising for use in a high-heat-load monochromator for undulator radiation at the Advanced Photon Source. As expected, they find a weak π-polarization component in the diffracted beam when the polarization of the incident beam is pure σ

  5. Construction of Polarized Carbon-Nickel Catalytic Surfaces for Potent, Durable, and Economic Hydrogen Evolution Reactions.

    Science.gov (United States)

    Zhou, Min; Weng, Qunhong; Popov, Zakhar I; Yang, Yijun; Antipina, Liubov Yu; Sorokin, Pavel B; Wang, Xi; Bando, Yoshio; Golberg, Dmitri

    2018-05-22

    Electrocatalytic hydrogen evolution reaction (HER) in alkaline solution is hindered by its sluggish kinetics toward water dissociation. Nickel-based catalysts, as low-cost and effective candidates, show great potentials to replace platinum (Pt)-based materials in the alkaline media. The main challenge regarding this type of catalysts is their relatively poor durability. In this work, we conceive and construct a charge-polarized carbon layer derived from carbon quantum dots (CQDs) on Ni 3 N nanostructure (Ni 3 N@CQDs) surfaces, which simultaneously exhibit durable and enhanced catalytic activity. The Ni 3 N@CQDs shows an overpotential of 69 mV at a current density of 10 mA cm -2 in a 1 M KOH aqueous solution, lower than that of Pt electrode (116 mV) at the same conditions. Density functional theory (DFT) simulations reveal that Ni 3 N and interfacial oxygen polarize charge distributions between originally equal C-C bonds in CQDs. The partially negatively charged C sites become effective catalytic centers for the key water dissociation step via the formation of new C-H bond (Volmer step) and thus boost the HER activity. Furthermore, the coated carbon is also found to protect interior Ni 3 N from oxidization/hydroxylation and therefore guarantees its durability. This work provides a practical design of robust and durable HER electrocatalysts based on nonprecious metals.

  6. Hydrogen bonding in protic ionic liquids: structural correlations, vibrational spectroscopy, and rotational dynamics of liquid ethylammonium nitrate

    Science.gov (United States)

    Zentel, Tobias; Overbeck, Viviane; Michalik, Dirk; Kühn, Oliver; Ludwig, Ralf

    2018-02-01

    The properties of the hydrogen bonds in ethylammonium nitrate (EAN) are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. EAN features a flexible three-dimensional network of hydrogen bonds with moderate strengths, which makes it distinct from related triethylammonium-based ionic liquids. First, the network’s flexibility is manifested in a not very pronounced correlation of the hydrogen bond geometries, which is caused by rapid interchanges of bonding partners. The large flexibility of the network also leads to a substantial broadening of the mid-IR absorption band, with the contributions due to N-H stretching motions ranging from 2800 to 3250 cm-1. Finally, the different dynamics are also seen in the rotational correlation of the N-H bond vector, where a correlation time as short as 16.1 ps is observed.

  7. Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

    International Nuclear Information System (INIS)

    Feng Yexin; Chen Ji; Wang Enge; Li Xin-Zheng

    2016-01-01

    The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects (NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice. (topical review)

  8. Investigation of polar and stereoelectronic effects on pure excited-state hydrogen atom abstractions from phenols and alkylbenzenes.

    Science.gov (United States)

    Pischel, Uwe; Patra, Digambara; Koner, Apurba L; Nau, Werner M

    2006-01-01

    The fluorescence quenching of singlet-excited 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) by 22 phenols and 12 alkylbenzenes has been investigated. Quenching rate constants in acetonitrile are in the range of 10(8)-10(9) M(-1)s(-1) for phenols and 10(5)-10(6) M(-1)s(-1) for alkylbenzenes. In contrast to the quenching of triplet-excited benzophenone, no exciplexes are involved, so that a pure hydrogen atom transfer is proposed as quenching mechanism. This is supported by (1) pronounced deuterium isotope effects (kH/kD ca 4-6), which were observed for phenols and alkylbenzenes, and (2) a strongly endergonic thermodynamics for charge transfer processes (electron transfer, exciplex formation). In the case of phenols, linear free energy relationships applied, which led to a reaction constant of rho = -0.40, suggesting a lower electrophilicity of singlet-excited DBO than that of triplet-excited ketones and alkoxyl radicals. The reactivity of singlet-excited DBO exposes statistical, steric, polar and stereoelectronic effects on the hydrogen atom abstraction process in the absence of complications because of competitive exciplex formation.

  9. FREQUENCY REDISTRIBUTION OF POLARIZED LIGHT IN THE Λ-TYPE MULTI-TERM POLARIZED ATOM

    Energy Technology Data Exchange (ETDEWEB)

    Casini, R. [High Altitude Observatory, National Center for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307-3000 (United States); Sainz, R. Manso [Max-Planck-Institut für Sonnensystemforschung, Justus-von-Liebig-Weg 3, D-37077 Göttingen (Germany)

    2016-06-20

    We study the effects of Rayleigh and Raman scattering on the formation of polarized spectral lines in a Λ-type multi-term atom. We fully take into account the partial redistribution of frequency and the presence of atomic polarization in the lower states of the atomic model. Problems that can be modeled with this formalism include, for example, the formation of the Ca ii H–K and IR triplet, the analogous system of Ba ii, and the Ly β –H α system of hydrogenic ions.

  10. Electron paramagnetic resonance and dynamic nuclear polarization of char suspensions: surface science and oximetry

    DEFF Research Database (Denmark)

    Clarkson, R B; Odintsov, B M; Ceroke, P J

    1998-01-01

    ; they can be calibrated and used for oximetry. Biological stability and low toxicity make chars good sensors for in vivo measurements. Scalar and dipolar interactions of water protons at the surfaces of chars may be utilized to produce dynamic nuclear polarization (DNP) of the nuclear spin population...

  11. Study of excess carrier dynamics in polar, semi-polar, and non-polar (In,Ga)N epilayers and QWs

    Energy Technology Data Exchange (ETDEWEB)

    Aleksiejunas, R. [Institute of Applied Research, Vilnius University, Sauletekio Ave. 9-III, 10222 Vilnius (Lithuania); Laser Research Center, Vilnius University, Sauletekio Ave. 10, 10222 Vilnius (Lithuania); Lubys, L.; Jarasiunas, K. [Institute of Applied Research, Vilnius University, Sauletekio Ave. 9-III, 10222 Vilnius (Lithuania); Vengris, M. [Laser Research Center, Vilnius University, Sauletekio Ave. 10, 10222 Vilnius (Lithuania); Wernicke, T.; Hoffmann, V.; Netzel, C.; Knauer, A.; Weyers, M. [Ferdinand-Braun-Institut, Leibniz-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Str. 4, 12498 Berlin (Germany); Kneissl, M. [Ferdinand-Braun-Institut, Leibniz-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Str. 4, 12498 Berlin (Germany); Institute of Solid State Physics, Technische Universitaet Berlin, Hardenbergstr. 36, 10623 Berlin (Germany)

    2011-07-15

    We studied carrier recombination and diffusion in GaN/sapphire templates, (In,Ga)N layers, and (In,Ga)N quantum well structures oriented along the polar [0001], semi-polar [11-22], and non-polar [11-20] orientations by means of light induced transient grating, differential transmission, and photoluminescence optical techniques. We show that the lifetime of excess carriers drops by orders of magnitude when changing the orientation from polar to non-polar, both in GaN templates and (In,Ga)N layers. We attribute the shorter lifetime to carrier trapping by extended structural defects that are more abundant in non-polar grown samples. In addition, we observe pronounced carrier localization effects in the semi- and non-polar layers. We show that thick (In,Ga)N layers inherit the properties of the GaN templates. However, the thin quantum well structures show a lower carrier trapping activity. So, a better electrical quality can be assumed as compared to the thick (In,Ga)N layers. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Polar bear population dynamics in the southern Beaufort Sea during a period of sea ice decline

    Science.gov (United States)

    Bromaghin, Jeffrey F.; McDonald, Trent L.; Stirling, Ian; Derocher, Andrew E.; Richardson, Evan S.; Regehr, Eric V.; Douglas, David C.; Durner, George M.; Atwood, Todd C.; Amstrup, Steven C.

    2015-01-01

    In the southern Beaufort Sea of the United States and Canada, prior investigations have linked declines in summer sea ice to reduced physical condition, growth, and survival of polar bears (Ursus maritimus). Combined with projections of population decline due to continued climate warming and the ensuing loss of sea ice habitat, those findings contributed to the 2008 decision to list the species as threatened under the U.S. Endangered Species Act. Here, we used mark–recapture models to investigate the population dynamics of polar bears in the southern Beaufort Sea from 2001 to 2010, years during which the spatial and temporal extent of summer sea ice generally declined. Low survival from 2004 through 2006 led to a 25–50% decline in abundance. We hypothesize that low survival during this period resulted from (1) unfavorable ice conditions that limited access to prey during multiple seasons; and possibly, (2) low prey abundance. For reasons that are not clear, survival of adults and cubs began to improve in 2007 and abundance was comparatively stable from 2008 to 2010, with ~900 bears in 2010 (90% CI 606–1212). However, survival of subadult bears declined throughout the entire period. Reduced spatial and temporal availability of sea ice is expected to increasingly force population dynamics of polar bears as the climate continues to warm. However, in the short term, our findings suggest that factors other than sea ice can influence survival. A refined understanding of the ecological mechanisms underlying polar bear population dynamics is necessary to improve projections of their future status and facilitate development of management strategies.

  13. Construction and test of a polarized proton target

    International Nuclear Information System (INIS)

    Aures, R.

    1983-12-01

    This work describes experiments in which for the first time a proton target has been constructed which is polarized by the ''brute-force'' method. This method requires very low temperatures and high magnetic fields. The low temperatures (down to 10 mK) are obtained by a 3 He/ 4 He dilution refrigerator, the magnetic field (up to 9 T) is produced by a superconducting split pair magnet. The proton target has a volume of about 18 cm 3 and consists of pressed titaniumhydride powder, which has a titanium/-hydrogen ratio of 1:1,96. The hydrogen content is 1,3 mol. Titaniumhydride has the advantage of sufficient heat conductivity at low temperatures and a very high proton density. The heat conductivity of the sample is measured, with and without the presence of a magnetic field. Thermodynamical measurements and adiabatic demagnetisation experiments proved quantitatively the polarization of the protons. The polarization of the proton has been measured in a transmission experiment using polarized neutrons of 1.2 MeV. The result shows a good agreement of theoretical and actual polarization. From the results it can be concluded, that this sample can be used successfully as a polarized proton target for neutron scattering experiments to measure spin-correlations. (orig.) [de

  14. Analysis of the elastic scattering of negative muons from atomic hydrogen

    International Nuclear Information System (INIS)

    Muller, R.J.

    1977-01-01

    The total elastic cross section and the transport cross section for the scattering of negative muons from the hydrogen atom is determined by making a partial wave analysis of the elastic scattering amplitude. An effective Schrodinger equation for the muon-hydrogen system is obtained, using a static model of the field of the hydrogen atom, and its numerical solution allows the phase shifts for fifty partial waves to be obtained over a wide range of energies. A polarization potential term is then included, and the results of the scattering from the effective potential obtained are compared with the results from the static field. The results show a substantial effect of the polarization in the cross sections at low energy. The analysis of the low energy behavior of the phase shifts indicates that a substantial number of bound states for the muon exist in both the static and the static + polarization fields of hydrogen

  15. Derivation of basic equations for rigorous dynamic simulation of cryogenic distillation column for hydrogen isotope separation

    International Nuclear Information System (INIS)

    Kinoshita, Masahiro; Naruse, Yuji

    1981-08-01

    The basic equations are derived for rigorous dynamic simulation of cryogenic distillation columns for hydrogen isotope separation. The model accounts for such factors as differences in latent heat of vaporization among the six isotopic species of molecular hydrogen, decay heat of tritium, heat transfer through the column wall and nonideality of the solutions. Provision is also made for simulation of columns with multiple feeds and multiple sidestreams. (author)

  16. Electrochemical permeation tests on the kinetics of the hydrogen absorption of palladium and iron

    International Nuclear Information System (INIS)

    Dafft, E.G.

    1977-01-01

    Electrochemical permeation tests were performed to investigate the kinetics of the hydrogen development and hydrogen absorption. The cathode side of the samples was galvanostatically cathodically polarized in different electrolyte solutions with and without additions. THe hydrogen atoms diffusing out of the opposite side for iron and α-palladium were oxidized with potentiostatic, sufficiently anodic polarization. The thus registered stationary current is proportional to the hydrogen activity on the cathode side. Test apparatus and conditions are described. The measurements on iron are discussed. (orig./HPOE) [de

  17. Oxygen- and Lithium-Doped Hybrid Boron-Nitride/Carbon Networks for Hydrogen Storage.

    Science.gov (United States)

    Shayeganfar, Farzaneh; Shahsavari, Rouzbeh

    2016-12-20

    Hydrogen storage capacities have been studied on newly designed three-dimensional pillared boron nitride (PBN) and pillared graphene boron nitride (PGBN). We propose these novel materials based on the covalent connection of BNNTs and graphene sheets, which enhance the surface and free volume for storage within the nanomaterial and increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and molecular dynamics simulations show that these lithium- and oxygen-doped pillared structures have improved gravimetric and volumetric hydrogen capacities at room temperature, with values on the order of 9.1-11.6 wt % and 40-60 g/L. Our findings demonstrate that the gravimetric uptake of oxygen- and lithium-doped PBN and PGBN has significantly enhanced the hydrogen sorption and desorption. Calculations for O-doped PGBN yield gravimetric hydrogen uptake capacities greater than 11.6 wt % at room temperature. This increased value is attributed to the pillared morphology, which improves the mechanical properties and increases porosity, as well as the high binding energy between oxygen and GBN. Our results suggest that hybrid carbon/BNNT nanostructures are an excellent candidate for hydrogen storage, owing to the combination of the electron mobility of graphene and the polarized nature of BN at heterojunctions, which enhances the uptake capacity, providing ample opportunities to further tune this hybrid material for efficient hydrogen storage.

  18. External electric field and hydrostatic pressure effects on the binding energy and self-polarization of an off-center hydrogenic impurity confined in a GaAs/AlGaAs square quantum well wire

    International Nuclear Information System (INIS)

    Rezaei, G.; Mousavi, S.; Sadeghi, E.

    2012-01-01

    Based on the effective-mass approximation within a variational scheme, binding energy and self-polarization of hydrogenic impurity confined in a finite confining potential square quantum well wire, under the action of external electric field and hydrostatic pressure, are investigated. The binding energy and self-polarization are computed as functions of the well width, impurity position, electric field, and hydrostatic pressure. Our results show that the external electric field and hydrostatic pressure as well as the well width and impurity position have a great influence on the binding energy and self-polarization.

  19. Dynamic modelling of hydrogen evolution effects in the all-vanadium redox flow battery

    International Nuclear Information System (INIS)

    Shah, A.A.; Al-Fetlawi, H.; Walsh, F.C.

    2010-01-01

    A model for hydrogen evolution in an all-vanadium redox flow battery is developed, coupling the dynamic conservation equations for charge, mass and momentum with a detailed description of the electrochemical reactions. Bubble formation at the negative electrode is included in the model, taking into account the attendant reduction in the liquid volume and the transfer of momentum between the gas and liquid phases, using a modified multiphase-mixture approach. Numerical simulations are compared to experimental data for different vanadium concentrations and mean linear electrolyte flow rates, demonstrating good agreement. Comparisons to simulations with negligible hydrogen evolution demonstrate the effect of gas evolution on the efficiency of the battery. The effects of reactant concentration, flow rate, applied current density and gas bubble diameter on hydrogen evolution are investigated. Significant variations in the gas volume fraction and the bubble velocity are predicted, depending on the operating conditions.

  20. Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

    Science.gov (United States)

    Brela, Mateusz Z.; Boczar, Marek; Malec, Leszek M.; Wójcik, Marek J.; Nakajima, Takahito

    2018-05-01

    Hydrogen bond networks in uracil, 1-methyluracil and 1-methyl-4-thiouracil were studied by ab initio molecular dynamics as well as analysis of the orbital interactions. The power spectra calculated by ab initio molecular dynamics for atoms involved in hydrogen bonds were analyzed. We calculated spectra by using anharmonic approximation based on the autocorrelation function of the atom positions obtained from the Born-Oppenheimer simulations. Our results show the differences between hydrogen bond networks in uracil and its methylated derivatives. The studied methylated derivatives, 1-methyluracil as well as 1-methyl-4-thiouracil, form dimeric structures in the crystal phase, while uracil does not form that kind of structures. The presence of sulfur atom instead oxygen atom reflects weakness of the hydrogen bonds that build dimers.

  1. Experiments with cold hydrogen atoms

    International Nuclear Information System (INIS)

    Leonas, V.B.

    1981-01-01

    Numerous investigations of atomic processes in Waseous phase on the surface with participation of ''cold'' hydrogen atoms, made during the last years, are considered. The term ''cold atom'' means the range of relative collision energies E<10 MeV (respectively 'ultracold ' atoms at E< or approximately 1 MeV) which corresponds to the range of temperatures in tens (units) of K degrees. Three main ranges of investigations where extensive experimental programs are realized are considered: study of collisional processes with hydrogen atom participation, hydrogen atoms being of astrophysical interest; study of elastic atom-molecular scattering at superlow energies and studies on the problem of condensed hydrogen. Hydrogen atoms production is realized at dissociation in non-electrode high-frequency or superhigh-frequency discharge. A method of hydrogen quantum generator and of its modifications appeared to be rather an effective means to study collisional changes of spin state of hydrogen atoms. First important results on storage and stabilization of the gas of polarized hydrogen atoms are received

  2. Hydrogen bonding analysis of hydroxyl groups in glucose aqueous solutions by a molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Chen, Cong; Li, Wei Zhong; Song, Yong Chen; Weng, Lin Dong; Zhang, Ning

    2012-01-01

    Molecular dynamics simulations have been performed to investigate hydrogen bonding characteristics of hydroxyl groups in glucose aqueous solutions with different concentrations. The hydrogen bonding abilities and strength of different O and H atom types have been calculated and compared. The acceptor/donor efficiencies have been predicted and it has been found that: (1) O2-HO2 and O3-HO3 are more efficient intramolecular hydrogen bonding acceptors than donors; (2) O1-HO1, O4-HO4 and O6-HO6 are more efficient intramolecular hydrogen bonding donors than acceptors; (5) O1-HO1 and O6-HO6 are more efficient intermolecular hydrogen bonding acceptors than donors while hydroxyl groups O2-HO2 and O4-HO4 are more efficient intermolecular hydrogen bonding donors than acceptors. The hydrogen bonding abilities of hydroxyl groups revealed that: (1) the hydrogen bonding ability of OH2-H w is larger than that of hydroxyl groups in glucose; (2) among the hydroxyl groups in glucose, the hydrogen bonding ability of O6-HO6 is the largest and the hydrogen bonding ability of O4-HO4 is the smallest; (3) the intermolecular hydrogen bonding ability of O6-HO6 is the largest; (4) the order for intramolecular hydrogen bonding abilities (from large to small) is O2-HO2, O1-HO1, O3-HO3, O6-HO6 and O4-HO4

  3. Dynamic exposure model analysis of continuous laser direct writing in Polar-coordinate

    Science.gov (United States)

    Zhang, Shan; Lv, Yingjun; Mao, Wenjie

    2018-01-01

    In order to exactly predict the continuous laser direct writing quality in Polar-coordinate, we take into consideration the effect of the photoresist absorbing beam energy, the Gaussian attribute of the writing beam and the dynamic exposure process, and establish a dynamic exposure model to describe the influence of the tangential velocity of the normal incident facular center and laser power on the line width and sidewall angle. Numerical simulation results indicate that while writing velocity remains unchanged, the line width and sidewall angle are all increased as the laser power increases; while laser power remains unchanged, the line width and sidewall angle are all decreased as the writing velocity increases; at the same time the line profile in the exposure section is asymmetry and the center of the line has tiny excursion toward the Polar-coordinate origin compared with the facular center. Then it is necessary to choose the right writing velocity and laser power to obtain the ideal line profile. The model makes up the shortcomings of traditional models that can only predict line width or estimate the profile of the writing line in the absence of photoresist absorption, and can be considered as an effect analysis method for optimizing the parameters of fabrication technique of laser direct writing.

  4. Investigation of coupling between chemistry and discharge dynamics in radio frequency hydrogen plasmas in the Torr regime

    International Nuclear Information System (INIS)

    Kalache, B; Novikova, T; Morral, A Fontcuberta i; Cabarrocas, P Roca i; Morscheidt, W; Hassouni, K

    2004-01-01

    We present the results of a study of a capacitively coupled hydrogen discharge by means of a one-dimensional numerical fluid model and experiments. The model includes a detailed description of the gas-phase chemistry taking into account the production of H - ions by dissociative attachment of H 2 vibrational levels. The population of these levels is described by a Boltzmann vibrational distribution function characterized by a vibrational temperature T V . The effect of the dissociative-attachment reaction on the discharge dynamics was investigated by varying the vibrational temperature, which was used as a model input parameter. Increasing the vibrational temperature from 1000 to 6000 K affects both the chemistry and the dynamics of the electrical discharge. Because of dissociative attachment, the H - ion density increases by seven orders of magnitude and the H - ion density to electron density ratio varies from 10 -7 to 6, while the positive ion density increases slightly. As a consequence, the atomic hydrogen density increases by a factor of three, and the sheath voltage drops from 95 to 75 V. Therefore, clear evidence of a strong coupling between chemistry and electrical dynamics through the production of H - ions is demonstrated. Moreover, satisfactory agreement between computed and measured values of atomic hydrogen and H - ion densities gives further support to the requirement of a detailed description of the hydrogen vibrational kinetics for capacitively coupled radio frequency discharge models in the Torr regime

  5. Dynamic nuclear polarization of membrane proteins: covalently bound spin-labels at protein–protein interfaces

    International Nuclear Information System (INIS)

    Wylie, Benjamin J.; Dzikovski, Boris G.; Pawsey, Shane; Caporini, Marc; Rosay, Melanie; Freed, Jack H.; McDermott, Ann E.

    2015-01-01

    We demonstrate that dynamic nuclear polarization of membrane proteins in lipid bilayers may be achieved using a novel polarizing agent: pairs of spin labels covalently bound to a protein of interest interacting at an intermolecular interaction surface. For gramicidin A, nitroxide tags attached to the N-terminal intermolecular interface region become proximal only when bimolecular channels forms in the membrane. We obtained signal enhancements of sixfold for the dimeric protein. The enhancement effect was comparable to that of a doubly tagged sample of gramicidin C, with intramolecular spin pairs. This approach could be a powerful and selective means for signal enhancement in membrane proteins, and for recognizing intermolecular interfaces

  6. Hydrogen effects in anodic grinding of WC-Co sintered alloy

    International Nuclear Information System (INIS)

    Lunarska, E.; Zaborski, St.

    2001-01-01

    The effects of anodic polarization applied in grinding of sintered WC C o alloy on properties of surface layer, quality of ground surface and efficiency of the treatment were studied. The nonmonotonical change of the surface roughness, the energy consumption and the wear of tool was stated at increasing anodic polarization. The optimum values of above parameters were achieved at application of anodic polarization at which the Co selective dissolution and hydrogen ingress into the ground metal. affecting the internal friction spectra were stated. The assistance of hydrogen induced deterioration and Co selective dissolution in the surface layer in the anodic grinding of WC-Co alloy has been discussed. (author)

  7. Nuclear magnetic resonance in pulse radiolysis. Chemically induced dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Trifunac, A.D.; Johnson, K.W.; Lowers, R.H.

    1976-01-01

    Nuclear magnetic resonance and chemically induced dynamic nuclear polarization (CIDNP) were applied to the study of pulse radiolysis. Samples were irradiated with a 3-MeV electron beam from the Argonne Van de Graaff accelerator in an EPR magnet (approximately 4000 G) which had axial holes for beam access. A fast flow system transferred the irradiated solution to the rotating 5-mm NMR sample tube. The NMR spectra of mixtures of sodium acetate and methanol were presented to demonstrate the features of the CIDNP in pulse radiolysis

  8. Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wave function and the scattering from the cluster cage

    International Nuclear Information System (INIS)

    Slavicek, Petr; Jungwirth, Pavel; Lewerenz, Marius; Nahler, N. Hendrik; Farnik, Michal; Buck, Udo

    2004-01-01

    A set of photodissociation experiments and simulations of hydrogen iodide (HI) on Ar n clusters, with an average size =139, has been carried out for different laser polarizations. The doped clusters are prepared by a pick-up process. The HI molecule is then photodissociated by a UV laser pulse and the outgoing H fragment is ionized by resonance enhanced multiphoton ionization in a (2+1) excitation scheme within the same laser pulse at the wavelength of 243 nm. The measured time-of-flight spectra are transformed into hydrogen kinetic energy distributions. They exhibit a strong fraction of caged H atoms at zero-kinetic energy and peaks at the unperturbed cage exit for both spin-orbit channels nearly independent of the polarization. At this dissociation wavelength, the bare HI molecule exhibits a strict state separation, with a parallel transition to the spin-orbit excited state and perpendicular transitions to the ground state. The experimental results have been reproduced using molecular simulation techniques. Classical molecular dynamics was used to estimate the HI dopant distribution after the pick-up procedure. Subsequently, quasi-classical molecular dynamics (Wigner trajectories approach) has been applied for the photodissociation dynamics. The following main results have been obtained: (i) The HI dopant lands on the surface of the argon cluster during the pick-up process, (ii) zero-point energy plays a dominant role for the hydrogen orientation in the ground state of HI-Ar n surface clusters, qualitatively changing the result of the photodissociation experiment upon increasing the number of argon atoms, and, finally, (iii) the scattering of hydrogen atoms from the cage which originate from different dissociation states seriously affects the experimentally measured kinetic energy distributions

  9. A new and unifying approach to spin dynamics and beam polarization in storage rings

    International Nuclear Information System (INIS)

    Heinemann, K.; Ellison, J.A.

    2014-09-01

    With this paper we extend our studies on polarized beams by distilling tools from the theory of principal bundles. Four major theorems are presented, one which ties invariant fields with the notion of normal form, one which allows one to compare different invariant fields, and two that relate the existence of invariant fields to the existence of certain invariant sets and relations between them. We then apply the theory to the dynamics of spin-1/2 and spin-1 particles and their density matrices describing statistically the particle-spin content of bunches. Our approach thus unifies the spin-vector dynamics from the T-BMT equation with the spin-tensor dynamics and other dynamics. This unifying aspect of our approach relates the examples elegantly and uncovers relations between the various underlying dynamical systems in a transparent way.

  10. Thermophysical properties of hydrogen-helium mixtures: re-examination of the mixing rules via quantum molecular dynamics simulations.

    Science.gov (United States)

    Wang, Cong; He, Xian-Tu; Zhang, Ping

    2013-09-01

    Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from 6.02 × 10^{29} ∼ 2.41 × 10^{30} m^{-3} and temperatures from 4000 to 20000 K via quantum molecular dynamics simulations. We focus on the dynamical properties such as the equation of states, diffusion coefficients, and viscosity. Mixing rules (density matching, pressure matching, and binary ionic mixing rules) have been validated by checking composite properties of pure species against that of the fully interacting mixture derived from quantum molecular dynamics simulations. These mixing rules reproduce pressures within 10% accuracy, while it is 75% and 50% for the diffusion and viscosity, respectively. The binary ionic mixing rule moves the results into better agreement. Predictions from one component plasma model are also provided and discussed.

  11. Dynamic deuteron polarization measurements performed in a new type of horizontal dilution cryostat

    International Nuclear Information System (INIS)

    Meyer, W.; Althoff, K.H.; Kaul, O.; Riechert, H.; Schilling, E.

    1982-05-01

    We have reached 31% deuteron polarization in D- ammonia (ND 3 ) and 27% in D- butanol (C 4 D 10 O). The dynamic polarization experiments were performed at a magnetic field of 2.5 T in a new type of horizontal dilution cryostat. This dilution cryostat, built for target asymmetry measurements with a photon beam, was developed with special regard to fast cool-down and easy loading of the target material. The cooling power is 5 mW at 0.2 K, 20 mW at 0.3 K and 34 mW at 0.4 K. Starting from room temperature the lowest temperature of 165 mK is reached in about 2 h including the loading of the target material. (orig.)

  12. Hydrogen atom model for nucleon and pion

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

    Discussion on Dion as double charge particle, covering that on semi classical model, proton Dionium model consequence, symmetry group in hydrogen, hydrogen atom dynamic group, and discussion on relativistic dynamic group, covering relativistic equation for hydrogen, operator extension of SO(4, 2), application of SO(4,2)O SO(4,2), and hydrogen complete equation, are given. (author)

  13. Cryogenic system for liquid hydrogen polarimeter

    International Nuclear Information System (INIS)

    Kitami, T.; Chiba, M.; Hirabayashi, H.; Ishii, T.; Kato, S.

    1979-01-01

    A cryogenic system has been constructed for a liquid hydrogen polarimeter in order to measure polarization of high energy proton at the 1.3 GeV electron synchrotron of Institute for Nuclear Study, University of Tokyo. The system principally consists of a cryogenerator with a cryogenic transfer line, a liquid hydrogen cryostat, and a 14.5 l target container of thin aluminum alloy where liquid hydrogen is served for the experiment. The refrigeration capacity is about 54 W at 20.4 K without a target container. (author)

  14. Photophysics of Curcumin excited state in toluene-polar solvent mixtures: Role of H-bonding properties of the polar solvent

    Energy Technology Data Exchange (ETDEWEB)

    Saini, R.K.; Das, K., E-mail: kaustuv@rrcat.gov.in

    2014-01-15

    Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step.

  15. Photophysics of Curcumin excited state in toluene-polar solvent mixtures: Role of H-bonding properties of the polar solvent

    International Nuclear Information System (INIS)

    Saini, R.K.; Das, K.

    2014-01-01

    Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step

  16. Dynamics of premixed hydrogen/air flames in mesoscale channels

    Energy Technology Data Exchange (ETDEWEB)

    Pizza, Gianmarco [Paul Scherrer Institute, Combustion Research, CH-5232, Villigen PSI (Switzerland); Aerothermochemistry and Combustion Systems Laboratory, Swiss Federal Institute of Technology, CH-8092, Zurich (Switzerland); Frouzakis, Christos E.; Boulouchos, Konstantinos [Aerothermochemistry and Combustion Systems Laboratory, Swiss Federal Institute of Technology, CH-8092, Zurich (Switzerland); Mantzaras, John [Paul Scherrer Institute, Combustion Research, CH-5232, Villigen PSI (Switzerland); Tomboulides, Ananias G. [Department of Engineering and Management of Energy Resources, University of Western Macedonia, 50100 Kozani (Greece)

    2008-10-15

    Direct numerical simulation with detailed chemistry and transport is used to study the stabilization and dynamics of lean ({phi}=0.5) premixed hydrogen/air atmospheric pressure flames in mesoscale planar channels. Channel heights of h=2, 4, and 7 mm, and inflow velocities in the range 0.3{<=}U{sub IN}{<=}1100cm/ s are investigated. Six different burning modes are identified: mild combustion, ignition/extinction, closed steady symmetric flames, open steady symmetric flames, oscillating and, finally, asymmetric flames. Chaotic behavior of cellular flame structures is observed for certain values of U{sub IN}. Stability maps delineating the regions of the different flame types are finally constructed. (author)

  17. Thermal and dynamic loads on the EPR containment due to hydrogen combustion

    International Nuclear Information System (INIS)

    Eyink, J.; Movahed, M.; Petzold, K.G.; Kotchourko, A.; Royl, P.; Travis, J.R.

    2001-01-01

    A major aspect of the EPR safety concept is to cope with severe accidents including core melt and to maintain the integrity of the containment even for those hypothetical events. One potential threat for the containment is related to the combustion of hydrogen, which may be produced in a large amount during core degradation. The European Pressurized Water Reactor (EPR) hydrogen mitigation concept consists of about 44 recombiners, located mainly in the equipment rooms (only 4 recombiners are located in the dome area). This paper is devoted to two important potential threats on the containment related to hydrogen removal: - Thermal loads resulting from recombiner action and/or combustion are of importance also with respect to the integrity of the local composite liner foreseen at some crucial locations of the containment; - Dynamic loads resulting from fast deflagration may impair containment wall or internal walls even if the AICC (adiabatic isochoric complete combustion) pressure is below the design pressure. Two types of combustion calculations have been performed: a) In cases, where fast deflagration cannot be excluded, combustion has been calculated with COM3D, a special CFD code developed to calculate dynamic pressure loads on walls, and b) 'Standing flame' combustion as well as recombination processes have been calculated with GASFLOW for bounding scenarios in order to evaluate maximum containment wall surface temperatures for cases of long-lasting combustion, mainly with emphasis on the application of a partial liner. Because of the depressurization of the reactor coolant system directly into the containment atmosphere via a relief tank and rupture discs a high concentration of steam is available for nearly all scenarios. For these scenarios no threat to internal walls is expected based on the combustion loads identified by the analyses presented here. In case of fast secondary cool-down a large amount of energy is removed to the secondary side of the SG and

  18. A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

    International Nuclear Information System (INIS)

    Nagashima, Hiroki; Tokumasu, Takashi; Tsuda, Shin-ichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashie, A. Koichi

    2014-01-01

    In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy

  19. Theory of surface recombination of spin-polarized hydrogen

    International Nuclear Information System (INIS)

    Christou, C.T.; Haftel, M.I.

    1989-01-01

    A theory is presented, based on the Faddeev equations, for direct two-body recombination of hydrogen atoms on a liquid helium surface. The equations developed are applicable to hydrogen or deuterium atoms in any spin state, but are applied in particular to dipolar recombination of b state hydrogen atoms. The equations yield terms corresponding to one- and two-step processes. These terms are calculated for low temperatures (T = 0.1 to 1.1 K) and high field strengths (B = 4 to 14 T). The one-step term increases slowly with B, while the two-step term is rapidly decreasing. While the overall rate is quite small (∼5 x 10 -18 cm 2 /s) compared to recombination by two-body spin-relaxation, the results have important consequences in understanding the experimentally measured three-atom dipolar surface recombination rates. In three-atom recombination, where the role of spin-relaxation and the two-atom one-step processes are repressed, the role of the underlying two-atom, two-step process is enhanced. The field dependence of the process relevant to the three-atom system is calculated and found to be in fairly good agreement with the experimental three-atom data. The role of possible liquid excitations in enhancing the contribution of the two-step processes is also discussed. 33 refs.; 1 figure; 6 tabs

  20. Pulsed Electrical Spin Injection into InGaAs Quantum Dots: Studies of the Electroluminescence Polarization Dynamics

    International Nuclear Information System (INIS)

    Asshoff, P.; Loeffler, W.; Fluegge, H.; Zimmer, J.; Mueller, J.; Westenfelder, B.; Hu, D. Z.; Schaadt, D. M.; Kalt, H.; Hetterich, M.

    2010-01-01

    We present time-resolved studies of the spin polarization dynamics during and after initialization through pulsed electrical spin injection into InGaAs quantum dots embedded in a p-i-n-type spin-injection light-emitting diode. Experiments are performed with pulse widths in the nanosecond range and a time-resolved single photon counting setup is used to detect the subsequent electroluminescence. We find evidence that the achieved spin polarization shows an unexpected temporal behavior, attributed mainly to many-carrier and non-equilibrium effects in the device.

  1. Carrier and polarization dynamics in monolayer MoS2: temperature and power dependence

    Science.gov (United States)

    Urbaszek, Bernhard; Lagarde, D.; Bouet, L.; Amand, T.; Marie, X.; Zhu, C. R.; Liu, B. L.; Tan, P. H.

    2014-03-01

    In monolayer (ML) MoS2 optical transitions across the direct bandgap are governed by chiral selection rules, allowing optical k-valley initialization. Here we present the first time resolved photoluminescence (PL) polarization measurements in MoS2 MLs, providing vital information on the electron valley dynamics. Using quasi-resonant excitation of the A-exciton transitions, we can infer that the PL decays within τ ~= 4ps. The PL polarization of Pc ~ 60 % remains nearly constant in time for experiments from 4K - 300K, a necessary condition for the success of future Valley Hall experiments. τ does not vary significantly over this temperature range. This is surprising when considering the decrease of Pc in continuous wave experiments when going from 4K to 300K reported in the literature. By tuning the laser following the shift of the A-exciton resonance with temperature we are able to recover at 300K ~ 80 % of the polarization observed at 4K. For pulsed laser excitation, we observe a decrease of Pc with increasing laser power at all temperatures.

  2. Collapse dynamics of a vector vortex optical field with inhomogeneous states of polarization

    International Nuclear Information System (INIS)

    Chen, Rui-Pin; Zhao, Ting-Yu; Zhang, Xiaobo; Zhong, Li-Xin; Chew, Khian-Hooi

    2015-01-01

    Based on a pair of coupled 2D nonlinear Schrödinger equations, the collapse dynamics of a vector field with hybrid states of polarization (SoP) in a Kerr medium is demonstrated. The critical power for an optical field to collapse is present, and the full vectorial numerical simulations provide detailed information about the evolution and partial collapse of the vector field in a Kerr medium. Our results reveal that the optical field prefers to collapse in linearly-polarization, as a result of the self-focusing effect difference in linearly, elliptically and circularly polarized components. The SoP in the field cross-section changes and propagates with a spiral trajectory when the vector beams are imposed with a vortex. The vectorial effect on the collapse of a vector optical field can prevail over the noise even though it reaches 10% amplitude of the optical field. The unique feature of these structured collapses of a vector optical field may lead to new phenomena in the interaction of light with matter. (paper)

  3. The impact of kosmotropes and chaotropes on bulk and hydration shell water dynamics in a model peptide solution

    International Nuclear Information System (INIS)

    Russo, Daniela

    2008-01-01

    Kosmotropic (order-making) and chaotropic (order-breaking) co-solvents influence stability and biochemical equilibrium in aqueous solutions of proteins, acting indirectly through the structure and dynamics of the hydration water that surrounds the protein molecules. We have investigated the influence of kosmotropic and chaotropic co-solvents on the hydrogen bonding network dynamics of both bulk water and hydration water. To this end the evolution of bulk water and hydration water dynamics of a prototypical hydrophobic amino acid with polar backbone, N-acetyl-leucine-methylamide (NALMA), has been studied by quasielastic neutron scattering as a function of solvent composition. The results show that bulk water and hydration water dynamics, apart from a dynamical suppression that depends on the NALMA solute, exhibit the same dependence on addition of co-solvent for all of the co-solvents studied (urea, glycerol, MgSO 4 , and dimethyl sulfoxide). The hydrophobic solute and the high concentration water-structuring additive have the same effect on the water hydrogen bonding network. Water remains the preferential hydration of the hydrophobic side chain and backbone. We also find that the reorganization of the bulk water hydrogen bond network, upon addition of kosmotrope and chaotrope additives, is not dynamically perturbed, and that the hydrogen bond lifetime is maintained at 1 ps as in pure bulk water. On the other hand the addition of NALMA to the water/co-solvent binary system causes reorganization of the hydrogen bonds, resulting in an increased hydrogen bond lifetime. Furthermore, the solute's side chain dynamics is not affected by high concentrations of co-solvent. We shall discuss the hydration dynamics results in the context of protein folding and protein-solvent interactions

  4. Dynamics of the quiet polar cap

    International Nuclear Information System (INIS)

    Carlson, H.C. Jr.

    1990-01-01

    Work in the past has established that a few percent of the time, under northward interplanetary magnetic field and thus magnetically quiet conditions, sun aligned arcs are found in the polar cap with intensities greater than the order of a kilo Rayleigh in the visible. Here we extend this view. We first note that imaging systems with sensitivity down to tens of Rayleighs in the visible find sun aligned arcs in the polar cap far more often, closer to half the time than a few percent. Furthermore, these sun aligned arcs have simple electrodynamics. They mark boundaries between rapid antisunward flow of ionospheric plasma on their dawn side and significantly slower flow, or even sunward flow, on their dusk side. Since the sun aligned arcs are typically the order of 1000 km to transpolar in the sun-earth direction, and the order of 100 km or less in the dawn-dusk direction, they demarcate lines of strongly anisotropic ionospheric flow shears or convection cells. The very quiet polar cap (strongly northward IMF) is in fact characterized by the presence of sun aligned arcs and multiple highly anisotropic ionospheric flow shears. Sensitive optical images are a valuable diagnostic with which to study polar ionospheric convection under these poorly understood conditions. (author)

  5. Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields

    DEFF Research Database (Denmark)

    Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka

    2012-01-01

    We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed...... that allow one to develop a semianalytical theory for the weak-field regime. The ac field changes qualitatively the single- and many-electron excitations of graphene: Undoped samples may exhibit collective excitations (in contrast to the equilibrium situation), and the properties of the excitations in doped...

  6. Thermosetting polymer for dynamic nuclear polarization: Solidification of an epoxy resin mixture including TEMPO

    Energy Technology Data Exchange (ETDEWEB)

    Noda, Yohei, E-mail: noda.yohei@jaea.go.jp [Quantum Beam Science Centre, Sector of Nuclear Science Research, Japan Atomic Energy Agency, Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); Kumada, Takayuki [Quantum Beam Science Centre, Sector of Nuclear Science Research, Kansai Photon Science Institute, Japan Atomic Energy Agency, Kizugawa, Kyoto 619-0215 (Japan); Yamaguchi, Daisuke; Shamoto, Shin-ichi [Quantum Beam Science Centre, Sector of Nuclear Science Research, Japan Atomic Energy Agency, Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan)

    2015-03-11

    We investigated the dynamic nuclear polarization (DNP) of typical thermosetting polymers (two-component type epoxy resins; Araldite{sup ®} Standard or Araldite{sup ®} Rapid) doped with a (2,2,6,6-tetramethylpiperidine-1-yl)oxy (TEMPO) radical. The doping process was developed by carefully considering the decomposition of TEMPO during the solidification of the epoxy resin. The TEMPO electron spin in each two-component paste decayed slowly, which was favorable for our study. Furthermore, despite the dissolved TEMPO, the mixture of the two-component paste successfully solidified. With the resulting TEMPO-doped epoxy-resin samples, DNP experiments at 1.2 K and 3.35 T indicated a magnitude of a proton-spin polarization up to 39%. This polarization is similar to that (35%) obtained for TEMPO-doped polystyrene (PS), which is often used as a standard sample for DNP. To combine this solidification of TEMPO-including mixture with a resin-casting technique enables a creation of polymeric target materials with a precise and complex structure.

  7. Charge-transfer collisions for polarized ion sources

    International Nuclear Information System (INIS)

    Schlachter, A.S.

    1983-06-01

    Charge-transfer processes relevant to polarized ion sources are discussed and results are summarized. The primary atom discussed is hydrogen, with particulr emphasis on H - formation. Heavier negative ions are briefly discussed

  8. Polarized H- source development at BNL

    International Nuclear Information System (INIS)

    Alessi, J.G.; Hershcovitch, A.; Kponou, A.; Niinikoski, T.; Sluyters, T.

    1986-01-01

    The AGS polarized H - source (PONI-1) now produces currents of 25-40 μA, and has operated reliably during polarized physics runs. A new polarized source, having as its goal mA's of H-vector, is now under development. An atomic hydrogen beam has been cooled to about 20 K with a forward flux of approx.10 19 atoms/s/sr. A superconducting solenoid having a calculated acceptance angle of 0.1 sr for the cold H 0 beam, is now being built. An ionizer for the resulting polarized H 0 beam based on resonant charge exchange of H 0 with D - , is being tested. 500 μA of H - have been produced by ionizing an unpolarized H 0 beam using this ionizer

  9. Dynamic Nuclear Polarization at low temperature and high magnetic eld for biomedical applications in Magnetic Resonance Spectroscopic Imaging

    International Nuclear Information System (INIS)

    Goutailler, Florent

    2011-01-01

    The aim of this thesis work was to design, build and optimize a large volume multi-samples DNP (Dynamic Nuclear Polarization) polarizer dedicated to Magnetic Resonance Spectroscopic Imaging applications. The experimental system is made up of a high magnetic field magnet (3,35 T) in which takes place a cryogenic system with a pumped bath of liquid helium ("4He) allowing temperatures lower than 1,2 K. A set of inserts is used for the different steps of DNP: irradiation of the sample by a microwave field (f=94 GHz and P=50 mW), polarization measurement by Nuclear Magnetic Resonance... With this system, up to three samples of 1 mL volume can be polarized to a rate of few per-cents. The system has a long autonomy of four hours, so it can be used for polarizing molecules with a long time constant of polarization. Finally, the possibility to get quasi-simultaneously, after dissolution, several samples with a high rate of polarization opens the way of new applications in biomedical imaging. (author) [fr

  10. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

  11. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    Science.gov (United States)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

    2015-09-01

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (˜0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

  12. Quantum dynamics of hydrogen atoms on graphene. II. Sticking.

    Science.gov (United States)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

    2015-09-28

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

  13. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    International Nuclear Information System (INIS)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

    2015-01-01

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated

  14. Polarization experiments

    International Nuclear Information System (INIS)

    Halzen, F.

    1977-02-01

    In a theoretical review of polarization experiments two important points are emphasized: (a) their versatility and their relevance to a large variety of aspects of hadron physics (tests of basic symmetries; a probe of strong interaction dynamics; a tool for hadron spectroscopy); (b) the wealth of experimental data on polarization parameters in pp and np scattering in the Regge language and in the diffraction language. (author)

  15. Development and performance of a 129-GHz dynamic nuclear polarizer in an ultra-wide bore superconducting magnet.

    Science.gov (United States)

    Lumata, Lloyd L; Martin, Richard; Jindal, Ashish K; Kovacs, Zoltan; Conradi, Mark S; Merritt, Matthew E

    2015-04-01

    We sought to build a dynamic nuclear polarization system for operation at 4.6 T (129 GHz) and evaluate its efficiency in terms of (13)C polarization levels using free radicals that span a range of ESR linewidths. A liquid helium cryostat was placed in a 4.6 T superconducting magnet with a 150-mm warm bore diameter. A 129-GHz microwave source was used to irradiate (13)C enriched samples. Temperatures close to 1 K were achieved using a vacuum pump with a 453-m(3)/h roots blower. A hyperpolarized (13)C nuclear magnetic resonance (NMR) signal was detected using a saddle coil and a Varian VNMRS console operating at 49.208 MHz. Samples doped with free radicals BDPA (1,3-bisdiphenylene-2-phenylallyl), trityl OX063 (tris{8-carboxyl-2,2,6,6-benzo(1,2-d:4,5-d)-bis(1,3)dithiole-4-yl}methyl sodium salt), galvinoxyl ((2,6-di-tert-butyl-α-(3,5-di-tert-butyl-4-oxo-2,5-cyclohexadien-1-ylidene)-p-tolyloxy), 2,2-diphenylpicrylhydrazyl (DPPH) and 4-oxo-TEMPO (4-Oxo-2,2,6,6-tetramethyl-1-piperidinyloxy) were assayed. Microwave dynamic nuclear polarization (DNP) spectra and solid-state (13)C polarization levels for these samples were determined. (13)C polarization levels close to 50 % were achieved for [1-(13)C]pyruvic acid at 1.15 K using the narrow electron spin resonance (ESR) linewidth free radicals trityl OX063 and BDPA, while 10-20 % (13)C polarizations were achieved using galvinoxyl, DPPH and 4-oxo-TEMPO. At this field strength free radicals with smaller ESR linewidths are still superior for DNP of (13)C as opposed to those with linewidths that exceed that of the (1)H Larmor frequency.

  16. Low-temperature dynamic nuclear polarization at 9.4 T with a 30 mW microwave source.

    Science.gov (United States)

    Thurber, Kent R; Yau, Wai-Ming; Tycko, Robert

    2010-06-01

    Dynamic nuclear polarization (DNP) can provide large signal enhancements in nuclear magnetic resonance (NMR) by transfer of polarization from electron spins to nuclear spins. We discuss several aspects of DNP experiments at 9.4 T (400 MHz resonant frequency for (1)H, 264 GHz for electron spins in organic radicals) in the 7-80K temperature range, using a 30 mW, frequency-tunable microwave source and a quasi-optical microwave bridge for polarization control and low-loss microwave transmission. In experiments on frozen glycerol/water doped with nitroxide radicals, DNP signal enhancements up to a factor of 80 are observed (relative to (1)H NMR signals with thermal equilibrium spin polarization). The largest sensitivity enhancements are observed with a new triradical dopant, DOTOPA-TEMPO. Field modulation with a 10 G root-mean-squared amplitude during DNP increases the nuclear spin polarizations by up to 135%. Dependencies of (1)H NMR signal amplitudes, nuclear spin relaxation times, and DNP build-up times on the dopant and its concentration, temperature, microwave power, and modulation frequency are reported and discussed. The benefits of low-temperature DNP can be dramatic: the (1)H spin polarization is increased approximately 1000-fold at 7 K with DNP, relative to thermal polarization at 80K. (c) 2010 Elsevier Inc. All rights reserved.

  17. Probing the hydrogen equilibrium and kinetics in zeolite imidazolate frameworks via molecular dynamics and quasi-elastic neutron scattering experiments.

    Science.gov (United States)

    Pantatosaki, Evangelia; Jobic, Hervé; Kolokolov, Daniil I; Karmakar, Shilpi; Biniwale, Rajesh; Papadopoulos, George K

    2013-01-21

    The problem of simulating processes involving equilibria and dynamics of guest sorbates within zeolitic imidazolate frameworks (ZIF) by means of molecular dynamics (MD) computer experiments is of growing importance because of the promising role of ZIFs as molecular "traps" for clean energy applications. A key issue for validating such an atomistic modeling attempt is the possibility of comparing the MD results, with real experiments being able to capture analogous space and time scales to the ones pertained to the computer experiments. In the present study, this prerequisite is fulfilled through the quasi-elastic neutron scattering technique (QENS) for measuring self-diffusivity, by elaborating the incoherent scattering signal of hydrogen nuclei. QENS and MD experiments were performed in parallel to probe the hydrogen motion, for the first time in ZIF members. The predicted and measured dynamics behaviors show considerable concentration variation of the hydrogen self-diffusion coefficient in the two topologically different ZIF pore networks of this study, the ZIF-3 and ZIF-8. Modeling options such as the flexibility of the entire matrix versus a rigid framework version, the mobility of the imidazolate ligand, and the inclusion of quantum mechanical effects in the potential functions were examined in detail for the sorption thermodynamics and kinetics of hydrogen and also of deuterium, by employing MD combined with Widom averaging towards studying phase equilibria. The latter methodology ensures a rigorous and efficient way for post-processing the dynamics trajectory, thereby avoiding stochastic moves via Monte Carlo simulation, over the large number of configurational degrees of freedom a nonrigid framework encompasses.

  18. Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Trueba, Alondra Torres; Kroon, Maaike C.; Peters, Cor J.; Moudrakovski, Igor L.; Ratcliffe, Christopher I.; Ripmeester, John A.; Alavi, Saman

    2014-01-01

    Prospective industrial applications of clathrate hydrates as materials for gas separation require further knowledge of cavity distortion, cavity selectivity, and defects induction by guest-host interactions. The results presented in this contribution show that under certain temperature conditions the guest combination of CH 3 F and a large polar molecule induces defects on the clathrate hydrate framework that allow intercage guest dynamics. 13 C NMR chemical shifts of a CH 3 F/CH 4 /TBME sH hydrate and a temperature analysis of the 2 H NMR powder lineshapes of a CD 3 F/THF sII and CD 3 F/TBME sH hydrate, displayed evidence that the populations of CH 4 and CH 3 F in the D and D ′ cages were in a state of rapid exchange. A hydrogen bonding analysis using molecular dynamics simulations on the TBME/CH 3 F and TBME/CH 4 sH hydrates showed that the presence of CH 3 F enhances the hydrogen bonding probability of the TBME molecule with the water molecules of the cavity. Similar results were obtained for THF/CH 3 F and THF/CH 4 sII hydrates. The enhanced hydrogen bond formation leads to the formation of defects in the water hydrogen bonding lattice and this can enhance the migration of CH 3 F molecules between adjacent small cages

  19. Dynamic polarization potentials in heavy ion scattering

    International Nuclear Information System (INIS)

    Wolf, R.

    1984-01-01

    In this thesis the polarization potential is calculated which is caused by several collective, strongly coupled states. In the framework of the considered model space the calculation of the polarization potential was exact, i.e. no approximations were made. For this purpose the Green function of the system had to be calculated. This led to a nonlocal polarization potential. For the better interpretation possibility and for the easier use in coupled-channel or optical-model calculations from the nonlocal potentials also equivalent potentials were constructed. The properties of the local and nonlocal potentials as shape, angular momentum, and energy dependence were discussed. Furthermore parametrizations were given, how polarization effects can be regarded in a simple way in optical-model or coupled-channel calculations. The calculations were performed for the systems 12 C+ 12 C and 16 O+ 16 O. To meet as realistic results as possible, parameters for the unperturbed potential were looked for which describe as many data as possible, like angular distributions, excitation functions, and alignment of the main channels. As unperturbed potential both folding potentials and phenomenological potentials were applied in order to study the differences in the polarization potential in the application of deep and flat potentials. (orig./HSI) [de

  20. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

    Science.gov (United States)

    Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

    2015-12-10

    Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

  1. Relativistic classical and quantum dynamics in intense crossed laser beams of various polarizations

    Directory of Open Access Journals (Sweden)

    M. Verschl

    2007-02-01

    Full Text Available The dynamics of an electron in crossed laser fields is investigated analytically. Two different standing wave configurations are compared. The counterpropagating laser waves are either linearly or circularly polarized. Both configurations have in common that there are one-dimensional trajectories on which the electron can oscillate with vanishing Lorentz force. The dynamics is analyzed for the situations when the electron moves in the vicinity of these ideal axes. If the laser intensities imply nonrelativistic electron dynamics, the system is described quantum mechanically. A semiclassical treatment renders the strongly relativistic regime accessible as well. To describe relativistic wave packets, the results of the classical analysis are employed for a Monte Carlo ensemble. This allows for a comparison of the wave packet dynamics for both configurations in the strongly relativistic regime. It is found for certain cases that relativity slows down the dynamics, i.e., for higher laser intensities, wave packet spreading and the drift away from the ideal axis of vanishing Lorentz force are shown to be increasingly suppressed.

  2. Molecular dynamics simulations of interactions between hydrogen and fusion-relevant materials

    International Nuclear Information System (INIS)

    Rooij, Dagmar de

    2010-01-01

    In a thermonuclear reactor fusion between hydrogen isotopes takes place, producing helium and energy. The so-called divertor is the part of the fusion reactor vessel where the plasma is neutralized in order to exhaust the helium. The surface plates of the divertor are subjected to high heat loads and high fluxes of energetic hydrogen and helium. In the next generation fusion device - the tokamak ITER - the expected conditions at the plates are particle fluxes exceeding 10 24 per second and square metre, particle energies ranging from 1 to 100 eV and an average heat load of 10 MW per square metre. Two materials have been identified as candidates for the ITER divertor plates: carbon and tungsten. Since there are currently no fusion devices that can create these harsh conditions, it is unknown how the materials will behave in terms of erosion and hydrogen retention. To gain more insight in the physical processes under these conditions molecular dynamics simulations have been conducted. Since diamond has been proposed as possible plasma facing material, we have studied erosion and hydrogen retention in diamond and amorphous hydrogenated carbon (a-C:H). As in experiments, diamond shows a lower erosion yield than a-C:H, however the hydrogen retention in diamond is much larger than in a-C:H and also hardly depending on the substrate temperature. This implies that simple heating of the surface is not sufficient to retrieve the hydrogen from diamond material, whereas a-C:H readily releases the retained hydrogen. So, in spite of the higher erosion yield carbon material other than diamond seems more suitable. Experiments suggest that the erosion yield of carbon material decreases with increasing flux. This was studied in our simulations. The results show no flux dependency, suggesting that the observed reduction is not a material property but is caused by external factors as, for example, redeposition of the erosion products. Our study of the redeposition showed that the

  3. Effects of hydrogen-charging on the properties of S235JR steel

    Science.gov (United States)

    Pietkun-Greber, Izabela

    2017-10-01

    The paper presents the test results of the S235JR steel susceptibility to damage under the influence of hydrogen. The test of mechanical properties was performed on the basis of a static stretch test of non-hydrogenated samples and after cathodic polarization. Electrochemical measurements for the assessment of corrosion resistance of non-hydrogenated and hydrogenated steels were carried out using open circuit potential measurement and registering of potentiodynamic polarization curves in a three-electrode measuring system. Hydrogenation was carried out for between 3 and 24 hours in a solution of 0.1 N sulfuric acid (VI) with the addition of 2 mg/dm 3 of arsenic oxide (III) at an electric current density of 10 mA/cm2. The hydrogen content in the steel before and after saturation with hydrogen was determined using the analyzer. Fracture samples after tensile test were observed using scanning electron microscope. The results of the research showed that as the hydrogen concentration in the examined steel increased (the lengthening of the saturation time), the deterioration of its mechanical and electrochemical properties occurred.

  4. Enhanced hydrogen entry into iron from 0.1 M NaOH at definite potentials

    International Nuclear Information System (INIS)

    Flis-Kabulska, I.; Flis, J.; Zakroczymski, T.

    2008-01-01

    This work aimed at explaining the enhancement of hydrogen entry into iron from alkaline solution occurring at definite potentials. Hydrogen permeation rate (HPR) through a 35-μm thick iron membrane was measured with the electrochemical technique in 0.1 M NaOH at 25 deg. C during cathodic and anodic polarizations. Enhanced HPR was observed at potentials of oxide reduction or iron oxidation, and potentials more cathodic than about -1.65 V NHE during prolonged galvanostatic polarization. XPS analysis showed that after the polarization, surface layers contained hydrated iron oxides and that amount of these products increased with the polarization time. It is suggested that the enhanced hydrogen entry can be explained by acidification of the near-metal solution due to iron oxidation and/or oxide reduction, and probably by a promoting effect of some Fe-O species. It is proposed that these effects are associated with surface layers. They can affect hydrogen entry as a source of protons in the oxide reduction, as a diffusion barrier making the near-metal acidification possible, and as a resistance causing an IR drop. Strong enhancement of HPR after prolonged galvanostatic polarizations can be associated with the formation of thick surface layers with IR drop enabling anodic oxidation of iron under these layers

  5. The RHIC polarized H{sup −} ion source

    Energy Technology Data Exchange (ETDEWEB)

    Zelenski, A., E-mail: zelenski@bnl.gov; Atoian, G.; Raparia, D.; Ritter, J.; Steski, D. [Brookhaven National Laboratory, Upton, New York 11973 (United States)

    2016-02-15

    A novel polarization technique had been successfully implemented for the Relativistic Heavy Ion Collider (RHIC) polarized H{sup −} ion source upgrade to higher intensity and polarization. In this technique, a proton beam inside the high magnetic field solenoid is produced by ionization of the atomic hydrogen beam (from external source) in the He-gaseous ionizer cell. Further proton polarization is produced in the process of polarized electron capture from the optically pumped Rb vapor. The use of high-brightness primary beam and large cross sections of charge-exchange cross sections resulted in production of high intensity H{sup −} ion beam of 85% polarization. The source very reliably delivered polarized beam in the RHIC Run-2013 and Run-2015. High beam current, brightness, and polarization resulted in 75% polarization at 23 GeV out of Alternating Gradient Synchrotron (AGS) and 60%-65% beam polarization at 100-250 GeV colliding beams in RHIC.

  6. Hydrogen bond dynamics and water structure in glucose-water solutions by depolarized Rayleigh scattering and low-frequency Raman spectroscopy

    Science.gov (United States)

    Paolantoni, Marco; Sassi, Paola; Morresi, Assunta; Santini, Sergio

    2007-07-01

    The effect of glucose on the relaxation process of water at picosecond time scales has been investigated by depolarized Rayleigh scattering (DRS) experiments. The process is assigned to the fast hydrogen bonding dynamics of the water network. In DRS spectra this contribution can be safely separated from the slower relaxation process due to the sugar. The detected relaxation time is studied at different glucose concentrations and modeled considering bulk and hydrating water contributions. As a result, it is found that in diluted conditions the hydrogen bond lifetime of proximal water molecules becomes about three times slower than that of the bulk. The effect of the sugar on the hydrogen bond water structure is investigated by analyzing the low-frequency Raman (LFR) spectrum sensitive to intermolecular modes. The addition of glucose strongly reduces the intensity of the band at 170cm-1 assigned to a collective stretching mode of water molecules arranged in cooperative tetrahedral domains. These findings indicate that proximal water molecules partially lose the tetrahedral ordering typical of the bulk leading to the formation of high density environments around the sugar. Thus the glucose imposes a new local order among water molecules localized in its hydration shell in which the hydrogen bond breaking dynamics is sensitively retarded. This work provides new experimental evidences that support recent molecular dynamics simulation and thermodynamics results.

  7. Moller Polarimetry with Atomic Hydrogen Targets

    International Nuclear Information System (INIS)

    Chudakov, Eugene; Luppov, V.

    2012-01-01

    A proposal to use polarized atomic hydrogen gas as the target for electron beam polarimetry based on the Moller scattering is described. Such a gas, stored in an ultra-cold magnetic trap, would provide a target of practically 100% polarized electrons. It is conceivable to reach a ∼0.3% systematic accuracy of the beam polarimetry with such a target. Feasibility studies for the CEBAF electron beam have been performed

  8. Solvent-dependent excited-state hydrogen transfer and intersystem crossing in 2-(2′-hydroxyphenyl)-benzothiazole

    KAUST Repository

    Aly, Shawkat Mohammede

    2015-02-12

    The excited-state intramolecular hydrogen transfer (ESIHT) of 2-(2′-hydroxyphenyl) benzothiazole (HBT) has been investigated in a series of nonpolar, polar aprotic, and polar protic solvents. A variety of state-of-the-art experimental methods were employed, including femto- and nanosecond transient absorption and fluorescence upconversion spectroscopy with broadband capabilities. We show that the dynamics and mechanism of ESIHT of the singlet excited HBT are strongly solvent-dependent. In nonpolar solvents, the data demonstrate that HBT molecules adopt a closed form stabilized by O-H⋯N chelated hydrogen bonds with no twisting angle, and the photoinduced H transfer occurs within 120 fs, leading to the formation of a keto tautomer. In polar solvents, owing to dipole-dipole cross talk and hydrogen bonding interactions, the H transfer process is followed by ultrafast nonradiative deactivation channels, including ultrafast internal conversion (IC) and intersystem crossing (ISC). This is likely to be driven by the twisting motion around the C-C bond between the hydroxyphenyl and thiazole moieties, facilitating the IC back to the enol ground state or to the keto triplet state. In addition, our femtosecond time-resolved fluorescence experiments indicate, for the first time, that the lifetime of the enol form in ACN is approximately 280 fs. This observation indicates that the solvent plays a crucial role in breaking the H bond and deactivating the excited state of the HBT. Interestingly, the broadband transient absorption and fluorescence up-conversion data clearly demonstrate that the intermolecular proton transfer from the excited HBT to the DMSO solvent is about 190 fs, forming the HBT anion excited state.

  9. Solvent-dependent excited-state hydrogen transfer and intersystem crossing in 2-(2′-hydroxyphenyl)-benzothiazole

    KAUST Repository

    Aly, Shawkat Mohammede; Usman, Anwar; Alzayer, Maytham; Hamdi, Ghada A.; Alarousu, Erkki; Mohammed, Omar F.

    2015-01-01

    The excited-state intramolecular hydrogen transfer (ESIHT) of 2-(2′-hydroxyphenyl) benzothiazole (HBT) has been investigated in a series of nonpolar, polar aprotic, and polar protic solvents. A variety of state-of-the-art experimental methods were employed, including femto- and nanosecond transient absorption and fluorescence upconversion spectroscopy with broadband capabilities. We show that the dynamics and mechanism of ESIHT of the singlet excited HBT are strongly solvent-dependent. In nonpolar solvents, the data demonstrate that HBT molecules adopt a closed form stabilized by O-H⋯N chelated hydrogen bonds with no twisting angle, and the photoinduced H transfer occurs within 120 fs, leading to the formation of a keto tautomer. In polar solvents, owing to dipole-dipole cross talk and hydrogen bonding interactions, the H transfer process is followed by ultrafast nonradiative deactivation channels, including ultrafast internal conversion (IC) and intersystem crossing (ISC). This is likely to be driven by the twisting motion around the C-C bond between the hydroxyphenyl and thiazole moieties, facilitating the IC back to the enol ground state or to the keto triplet state. In addition, our femtosecond time-resolved fluorescence experiments indicate, for the first time, that the lifetime of the enol form in ACN is approximately 280 fs. This observation indicates that the solvent plays a crucial role in breaking the H bond and deactivating the excited state of the HBT. Interestingly, the broadband transient absorption and fluorescence up-conversion data clearly demonstrate that the intermolecular proton transfer from the excited HBT to the DMSO solvent is about 190 fs, forming the HBT anion excited state.

  10. Dynamic elections and ideological polarization

    Czech Academy of Sciences Publication Activity Database

    Nunnari, S.; Zápal, Jan

    2017-01-01

    Roč. 25, č. 4 (2017), s. 505-534 ISSN 1047-1987 Institutional support: RVO:67985998 Keywords : elections * political polarization Subject RIV: AH - Economics OBOR OECD: Economic Theory Impact factor: 3.361, year: 2016

  11. Thermal reorientation of hydrogenic Pr3+ centers

    International Nuclear Information System (INIS)

    Jones, G. D.

    1996-01-01

    Sets of five multi-hydrogenic centers of both CaF 2 :Pr 3+ and SrF 2 :Pr 3 + show bleaching under selective polarized-light irradiation. Two forms of bleaching behaviour are observed. In reversible polarized bleaching, irradiation creates re-oriented equivalent centers, which can be restored to the original orientation by switching the laser polarization by 90 deg. Indefinite sequences of bleaching and recovery can be established. In photoproduct bleaching, inequivalent centers are produced, which can be reverted by subsequently selectively exciting their absorption lines. Thermal recovery of the bleached centers on warming the crystals occurs abruptly over a 5 K range around 100 K and is noteworthy in occurring at essentially identical temperatures for H - , D - and T - centers. The simplest model for this thermal recovery is thermal activation of the mobile hydrogenic ions over a double well potential barrier. An alternative model proposed by Universitaet Regensburg requires the involvement of high frequency excitations in scattering processes for surmounting the barrier

  12. Noise-induced polarization switching in complex networks

    Science.gov (United States)

    Haerter, Jan O.; Díaz-Guilera, Albert; Serrano, M. Ángeles

    2017-04-01

    The combination of bistability and noise is ubiquitous in complex systems, from biology to social interactions, and has important implications for their functioning and resilience. Here we use a simple three-state dynamical process, in which nodes go from one pole to another through an intermediate state, to show that noise can induce polarization switching in bistable systems if dynamical correlations are significant. In large, fully connected networks, where dynamical correlations can be neglected, increasing noise yields a collapse of bistability to an unpolarized configuration where the three possible states of the nodes are equally likely. In contrast, increased noise induces abrupt and irreversible polarization switching in sparsely connected networks. In multiplexes, where each layer can have a different polarization tendency, one layer is dominant and progressively imposes its polarization state on the other, offsetting or promoting the ability of noise to switch its polarization. Overall, we show that the interplay of noise and dynamical correlations can yield discontinuous transitions between extremes, which cannot be explained by a simple mean-field description.

  13. Dynamic elections and ideological polarization

    Czech Academy of Sciences Publication Activity Database

    Nunnari, S.; Zápal, Jan

    2017-01-01

    Roč. 25, č. 4 (2017), s. 505-534 ISSN 1047-1987 Institutional support: Progres-Q24 Keywords : elections * political polarization Subject RIV: AH - Economics OBOR OECD: Economic Theory Impact factor: 3.361, year: 2016

  14. 1H-NMR and photochemically-induced dynamic nuclear polarization studies on bovine pancreatic phospholipase A2

    NARCIS (Netherlands)

    Egmond, M.R.; Slotboom, A.J.; Haas, G.H. de; Dijkstra, Klaas; Kaptein, R.

    1980-01-01

    Proton-NMR resonances of trytophan 3 and tyrosine 69 in bovine pancreatic phospholipase A2, its pro-enzyme and in Ala1-transaminated protein were assigned using photochemically-induced dynamic nuclear polarization (photo-CIDNP) as such or in combination with spin-echo measurements. In addition

  15. Spin dynamics in polarized neutron interferometry

    International Nuclear Information System (INIS)

    Buchelt, R.J.

    2000-05-01

    Since its first implementation in 1974, perfect crystal neutron interferometry has become an extremely successful method applicable to a variety of research fields. Moreover, it proved as an illustrative and didactically valuable experiment for the demonstration of the fundamental principles of quantum mechanics, the neutron being an almost ideal probe for the detection of various effects, as it interacts by all four forces of nature. For instance, the first experimental verification of the 4-pi-periodicity of spinor wave functions was performed with perfect crystal neutron interferometry, and it remains the only method known which demonstrates the quantum mechanical wave-particle-duality of massive particles at a macroscopic separation of the coherent matter waves of several centimeters. A particular position is taken herein by polarized neutron interferometry, which as a collective term comprises all techniques and experiments which not only aim at the coherent splitting and macroscopic separation of neutron beams in the interferometer with the purpose of their separate treatment, but which aim to do so with explicit employment of the spin-magnetic properties of the neutron as a fermion. Remarkable aspects may arise, for example, if nuclear and magnetic potentials are concurrently applied to a partial beam of the interferometer: among other results, it is found that - in perfect agreement to the theoretical predictions - the neutron beam leaving the interferometer features non-zero polarization, even if the incident neutron beam, and hence either of the partial beams, is unpolarized. The main emphasis of the present work lies on the development of an appropriate formalism that describes the effect of simultaneous occurrence of nuclear and magnetic interaction on the emerging intensity and polarization for an arbitrary number of sequential magnetic regions, so-called domains. The confrontation with subtle theoretical problems was inevitable during the experimental

  16. Recent developments in laser-driven polarized sources

    International Nuclear Information System (INIS)

    Young, L.; Coulter, K.P.; Holt, R.J.; Kinney, E.R.; Kowalczyk, R.S.; Potterveld, D.H.; Zghiche, A.

    1990-01-01

    Recent progress in the performance of laser-driven sources of polarized hydrogen and deuterium is described. The current status of the prototype source, I = 2.5 x 10 17 s -1 , polarization = 0.29 (including atomic fraction), is comparable to classical Stern-Gerlach sources. A scheme to improve source performance by approximately an order of magnitude, using a combination of optical-pumping spin-exchange and RF transitions, is outlined. 8 refs., 2 figs., 1 tab

  17. Polarized proton beams

    International Nuclear Information System (INIS)

    Roser, T.

    1995-01-01

    The acceleration of polarized proton beams in circular accelerators is complicated by the presence of numerous depolarizing spin resonances. Careful and tedious minimization of polarization loss at each of these resonances allowed acceleration of polarized proton beams up to 22 GeV. It has been the hope that Siberian Snakes, which are local spin rotators inserted into ring accelerators, would eliminate these resonances and allow acceleration of polarized beams with the same ease and efficiency that is now routine for unpolarized beams. First tests at IUCF with a full Siberian Snake showed that the spin dynamics with a Snake can be understood in detail. The author now has results of the first tests of a partial Siberian Snake at the AGS, accelerating polarized protons to an energy of about 25 GeV. These successful tests of storage and acceleration of polarized proton beams open up new possibilities such as stored polarized beams for internal target experiments and high energy polarized proton colliders

  18. Water’s dual nature and its continuously changing hydrogen bonds

    International Nuclear Information System (INIS)

    Henchman, Richard H

    2016-01-01

    A model is proposed for liquid water that is a continuum between the ordered state with predominantly tetrahedral coordination, linear hydrogen bonds and activated dynamics and a disordered state with a continuous distribution of multiple coordinations, multiple types of hydrogen bond, and diffusive dynamics, similar to that of normal liquids. Central to water’s heterogeneous structure is the ability of hydrogen to donate to either one acceptor in a conventional linear hydrogen bond or to multiple acceptors as a furcated hydrogen. Linear hydrogen bonds are marked by slow, activated kinetics for hydrogen-bond switching to more crowded acceptors and sharp first peaks in the hydrogen-oxygen radial distribution function. Furcated hydrogens, equivalent to free, broken, dangling or distorted hydrogens, have barrierless, rapid kinetics and poorly defined first peaks in their hydrogen-oxygen radial distribution function. They involve the weakest donor in a local excess of donors, such that barrierless whole-molecule vibration rapidly swaps them between the linear and furcated forms. Despite the low number of furcated hydrogens and their transient existence, they are readily created in a single hydrogen-bond switch and free up the dynamics of numerous surrounding molecules, bringing about the disordered state. Hydrogens in the ordered state switch with activated dynamics to make the non-tetrahedral coordinations of the disordered state, which can also combine to make the ordered state. Consequently, the ordered and disordered states are both connected by diffusive dynamics and differentiated by activated dynamics, bringing about water’s continuous heterogeneity. (paper)

  19. Measurement of pzz of the laser-driven polarized deuterium target

    International Nuclear Information System (INIS)

    Jones, C.E.; Coulter, K.P.; Holt, R.J.; Poelker, M.; Potterveld, D.P.; Kowalczyk, R.S.; Buchholz, M.; Neal, J.; van den Brand, J.F.J.

    1993-01-01

    The question of whether nuclei are polarized as a result of H-H (D-D) spin-exchange collisions within the relatively dense gas of a laser-driven source of polarized hydrogen (deuterium) can be addressed directly by measuring the nuclear polarization of atoms from the source. The feasibility of using a polarimeter based on the D + T → n + 4 He reaction to measure the tensor polarization of deuterium in an internal target fed by the laser-driven source has been tested. The device and the measurements necessary to test the spin-exchange polarization theory are described

  20. Spatio-temporal dynamics of an active, polar, viscoelastic ring.

    Science.gov (United States)

    Marcq, Philippe

    2014-04-01

    Constitutive equations for a one-dimensional, active, polar, viscoelastic liquid are derived by treating the strain field as a slow hydrodynamic variable. Taking into account the couplings between strain and polarity allowed by symmetry, the hydrodynamics of an active, polar, viscoelastic body include an evolution equation for the polarity field that generalizes the damped Kuramoto-Sivashinsky equation. Beyond thresholds of the active coupling coefficients between the polarity and the stress or the strain rate, bifurcations of the homogeneous state lead first to stationary waves, then to propagating waves of the strain, stress and polarity fields. I argue that these results are relevant to living matter, and may explain rotating actomyosin rings in cells and mechanical waves in epithelial cell monolayers.

  1. Polarized epithermal neutron spectrometer at KENS

    International Nuclear Information System (INIS)

    Kohgi, M.

    1983-01-01

    A spectrometer employing a white, epithermal, polarized neutron beam is under construction at KENS. The neutron polarization is achieved by passage through a dynamically polarized proton filter (DPPF). The results of the test experiments show that the DPPF method is promising in obtaining polarized epithermal neutron beam. The basic design of the spectrometer is described

  2. Eikonal form of the dynamic polarization potential and its application to the scattering of exotic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Canto, L F; Donangelo, R [Universidade Federal do Rio de Janeiro, RJ (Brazil). Inst. de Fisica; Hussein, M S [Sao Paulo Univ. (Brazil). Inst. de Fisica

    1991-07-01

    The eikonal theory of the dynamic polarization potential (DDP) is developed. Application to the scattering of loosely bound exotic nuclei is made. In particular, the effect of our DPP on the scattering of {sup 11}Li+{sup 12}C at 85 AxMeV is discussed. (orig.).

  3. Low-temperature dynamic nuclear polarization with helium-cooled samples and nitrogen-driven magic-angle spinning.

    Science.gov (United States)

    Thurber, Kent; Tycko, Robert

    2016-03-01

    We describe novel instrumentation for low-temperature solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS), focusing on aspects of this instrumentation that have not been described in detail in previous publications. We characterize the performance of an extended interaction oscillator (EIO) microwave source, operating near 264 GHz with 1.5 W output power, which we use in conjunction with a quasi-optical microwave polarizing system and a MAS NMR probe that employs liquid helium for sample cooling and nitrogen gas for sample spinning. Enhancement factors for cross-polarized (13)C NMR signals in the 100-200 range are demonstrated with DNP at 25K. The dependences of signal amplitudes on sample temperature, as well as microwave power, polarization, and frequency, are presented. We show that sample temperatures below 30K can be achieved with helium consumption rates below 1.3 l/h. To illustrate potential applications of this instrumentation in structural studies of biochemical systems, we compare results from low-temperature DNP experiments on a calmodulin-binding peptide in its free and bound states. Published by Elsevier Inc.

  4. On dewetting dynamics of solid films of hydrogen isotopes and its influence on tritium β spectroscopy

    International Nuclear Information System (INIS)

    Fleischmann, L.; Bonn, J.; Bornschein, B.; Otten, E.W.; Przyrembel, M.; Weinheimer, Ch.

    2000-01-01

    The dewetting dynamics of solid films of hydrogen isotopes, quench-condensed on a graphite substrate, was measured at various temperatures below desorption by observing the stray light from the film. A schematic model describing the dewetting process by surface diffusion is presented, which agrees qualitatively with our data. The activation energies of different hydrogen isotopes for surface diffusion were determined. The time constant for dewetting of a quench-condensed T 2 film at the working temperature of 1.86 K of the mainz neutrino mass experiment was extrapolated. (orig.)

  5. Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan); Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ando, Koji [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan)

    2015-11-07

    Nuclear quantum effects play a dominant role in determining the phase diagram of H{sub 2}. With a recently developed quantum molecular dynamics simulation method, we examine dynamical and structural characters of solid H{sub 2} under vapor pressure, demonstrating the difference from liquid and high-pressure solid H{sub 2}. While stable hexagonal close-packed lattice structures are reproduced with reasonable lattice phonon frequencies, the most stable adjacent configuration exhibits a zigzag structure, in contrast with the T-shape liquid configuration. The periodic angular distributions of H{sub 2} molecules indicate that molecules are not a completely free rotor in the vapor-pressure solid reflecting asymmetric potentials from surrounding molecules on adjacent lattice sites. Discrete jumps of librational and H–H vibrational frequencies as well as H–H bond length caused by structural rearrangements under vapor pressure effectively discriminate the liquid and solid phases. The obtained dynamical and structural information of the vapor-pressure H{sub 2} solid will be useful in monitoring thermodynamic states of condensed hydrogens.

  6. Functional Dynamics of Hexameric Helicase Probed by Hydrogen Exchange and Simulation

    Science.gov (United States)

    Radou, Gaël; Dreyer, Frauke N.; Tuma, Roman; Paci, Emanuele

    2014-01-01

    The biological function of large macromolecular assemblies depends on their structure and their dynamics over a broad range of timescales; for this reason, it is a significant challenge to investigate these assemblies using conventional experimental techniques. One of the most promising experimental techniques is hydrogen-deuterium exchange detected by mass spectrometry. Here, we describe to our knowledge a new computational method for quantitative interpretation of deuterium exchange kinetics and apply it to a hexameric viral helicase P4 that unwinds and translocates RNA into a virus capsid at the expense of ATP hydrolysis. Room-temperature dynamics probed by a hundred nanoseconds of all-atom molecular dynamics simulations is sufficient to predict the exchange kinetics of most sequence fragments and provide a residue-level interpretation of the low-resolution experimental results. The strategy presented here is also a valuable tool to validate experimental data, e.g., assignments, and to probe mechanisms that cannot be observed by x-ray crystallography, or that occur over timescales longer than those that can be realistically simulated, such as the opening of the hexameric ring. PMID:25140434

  7. Near equilibrium dynamics and one-dimensional spatial—temporal structures of polar active liquid crystals

    International Nuclear Information System (INIS)

    Yang Xiao-Gang; Wang Qi; Forest, M. Gregory

    2014-01-01

    We systematically explore near equilibrium, flow-driven, and flow-activity coupled dynamics of polar active liquid crystals using a continuum model. Firstly, we re-derive the hydrodynamic model to ensure the thermodynamic laws are obeyed and elastic stresses and forces are consistently accounted. We then carry out a linear stability analysis about constant steady states to study near equilibrium dynamics around the steady states, revealing long-wave instability inherent in this model system and how active parameters in the model affect the instability. We then study model predictions for one-dimensional (1D) spatial—temporal structures of active liquid crystals in a channel subject to physical boundary conditions. We discuss the model prediction in two selected regimes, one is the viscous stress dominated regime, also known as the flow-driven regime, while the other is the full regime, in which all active mechanisms are included. In the viscous stress dominated regime, the polarity vector is driven by the prescribed flow field. Dynamics depend sensitively on the physical boundary condition and the type of the driven flow field. Bulk-dominated temporal periodic states and spatially homogeneous states are possible under weak anchoring conditions while spatially inhomogeneous states exist under strong anchoring conditions. In the full model, flow-orientation interaction generates a host of planar as well as out-of-plane spatial—temporal structures related to the spontaneous flows due to the molecular self-propelled motion. These results provide contact with the recent literature on active nematic suspensions. In addition, symmetry breaking patterns emerge as the additional active viscous stress due to the polarity vector is included in the force balance. The inertia effect is found to limit the long-time survival of spatial structures to those with small wave numbers, i.e., an asymptotic coarsening to long wave structures. A rich set of mechanisms for generating

  8. Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate

    Science.gov (United States)

    Brehm, Martin; Sebastiani, Daniel

    2018-05-01

    To investigate the structure and dynamics of small ionic liquid droplets in gas phase, we performed a DFT-based ab initio molecular dynamics study of several 1-ethyl-3-methylimidazolium acetate clusters in vacuum as well as a bulk phase simulation. We introduce an unbiased criterion for average droplet diameter and density. By extrapolation of the droplet densities, we predict the experimental bulk phase density with a deviation of only a few percent. The hydrogen bond geometry between cations and anions is very similar in droplets and bulk, but the hydrogen bond dynamics is significantly slower in the droplets, becoming slower with increasing system size, with hydrogen bond lifetimes up to 2000 ps. From a normal mode analysis of the trajectories, we identify the modes of the ring proton C-H stretching, which are strongly affected by hydrogen bonding. From analyzing these, we find that the hydrogen bond becomes weaker with increasing system size. The cations possess an increased concentration inside the clusters, whereas the anions show an excess concentration on the outside. Almost all anions point towards the droplet center with their carboxylic groups. Ring stacking is found to be a very important structural motif in the droplets (as in the bulk), but side chain interactions are only of minor importance. By using Voronoi tessellation, we define the exposed droplet surface and find that it consists mainly of hydrogen atoms from the cation's and anion's methyl and ethyl groups. Polar atoms are rarely found on the surface, such that the droplets appear completely hydrophobic on the outside.

  9. Utilization of the molecular dynamic to study the effect of hydrogen in the stress corrosion

    International Nuclear Information System (INIS)

    Arnoux, P.

    2007-01-01

    Many microscopic and theoretical models of stress corrosion have been proposed, in particularly to explain the grain boundary cracking of stainless steels and nickel base. In this work calculus of molecular dynamic have been used to propose a mechanism of stress corrosion at the atomic scale. The author aims to reproduce, by molecular dynamic, the mechanism of an open crack in irradiated stainless steel in PWR reactor and show that the growth of the oxide at the crack back produce hydrogen. (A.L.B.)

  10. Magnetic field effects on ultrafast lattice compression dynamics of Si(111) crystal when excited by linearly-polarized femtosecond laser pulses

    Science.gov (United States)

    Hatanaka, Koji; Odaka, Hideho; Ono, Kimitoshi; Fukumura, Hiroshi

    2007-03-01

    Time-resolved X-ray diffraction measurements of Si (111) single crystal are performed when excited by linearly-polarized femtosecond laser pulses (780 nm, 260 fs, negatively-chirped, 1 kHz) under a magnetic field (0.47 T). Laser fluence on the sample surface is 40 mJ/cm^2, which is enough lower than the ablation threshold at 200 mJ/cm^2. Probing X-ray pulses of iron characteristic X-ray lines at 0.193604 and 0.193998 nm are generated by focusing femtosecond laser pulses onto audio-cassette tapes in air. Linearly-polarized femtosecond laser pulse irradiation onto Si(111) crystal surface induces transient lattice compression in the picosecond time range, which is confirmed by transient angle shift of X-ray diffraction to higher angles. Little difference of compression dynamics is observed when the laser polarization is changed from p to s-pol. without a magnetic field. On the other hand, under a magnetic field, the lattice compression dynamics changes when the laser is p-polarized which is vertical to the magnetic field vector. These results may be assigned to photo-carrier formation and energy-band distortion.

  11. Overhauser shift and dynamic nuclear polarization on carbon fibers

    Science.gov (United States)

    Herb, Konstantin; Denninger, Gert

    2018-06-01

    We report on the first experimental magnetic resonance determination of the coupling between electrons and nuclear spins (1H, 13C) in carbon fibers. Our results strongly support the assumption that the electronic spins are delocalized on graphene like structures in the fiber. The coupling between these electrons and the nuclei of the lattice results in dynamic nuclear polarization of the nuclei (DNP), enabling very sensitive NMR experiments on these nuclear spins. For possible applications of graphene in spintronics devices the coupling between nuclei and electrons is essential. We were able to determine the interactions down to 30 × 10-9(30 ppb) . We were even able to detect the coupling of the electrons to 13C (in natural abundance). These experiments open the way for a range of new double resonance investigations with possible applications in the field of material science.

  12. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

    Science.gov (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  13. Generation of intense spin-polarized electron beams at the electron accelerator facility ELSA

    International Nuclear Information System (INIS)

    Heiliger, Dominik

    2014-08-01

    The inverted source of polarized electrons at the electron accelerator ELSA in Bonn routinely provides a pulsed and low energetic beam of polarized electrons (100 mA, 48 keV) by irradiating a GaAs strained-layer superlattice photocathode with laser light. Due to the beam energy of 48 keV the beam transport to the linear accelerator is strongly space charge dominated and the actual beam current has an impact on the beam dynamics. Thus, the optics of the transfer line to the linear accelerator must be optimized with respect to the chosen beam intensity. An intensity upgrade including numerical simulations of the beam transport as well as a generation and a transport of a beam current of nearly 200 mA was successfully operated. In order to enhance the reliability and uptime of the source, a new extreme high vacuum load lock system was installed and commissioned. It consists of an activation chamber for heat cleaning of the photocathodes and activation with cesium and oxygen, a storage in which different types of photocathodes can be stored and a loading chamber in which an atomic hydrogen source is used to remove nearly any remaining surface oxidation. The new cleaning procedure with atomic hydrogen was investigated regarding its potential to restore the initial quantum efficiency of the photocathode after many activations.

  14. Femtosecond study of the effects of ions and hydrophobes on the dynamics of water.

    Science.gov (United States)

    van der Post, Sietse T; Tielrooij, Klaas-Jan; Hunger, Johannes; Backus, Ellen H G; Bakker, Huib J

    2013-01-01

    We study the effects of ions and hydrophobic molecular groups on the orientational dynamics of water using THz dielectric relaxation (THz-DR) and polarization-resolved femtosecond infrared (fs-IR) pump-probe spectroscopy. We measure the dynamics of water in solutions of NaI, NaCl, CsCl, guanidinium chloride (GndCl) and tetramethyl guanidinium chloride (TMGndCl) of different the static dipoles of their surrounding water molecules. With fs-IR we find that concentrations. With THz-DR we observe that strongly hydrated cations align the OD groups that form hydrogen bonds to halide anions reorient with two distinct time constants of 2 +/- 0.3 ps and 9 +/- 1 ps. The fast process is assigned to a wobbling motion of the OD group that keeps the hydrogen bond with the anion intact. The amplitude of this wobbling motion depends on the nature of both the anion and the counter cation. The replacement of four of the six hydrogen atoms of the weakly hydrated cation guanidinium by hydrophobic methyl groups leads to an exceptionally strong slowing down of the water dynamics. Hydrophobic groups thus appear to have a much stronger effect on the dynamics of water than ions. These findings give new insights in the mechanism of protein denaturation by GndCl and TMGndCl.

  15. Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day.

    Science.gov (United States)

    Albert, Brice J; Pahng, Seong Ho; Alaniva, Nicholas; Sesti, Erika L; Rand, Peter W; Saliba, Edward P; Scott, Faith J; Choi, Eric J; Barnes, Alexander B

    2017-10-01

    Cryogenic sample temperatures can enhance NMR sensitivity by extending spin relaxation times to improve dynamic nuclear polarization (DNP) and by increasing Boltzmann spin polarization. We have developed an efficient heat exchanger with a liquid nitrogen consumption rate of only 90L per day to perform magic-angle spinning (MAS) DNP experiments below 85K. In this heat exchanger implementation, cold exhaust gas from the NMR probe is returned to the outer portion of a counterflow coil within an intermediate cooling stage to improve cooling efficiency of the spinning and variable temperature gases. The heat exchange within the counterflow coil is calculated with computational fluid dynamics to optimize the heat transfer. Experimental results using the novel counterflow heat exchanger demonstrate MAS DNP signal enhancements of 328±3 at 81±2K, and 276±4 at 105±2K. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. Large enhancement of deuteron polarization with frequency modulated microwaves

    CERN Document Server

    AUTHOR|(CDS)2067425; Arik, S; Arvidson, A; Badelek, B; Ballintijn, M K; Bardin,; Baum, G; Berglund, P; Betev, L; Birda, I G; Birsa, R; Bjrkholm, P; Bonner, B E; de Botton, N; Boutemeur, M; Bradamante, Franco; Bressan, A; Brullc, A; Buchanan, J; Bültmann, S; Burtin, E; Cavata, C; Chen, J P; Clement, J; Clocchiatti, M; Corcoran, M D; Crabb, D; Cranshaw, J; Çuhadar-Dönszelmann, T; Deshpande, S; Dalla Torre, A; Van Dantzig, R; Dhawan, S; Dulya, C; Dyring, A; Eichblatt, S; Faivre, Jean-Claude; Fasching, D; Day, D; Feinstein, F; Fernández, C; Frois, B; Garabatos, C; Garzón, J A; Gaussiran, T; Giorgi, M; von Goeler, E; Goloutvin, Igor A; Gómez, A; Gracia, G; De Groot, N; Grosse-Perdekamp, M; Gülmez, E; Hasegawa, T; Hautle, P; Hayashi, N; Heusch, C A; Horikawa, D; von Harrach, N; Hughes, V W; Igo, G; Ishimoto, S; Iwata, T; De Jong, M; Kabu, E M; Kageya, T; Kaiser, R; Karev, A; Kessler, H J; Ketel, T J; Kiryushin, Yu T; Kishi, A; Kisselev, Yu; Klostermann, L; Krämer, Dietrich; Kukhtin, V; Kyynarinen, J; Lamanna, M; Landgraf, U; Lau, V; Krivokhijinea, K; Layda, T; Le Go, J M; Lehár, F; de Lesquen, A; Lichtenstadt, J; Lindqvist, T; Litmaath, M; López-Ponte, S; Loewe, M; Magnon, A; Mallot, G K; Marie, F; Martin, A; Martino, J; Matsuda, T; Mayes, B; McCarthy, J S; van Middelkoop, K; Medved, G; Miller, D; Mitchell, J; Mori, K; Moromisato, J; Mutchler, G S; Nagaitsev, A; Nassalski, J; Naumann, Lutz; Neganov, B; Niinikoski, T O; Oberski, J E J; Ogawa, A; Okumi, S; Ozben, C S; Penzo, Aldo L; Pérez, C A; Perrot-Kunne, F; Piegaia, R; Pinsky, L; Platchkov, S; Pló, M; Pose, D; Postma, D; Peshekhonov, H; Pretz, J; Pussieux, T; Pyrlik, J; Reyhancan, I; Rieubland, Jean Michel; Rijllart, A; Roberts, J B; Rock, S E; Rodríguez, M; Rondio, E; Rondon, O; Ropelewski, Leszek; Rosado, A; Sabo, I; Saborido, J; Salvato, G; Sandacz, A; Sanders, D; Savin, I; Schiavon, Paolo; Schüler, K P; Segel, R; Seitz, R; Semertzidis, Y; Sergeev, S; Sever, F; Shanahan, P; Sichtermann, E P; Smirnov, G; Staude, A; Steinmetz, A; Stuhrmann, H; Teichert, K M; Tessarotto, F; Thiel, W; Velasco, M; Vogt, J; Voss, R; Weinstein, R; Whitten, C; Willumeit, R; Windmolders, R; Wislicki, W; Witzmann, A; Yañez, A; Zanetti, A M; Zhao, J; Zamiatin, N I

    1996-01-01

    We report a large enhancement of 1.7 in deuteron polarization up to values of 0.6 due to frequency modulation of the polarizing microwaves in a two liters polarized target using the method of dynamic nuclear polarization. This target was used during a deep inelastic polarized muon-deuteron scattering experiment at CERN. Measurements of the electron paramagnetic resonance absorption spectra show that frequency modulation gives rise to additional microwave absorption in the spectral wings. Although these results are not understood theoretically, they may provide a useful testing ground for the deeper understanding of dynamic nuclear polarization.

  17. Hole dynamics and spin currents after ionization in strong circularly polarized laser fields

    International Nuclear Information System (INIS)

    Barth, Ingo; Smirnova, Olga

    2014-01-01

    We apply the time-dependent analytical R-matrix theory to develop a movie of hole motion in a Kr atom upon ionization by strong circularly polarized field. We find rich hole dynamics, ranging from rotation to swinging motion. The motion of the hole depends on the final energy and the spin of the photoelectron and can be controlled by the laser frequency and intensity. Crucially, hole rotation is a purely non-adiabatic effect, completely missing in the framework of quasistatic (adiabatic) tunneling theories. We explore the possibility to use hole rotation as a clock for measuring ionization time. Analyzing the relationship between the relative phases in different ionization channels we show that in the case of short-range electron-core interaction the hole is always initially aligned along the instantaneous direction of the laser field, signifying zero delays in ionization. Finally, we show that strong-field ionization in circular fields creates spin currents (i.e. different flow of spin-up and spin-down density in space) in the ions. This phenomenon is intimately related to the production of spin-polarized electrons in strong laser fields Barth and Smirnova (2013 Phys. Rev. A 88 013401). We demonstrate that rich spin dynamics of electrons and holes produced during strong field ionization can occur in typical experimental conditions and does not require relativistic intensities or strong magnetic fields. (paper)

  18. Dynamic nuclear polarization methods in solids and solutions to explore membrane proteins and membrane systems.

    Science.gov (United States)

    Cheng, Chi-Yuan; Han, Songi

    2013-01-01

    Membrane proteins regulate vital cellular processes, including signaling, ion transport, and vesicular trafficking. Obtaining experimental access to their structures, conformational fluctuations, orientations, locations, and hydration in membrane environments, as well as the lipid membrane properties, is critical to understanding their functions. Dynamic nuclear polarization (DNP) of frozen solids can dramatically boost the sensitivity of current solid-state nuclear magnetic resonance tools to enhance access to membrane protein structures in native membrane environments. Overhauser DNP in the solution state can map out the local and site-specific hydration dynamics landscape of membrane proteins and lipid membranes, critically complementing the structural and dynamics information obtained by electron paramagnetic resonance spectroscopy. Here, we provide an overview of how DNP methods in solids and solutions can significantly increase our understanding of membrane protein structures, dynamics, functions, and hydration in complex biological membrane environments.

  19. Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

    Energy Technology Data Exchange (ETDEWEB)

    Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)

    2014-12-21

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.

  20. Self adaptive internal combustion engine control for hydrogen mixtures using piezoelectric transducers for dynamic cylinder pressure monitoring

    Energy Technology Data Exchange (ETDEWEB)

    Courteau, R.; Bose, T.K. [Quebec Univ., Trois-Rivieres, PQ (Canada). Institut de recherche sur l' hydrogene

    2004-07-01

    Hydrogen internal combustion engine research at the Hydrogen Research Institute includes the following infrastructure: a 20 square metre test cell, an engine preparation room, a 150 hp dynamometer, exhaust gas analysers and a hydrogen supply. The goal of the research is to develop internal combustion engine technologies that can use hydrogen as a fuel without knocking, backfires, excessive engine wear, and with low emissions. As well as hydrogen, fuels such as biogas are also investigated. Technologies under investigation include adaptive control algorithms, as well as advanced sensors and actuators. The latter include piezolelectrics, optical fibres, nitrogen oxide detectors, and chemical composition detectors. Developments include microprocessor-controlled injection and ignition control systems for both single cylinder and multicylinder engines. Research on the influence of fuel composition on best ignition timing is presented. There is also dynamic cylinder pressure monitoring to prevent knocking make engine state assessments and perform engine calibration. Piezoelectric cylinder pressure sensors are employed, either integrated with the spark plugs, or stand-alone, inserted through separate holes through the cylinder head. tabs, figs.

  1. Modeling of hydrogen desorption from tungsten surface

    Energy Technology Data Exchange (ETDEWEB)

    Guterl, J., E-mail: jguterl@ucsd.edu [University of California, San Diego, La Jolla, CA 92093 (United States); Smirnov, R.D. [University of California, San Diego, La Jolla, CA 92093 (United States); Krasheninnikov, S.I. [University of California, San Diego, La Jolla, CA 92093 (United States); Nuclear Research National University MEPhI, Moscow 115409 (Russian Federation); Uberuaga, B.; Voter, A.F.; Perez, D. [Los Alamos National Laboratory, Los Alamos, NM 8754 (United States)

    2015-08-15

    Hydrogen retention in metallic plasma-facing components is among key-issues for future fusion devices. For tungsten, which has been chosen as divertor material in ITER, hydrogen desorption parameters experimentally measured for fusion-related conditions show large discrepancies. In this paper, we therefore investigate hydrogen recombination and desorption on tungsten surfaces using molecular dynamics simulations and accelerated molecular dynamics simulations to analyze adsorption states, diffusion, hydrogen recombination into molecules, and clustering of hydrogen on tungsten surfaces. The quality of tungsten hydrogen interatomic potential is discussed in the light of MD simulations results, showing that three body interactions in current interatomic potential do not allow to reproduce hydrogen molecular recombination and desorption. Effects of surface hydrogen clustering on hydrogen desorption are analyzed by introducing a kinetic model describing the competition between surface diffusion, clustering and recombination. Different desorption regimes are identified and reproduce some aspects of desorption regimes experimentally observed.

  2. Magnetic field vector and electron density diagnostics from linear polarization measurements in 14 solar prominences

    Science.gov (United States)

    Bommier, V.

    1986-01-01

    The Hanle effect is the modification of the linear polarization parameters of a spectral line due to the effect of the magnetic field. It has been successfully applied to the magnetic field vector diagnostic in solar prominences. The magnetic field vector is determined by comparing the measured polarization to the polarization computed, taking into account all the polarizing and depolarizing processes in line formation and the depolarizing effect of the magnetic field. The method was applied to simultaneous polarization measurements in the Helium D3 line and in the hydrogen beta line in 14 prominences. Four polarization parameters are measured, which lead to the determination of the three coordinates of the magnetic field vector and the electron density, owing to the sensitivity of the hydrogen beta line to the non-negligible effect of depolarizing collisions with electrons and protons of the medium. A mean value of 1.3 x 10 to the 10th power cu. cm. is derived in 14 prominences.

  3. Michel Borghini as a Mentor and Father of the Theory of Polarization in Polarized Targets

    Science.gov (United States)

    de Boer, Wim

    2016-02-01

    This paper is a contribution to the memorial session for Michel Borghini at the Spin 2014 conference in Bejing, honoring his pivotal role for the development of polarized targets in high energy physics. Borghini proposed for the first time the correct mechanism for dynamic polarization in polarized targets using organic materials doped with free radicals. In these amorphous materials the spin levels are broadened by spin-spin interactions and g-factor anisotropy, which allows a high dynamic polarization of nuclei by cooling of the spin-spin interaction reservoir. In this contribution I summarize the experimental evidence for this mechanism. These pertinent experiments were done at CERN in the years 1971 - 1974, when I was a graduate student under the guidance of Michel Borghini. I finish by shortly describing how Borghini’s spin temperature theory is now applied in cancer therapy.

  4. A COMPREHENSIVE STUDY OF HYDROGEN ADSORBING TO AMORPHOUS WATER ICE: DEFINING ADSORPTION IN CLASSICAL MOLECULAR DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C. [Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, GA 30602 (United States)

    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 (H{sub 2}) 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. Dynamical nuclear spin polarization induced by electronic current through double quantum dots

    International Nuclear Information System (INIS)

    Lopez-Monis, Carlos; Platero, Gloria; Inarrea, Jesus

    2011-01-01

    We analyse electron-spin relaxation in electronic transport through coherently coupled double quantum dots (DQDs) in the spin blockade regime. In particular, we focus on hyperfine (HF) interaction as the spin-relaxation mechanism. We pay special attention to the effect of the dynamical nuclear spin polarization induced by the electronic current on the nuclear environment. We discuss the behaviour of the electronic current and the induced nuclear spin polarization versus an external magnetic field for different HF coupling intensities and interdot tunnelling strengths. We take into account, for each magnetic field, all HF-mediated spin-relaxation processes coming from different opposite spin level approaches. We find that the current as a function of the external magnetic field shows a peak or a dip and that the transition from a current dip to a current peak behaviour is obtained by decreasing the HF coupling or by increasing the interdot tunnelling strength. We give a physical picture in terms of the interplay between the electrons tunnelling out of the DQD and the spin-flip processes due to the nuclear environment.

  6. Characteristics of hydrogen evolution and oxidation catalyzed by Desulfovibrio caledoniensis biofilm on pyrolytic graphite electrode

    International Nuclear Information System (INIS)

    Yu Lin; Duan Jizhou; Zhao Wei; Huang Yanliang; Hou Baorong

    2011-01-01

    Highlights: → The sulphate-reducing bacteria (SRB) have the ability to catalyze the hydrogen evolution and oxidation on pyrolytic graphite electrode. → The SRB biofilm decreases the overpotential and electron transfer resistance by the CV and EIS detection. → The SRB biofilm can transfer electrons to the 0.24 V polarized pyrolytic graphite electrode and the maximum current is 0.035 mA, which is attributed to SRB catalyzed hydrogen oxidation. → The SRB biofilm also can obtain electron from the -0.61 V polarized PGE to catalyze the hydrogen evolution. - Abstract: Hydrogenase, an important electroactive enzyme of sulphate-reducing bacteria (SRB), has been discovered having the capacity to connect its activity to solid electrodes by catalyzing hydrogen evolution and oxidation. However, little attention has been paid to similar electroactive characteristics of SRB. In this study, the electroactivities of pyrolytic graphite electrode (PGE) coated with SRB biofilm were investigated. Two corresponding redox peaks were observed by cyclic voltammetry detection, which were related to the hydrogen evolution and oxidation. Moreover, the overpotential for the reactions decreased by about 0.2 V in the presence of the SRB biofilm. When the PGE coated with the SRB biofilm was polarized at 0.24 V (vs. SHE), an oxidation current related to the hydrogen oxidation was found. The SRB biofilm was able to obtain electrons from the -0.61 V (vs. SHE) polarized PGE to form hydrogen, and the electron transfer resistance also decreased with the formation of SRB biofilm, as measured by the non-destructive electrochemical impendence spectroscopy detection. It was concluded that the hydrogen evolution and oxidation was an important way for the electron transfer between SRB biofilm and solid electrode in anaerobic environment.

  7. Contrast variation by dynamic nuclear polarization and time-of-flight small-angle neutron scattering. I. Application to industrial multi-component nanocomposites1

    Science.gov (United States)

    Noda, Yohei; Koizumi, Satoshi; Masui, Tomomi; Mashita, Ryo; Kishimoto, Hiroyuki; Yamaguchi, Daisuke; Kumada, Takayuki; Takata, Shin-ichi; Ohishi, Kazuki; Suzuki, Jun-ichi

    2016-01-01

    Dynamic nuclear polarization (DNP) at low temperature (1.2 K) and high magnetic field (3.3 T) was applied to a contrast variation study in small-angle neutron scattering (SANS) focusing on industrial rubber materials. By varying the scattering contrast by DNP, time-of-flight SANS profiles were obtained at the pulsed neutron source of the Japan Proton Accelerator Research Complex (J-PARC). The concentration of a small organic molecule, (2,2,6,6-tetramethylpiperidine-1-yl)oxy (TEMPO), was carefully controlled by a doping method using vapour sorption into the rubber specimens. With the assistance of microwave irradiation (94 GHz), almost full polarization of the paramagnetic electronic spin of TEMPO was transferred to the spin state of hydrogen (protons) in the rubber materials to obtain a high proton spin polarization (P H). The following samples were prepared: (i) a binary mixture of styrene–butadiene random copolymer (SBR) with silica particles (SBR/SP); and (ii) a ternary mixture of SBR with silica and carbon black particles (SBR/SP/CP). For the binary mixture (SBR/SP), the intensity of SANS significantly increased or decreased while keeping its q dependence for P H = −35% or P H = 40%, respectively. The q behaviour of SANS for the SBR/SP mixture can be reproduced using the form factor of a spherical particle. The intensity at low q (∼0.01 Å−1) varied as a quadratic function of P H and indicated a minimum value at P H = 30%, which can be explained by the scattering contrast between SP and SBR. The scattering intensity at high q (∼0.3 Å−1) decreased with increasing P H, which is attributed to the incoherent scattering from hydrogen. For the ternary mixture (SBR/SP/CP), the q behaviour of SANS was varied by changing P H. At P H = −35%, the scattering maxima originating from the form factor of SP prevailed, whereas at P H = 29% and P H = 38%, the scattering maxima disappeared. After decomposition of the total SANS according to inverse matrix

  8. Effect of pressure on the solution structure and hydrogen bond properties of aqueous N-methylacetamide

    International Nuclear Information System (INIS)

    Sarma, Rahul; Paul, Sandip

    2012-01-01

    Highlights: ► NMA molecules are associated mostly through their hydrophobic methyl groups. ► High pressure reduces association propensity causing dispersion of these moieties. ► Orientational polarization of vicinal water molecules near O and H atoms of NMA. ► NMA prefers to be a H-bond acceptor rather than a donor in interaction with water. ► Energy of these hydrogen bonds reduces slightly at high pressure. -- Abstract: Effects of high pressure on hydrophobic and hydrogen bonding interactions are investigated by employing molecular dynamics (MD) simulations of aqueous N-methylacetamide (NMA) solutions. Such systems are of interest mainly because high pressure causes protein denaturation and NMA is a computationally effective model to understand the atomic-level picture of pressure-induced structural transitions of protein. Simulations are performed for five different pressure values ranging from 1 atm to 8000 atm. We find that NMA molecules are associated mostly through their hydrophobic methyl groups and high pressure reduces this association propensity, causing dispersion of these moieties. At high pressure, structural void decreases and the packing efficiency of water molecules around NMA molecules increases. Hydrogen bond properties calculations show favorable NMA–NMA hydrogen bonds as compared to those of NMA–water hydrogen bonds and preference of NMA to be a hydrogen bond acceptor rather than a donor in interaction with water.

  9. Method of generating intense nuclear polarized beams by selective photodetachment of negative ions

    International Nuclear Information System (INIS)

    Hershcovitch, A.

    1986-01-01

    A novel method for production of nuclear polarized negative hydrogen ions by selective neutralization with a laser of negative hydrogen ions in a magnetic field is described. This selectivity is possible since a final state of the neutralized atom, and hence the neutralization energy, depends on its nuclear polarization. The main advantages of this scheme are the availability of multi-ampere negative ion sources and the possibility of neutralizing negative ions with very high efficiency. An assessment of the required laser power indicates that this method is in principle feasible with today's technology

  10. Transverse polarization of lambda(anti) hyperons from quasireal photoproduction on nuclei at HERMES

    Energy Technology Data Exchange (ETDEWEB)

    Hayrapetyan, Avetik; Brodski, Irina; Etzelmueller, Erik; Dueren, Michael; Zagrebalny, Vitaly [II. Physikalisches Inst., JLU Giessen (Germany)

    2015-07-01

    The transverse polarization of Λ(anti Λ) hyperons was measured in inclusive quasireal photoproduction for various target nuclei ranging from hydrogen to xenon. These data were taken at the HERMES Experiment at HERA/DESY using the 27.6 GeV lepton beam. They are compared to results from previous measurements of the HERMES experiment on hydrogen (H) and deuteron (D) targets. In comparison with earlier measurement a new improved track-fitting algorithm has been used leading to better vertex and momentum resolution. The HERMES data complement extensive transverse polarization studies of hyperons, using hadron beams.

  11. Dynamic nuclear polarization using frequency modulation at 3.34 T.

    Science.gov (United States)

    Hovav, Y; Feintuch, A; Vega, S; Goldfarb, D

    2014-01-01

    During dynamic nuclear polarization (DNP) experiments polarization is transferred from unpaired electrons to their neighboring nuclear spins, resulting in dramatic enhancement of the NMR signals. While in most cases this is achieved by continuous wave (cw) irradiation applied to samples in fixed external magnetic fields, here we show that DNP enhancement of static samples can improve by modulating the microwave (MW) frequency at a constant field of 3.34 T. The efficiency of triangular shaped modulation is explored by monitoring the (1)H signal enhancement in frozen solutions containing different TEMPOL radical concentrations at different temperatures. The optimal modulation parameters are examined experimentally and under the most favorable conditions a threefold enhancement is obtained with respect to constant frequency DNP in samples with low radical concentrations. The results are interpreted using numerical simulations on small spin systems. In particular, it is shown experimentally and explained theoretically that: (i) The optimal modulation frequency is higher than the electron spin-lattice relaxation rate. (ii) The optimal modulation amplitude must be smaller than the nuclear Larmor frequency and the EPR line-width, as expected. (iii) The MW frequencies corresponding to the enhancement maxima and minima are shifted away from one another when using frequency modulation, relative to the constant frequency experiments. Copyright © 2013 Elsevier Inc. All rights reserved.

  12. Effect of texturing on polarization switching dynamics in ferroelectric ceramics

    Science.gov (United States)

    Zhukov, Sergey; Genenko, Yuri A.; Koruza, Jurij; Schultheiß, Jan; von Seggern, Heinz; Sakamoto, Wataru; Ichikawa, Hiroki; Murata, Tatsuro; Hayashi, Koichiro; Yogo, Toshinobu

    2016-01-01

    Highly (100),(001)-oriented (Ba0.85Ca0.15)TiO3 (BCT) lead-free piezoelectric ceramics were fabricated by the reactive templated grain growth method using a mixture of plate-like CaTiO3 and BaTiO3 particles. Piezoelectric properties of the ceramics with a high degree of texture were found to be considerably enhanced compared with the BCT ceramics with a low degree of texture. With increasing the Lotgering factor from 26% up to 94%, the piezoelectric properties develop towards the properties of a single crystal. The dynamics of polarization switching was studied over a broad time domain of 8 orders of magnitude and was found to strongly depend on the degree of orientation of the ceramics. Samples with a high degree of texture exhibited 2-3 orders of magnitude faster polarization switching, as compared with the ones with a low degree of texture. This was rationalized by means of the Inhomogeneous Field Mechanism model as a result of the narrower statistical distribution of the local electric field values in textured media, which promotes a more coherent switching process. The extracted microscopic parameters of switching revealed a decrease of the critical nucleus energy in systems with a high degree of texture providing more favorable switching conditions related to the enhanced ferroelectric properties of the textured material.

  13. Setup and proof of principle of SAPIS (Stored Atoms Polarized Ion Source), a novel source of polarized H-/D- ions

    International Nuclear Information System (INIS)

    Emmerich, R.

    2007-01-01

    The objective of this work was the setup and the proof-of-principle of a new type of negative polarized hydrogen or deuterium ion source, which is based on the charge-exchange reaction vectorH 0 +Cs 0 →vectorH - +Cs + , as for instance the Colliding-Beams-Source (CBS) at the Cooler Synchrotron COSY in Juelich. In contrast to the CBS, the use of a storage cell for the charge-exchange region promises an increase in H - current by at least an order of magnitude without considerable polarization losses. For these purposes, a new laboratory was equipped and both a polarized hydrogen/deuterium atomic beam source and an intense neutral cesium-beam source have been build-on. A Lambshift polarimeter, which allows the measurement of the nuclear polarization of the atomic as well as ionic beams, was completed with the construction of a new spin-filter. After commissioning and optimizing each of these sources, a storage cell was developed and installed in the charge-exchange region with a magnetic field. Additionally, components for the extraction, detection and analysis of the negative ion beam were installed. Following the decisive proof of principle, investigation of the properties of the storage cell, especially as to H recombination and depolarisation, was begun. Furthermore, a number of software programs was developed for the control and monitoring of different components of the sources as well as a universal measuring software for the complete installation, including the measurement and calculation of the beam polarization. At the same time, the remote control system of the Cologne source of polarized ions LASCO at the FN tandem accelerator was completely modernized. (orig.)

  14. Polarization-switching dynamics and microstructures of ferroelectric (Bi0.5Na0.5)TiO3 single crystals

    Science.gov (United States)

    Yanai, Ken; Onozuka, Hiroaki; Kitanaka, Yuuki; Noguchi, Yuji; Miyayama, Masaru; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Kurushima, Kousuke; Mori, Shigeo

    2013-04-01

    Single crystals of ferroelectric (Bi0.5Na0.5)TiO3 were successfully grown by using the top-seeded solution growth method at a high oxygen pressure of 0.9 MPa and their polarization switching dynamics along the c direction and their domain structures were investigated. Piezoelectric force microscope (PFM) observations show that BNT crystals poled along the c direction. had 71-degree domains in which the spontaneous polarization ( P s ) vector was opposite to the direction of the poling electric field. Synchrotron-radiation single-crystal X-ray diffraction analyses and PFM observations revealed that the polarization switching in the BNT crystals along the c direction was achieved by a 71-degree rotation of the P s vector.

  15. NATO Advanced Research Workshop on The Morphology and Dynamics of the Polar Cusp

    CERN Document Server

    Egeland, Alv

    1985-01-01

    These proceedings are based upon introductory talks, research reports and discussions from the NATO Advanced Workshop on the "Morphology and Dynamics of the Polar Cusp", held at Lillehammer, Norway, 7-12 May, 1984. The upper atmosphere at high latitudes is called the "Earth's win­ dow to outer space". Through various electrodynamic coupling process­ es as well as through direct transfer of particles many geophysical effects displayed there are direct manifestations of phenomena occurring in the deep space. The high latitude ionosphere will also exert a feedback on the regions of the magnetosphere and atmosphere to which it is coupled, acting as a momentum and energy source and sink, and a source of particles. Of particular interest are the sections of the near space known as the Polar Cusp. A vast portion of the earth's magnetic field envelope is electrically connected to these regions. This geometry results in a spatial mapping of the magnetospheric pro­ cesses and a focusing on to the ionosphere. In the ...

  16. {sup 2}H NMR study of phase transition and hydrogen dynamics in hydrogen bonded organic antiferroelectric 55DMBP-H{sub 2}ca

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, Tetsuo, E-mail: asaji@chs.nihon-u.ac.jp; Hara, Masamichi; Fujimori, Hiroki [Nihon University, Department of Chemistry, College of Humanities and Sciences (Japan); Hagiwara, Shoko [Nihon University, Department of Chemistry, Graduate School of Integrated Basic Sciences (Japan)

    2016-12-15

    Hydrogen dynamics in one-dimensional hydrogen bonded organic antiferroelectric, co-crystal of 5,5’-dimethyl-2,2’-bipyridine (55DMBP) and chloranilic acid (H{sub 2}ca), was investigated by use of {sup 2}H high resolution solid-state NMR. The two types of hydrogen bonds O-H …N and N{sup +}-H …O{sup −} in the antiferroelectric phase were clearly observed as the splitting of the side band of the {sup 2}H MAS NMR spectra of the acid-proton deuterated compound 55DMBP-D {sub 2}ca. The temperature dependence of the spin-lattice relaxation time was measured of the N{sup +}-H and O-H deuterons, respectively. It was suggested that the motion of the O-H deuteron is already in the antiferroelectric phase in the fast-motion regime in the NMR time scale, while that of the N{sup +}-H deuteron is a slow motion. In the high-temperature paraelectric phase, the both deuterons become equivalent and the fast motion of the deuterons in the NMR time scale is taking place with the activation energy of 7.9 kJ mol{sup −1}.

  17. Electrode polarization studies in hot corrosion systems. Progress report, 1 July 1978--31 May 1979

    Energy Technology Data Exchange (ETDEWEB)

    Devereux, O.F.

    1979-02-01

    Work is reported on thermodynamic analysis of gasifier models, equilibrium calculations performed on two and thre phase equilibrium involving components of coal gas, sodium salts, and carbon. Electrode polarization studies in molten sodium carbonate and polarization tests were performed on iron, steel, nickel, and on 304 and 316 stainless steel in molten sodium carbonate under a variety of exploratory environments. Gas/metal reactions studies, initial evaluation studies iron in hydrogen-hydrogen sulfide mixtures, pertaining to a new gravimetric facility are presented. Evaluation was made of reaction kinetics from polarization. A visual regression procedure utilizing interactive computer graphics is described for the fitting of multiparameter, nonlinear equations to experimental curves.

  18. Spin-wave dynamics in Invar Fe65Ni35 studied by small-angle polarized neutron scattering

    NARCIS (Netherlands)

    Brück, E.H.; Grigoriev, S.V.; Deriglazov, V.V.; Okorokov, A.I.; Dijk van, N.H.; Klaasse, J.C.P.

    2002-01-01

    Abstract. Spin dynamics in Fe65Ni35 Invar alloy has been studied by left-right asymmetry of small-angle polarized neutron scattering below TC=485 K in external magnetic fields of H=0.05-0.25 T inclined relative to the incident beam. The spin-wave stiffness D and the damping & were obtained by

  19. The Geissen polarization facility. I

    International Nuclear Information System (INIS)

    Arnold, W.; Berg, H.; Krause, H.H.; Ulbricht, J.; Clausnitzer, G.

    1977-01-01

    A source for the production of polarized negative hydrogen or deuterium ions following the Lambshift method is described. A duoplasmatron with expansion cup and extended ion optics is used. The polarization is generated by a diabetic zero field passage of the metastable atoms. For precision experiments the polarization can be switched 'on' and 'off' with a frequency of 1 kHz by a disturbance with a transverse magnetic field. The quantization axis can be rotated with a Wien filter. All source components are installed in a compact vacuum chamber, which allows high effective pumping speeds. The overal length of the source including the Wien filter is 1.7m. With a 10mm diameter cesium canal typical H - currents of 0.6-0.75 μA (P=0.7-0.75) and maximum currents of 0.9μA are obtained. (Auth.)

  20. Qweak Data Analysis for Target Modeling Using Computational Fluid Dynamics

    Science.gov (United States)

    Moore, Michael; Covrig, Silviu

    2015-04-01

    The 2.5 kW liquid hydrogen (LH2) target used in the Qweak parity violation experiment is the highest power LH2 target in the world and the first to be designed with Computational Fluid Dynamics (CFD) at Jefferson Lab. The Qweak experiment determined the weak charge of the proton by measuring the parity-violating elastic scattering asymmetry of longitudinally polarized electrons from unpolarized liquid hydrogen at small momentum transfer (Q2 = 0 . 025 GeV2). This target met the design goals of bench-marked with the Qweak target data. This work is an essential ingredient in future designs of very high power low noise targets like MOLLER (5 kW, target noise asymmetry contribution < 25 ppm) and MESA (4.5 kW).

  1. Circularly polarized harmonic generation by intense bicircular laser pulses: electron recollision dynamics and frequency dependent helicity

    Science.gov (United States)

    Bandrauk, André D.; Mauger, François; Yuan, Kai-Jun

    2016-12-01

    Numerical solutions of time-dependent Schrödinger equations for one and two electron cyclic molecules {{{H}}}nq+ exposed to intense bichromatic circularly polarized laser pulses of frequencies {ω }1 and {ω }2, such that {ω }1/{ω }2={n}1/{n}2 (integer) produce circularly polarized high order harmonics with a cut-off recollision maximum energy at and greater than the linear polarization law (in atomic units) {N}m{ω }1={I}p+3.17{U}p, where I p is the ionization potential and {U}p={(2{E}0)}2/4{ω }2 is the ponderomotive energy defined by the field E 0 (intensity I={{cE}}02/8π ) from each pulse and mean frequency ω =({ω }1+{ω }2)/2 . An electron recollision model in a rotating frame at rotating frequency {{Δ }}ω =({ω }1-{ω }2)/2 predicts this simple result as a result of recollision dynamics in a combination of bichromatic circularly polarized pulses. The harmonic helicities and their intensities are shown to depend on compatible symmetries of the net pulse electric fields with that of the molecules.

  2. Direct current (DC) resistivity and induced polarization (IP) monitoring of active layer dynamics at high temporal resolution

    DEFF Research Database (Denmark)

    Doetsch, Joseph; Ingeman-Nielsen, Thomas; Christiansen, Anders V.

    2015-01-01

    With permafrost thawing and changes in active layer dynamics induced by climate change, interactions between biogeochemical and thermal processes in the ground are of great importance. Here, active layer dynamics have been monitored using direct current (DC) resistivity and induced polarization (IP...... in resistivity. While the freezing horizon generally moves deeper with time, some variations in the freezing depth are observed along the profile. Comparison with depth-specific soil temperature indicates an exponential relationship between resistivity and below-freezing temperature. Time-lapse inversions...

  3. Polarized Photocathode R&D for Future Linear Collliders

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, F; Brachmann, A.; Maruyama, T.; Sheppard, J.C.; /SLAC

    2009-01-23

    It is a challenge to generate full charge electrons from the electron sources without compromising polarization for the proposed ILC and CLIC. It is essential to advance polarized photocathodes to meet the requirements. SLAC has worldwide unique dedicated test facilities, Cathode Test System and dc-Gun Test Laboratory, to fully characterize polarized photocathodes. Recent systematic measurements on a strained-well InAlGaAs/AlGaAs cathode at the facilities show that 87% polarization and 0.3% QE are achieved. The QE can be increased to {approx}1.0% with atomic hydrogen cleaning. The surface charge limit at a very low current intensity and the clear dependence of the polarization on the surface charge limit are observed for the first time. On-going programs to develop photocathodes for the ILC and CLIC are briefly introduced.

  4. Broad-aperture polarized proton target with arbitrary orientation of polarization vector

    International Nuclear Information System (INIS)

    Belyaev, A.A.; Get'man, V.A.; Derkach, A.Ya.; Karnaukhov, I.M.; Lukhanin, A.A.; Razumnyj, A.A.; Sorokin, P.V.; Sporov, E.A.; Telegin, Yu.N.; Trotsenko, V.I.

    1985-01-01

    Polarized proton target with the Helmholtz broad-aperture superconducting magnetic system is described. Axial aperture α=95 deg, inter-coil access angle β=23 deg. The structure of the target allows various versions of the installation what make sure an arbitrary orientation of polarization vector. The 0.1 W cold output 3 He evaporation cryostat was used to obtain the work temperature 0.5 K allowing quick transformation to a 3 He- 4 He dilution refrigerator. Results of the study are given on the dynamical proton polarization in 1,2-propylenglycol with various stable Cr 5 complexes

  5. Growth dynamics of Australia's polar dinosaurs.

    Science.gov (United States)

    Woodward, Holly N; Rich, Thomas H; Chinsamy, Anusuya; Vickers-Rich, Patricia

    2011-01-01

    Analysis of bone microstructure in ornithopod and theropod dinosaurs from Victoria, Australia, documents ontogenetic changes, providing insight into the dinosaurs' successful habitation of Cretaceous Antarctic environments. Woven-fibered bone tissue in the smallest specimens indicates rapid growth rates during early ontogeny. Later ontogeny is marked by parallel-fibered tissue, suggesting reduced growth rates approaching skeletal maturity. Bone microstructure similarities between the ornithopods and theropods, including the presence of LAGs in each group, suggest there is no osteohistologic evidence supporting the hypothesis that polar theropods hibernated seasonally. Results instead suggest high-latitude dinosaurs had growth trajectories similar to their lower-latitude relatives and thus, rapid early ontogenetic growth and the cyclical suspensions of growth inherent in the theropod and ornithopod lineages enabled them to successfully exploit polar regions.

  6. Modelling of hydrogen permeability of membranes for high-purity hydrogen production

    Science.gov (United States)

    Zaika, Yury V.; Rodchenkova, Natalia I.

    2017-11-01

    High-purity hydrogen is required for clean energy and a variety of chemical technology processes. Different alloys, which may be well-suited for use in gas-separation plants, were investigated by measuring specific hydrogen permeability. One had to estimate the parameters of diffusion and sorption to numerically model the different scenarios and experimental conditions of the material usage (including extreme ones), and identify the limiting factors. This paper presents a nonlinear mathematical model taking into account the dynamics of sorption-desorption processes and reversible capture of diffusing hydrogen by inhomogeneity of the material’s structure, and also modification of the model when the transport rate is high. The results of numerical modelling allow to obtain information about output data sensitivity with respect to variations of the material’s hydrogen permeability parameters. Furthermore, it is possible to analyze the dynamics of concentrations and fluxes that cannot be measured directly. Experimental data for Ta77Nb23 and V85Ni15 alloys were used to test the model. This work is supported by the Russian Foundation for Basic Research (Project No. 15-01-00744).

  7. Dynamics of a Rydberg hydrogen atom near a metal surface in the electron-extraction scheme

    Energy Technology Data Exchange (ETDEWEB)

    Iñarrea, Manuel [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Lanchares, Víctor [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Palacián, Jesús [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain); Pascual, Ana I. [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Yanguas, Patricia [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain)

    2015-01-23

    We study the classical dynamics of a Rydberg hydrogen atom near a metal surface in the presence of a constant electric field in the electron-extraction situation [1], e.g., when the field attracts the electron to the vacuum. From a dynamical point of view, this field configuration provides a dynamics richer than in the usual ion-extraction scheme, because, depending on the values of field and the atom–surface distance, the atom can be ionized only towards the metal surface, only to the vacuum or to the both sides. The evolution of the phase space structure as a function of the atom–surface distance is explored in the bound regime of the atom. In the high energy regime, the ionization mechanism is also investigated. We find that the classical results of this work are in good agreement with the results obtained in the wave-packet propagation study carried out by So et al. [1]. - Highlights: • We study a classical hydrogen atom near a metal surface plus a electric field. • We explore the phase space structure as a function of the field strength. • We find most of the electronic orbits are oriented along the field direction. • We study the ionization of the atom for several atom–surface distances. • This classical study is in good agreement with the quantum results.

  8. Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

    International Nuclear Information System (INIS)

    Ahmed, Farouq; Nagumo, Ryo; Miura, Ryuji; Ai, Suzuki; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Miyamoto, Akira

    2011-01-01

    The notion of 'active sites' is fundamental to heterogeneous catalysis. However, the exact nature of the active sites, and hence the mechanism by which they act, are still largely a matter of speculation. In this study, we have presented a systematic quantum chemical molecular dynamics (QCMD) calculations for the interaction of hydrogen on different step and terrace sites of the Pd (3 3 2) surface. Finally the dissociative adsorption of hydrogen on step and terrace as well as the influence of surface hydrogen vacancy for the dissociative adsorption of hydrogen has been investigated through QCMD. This is a state-of-the-art method for calculating the interaction of atoms and molecules with metal surfaces. It is found that fully hydrogen covered (saturated) step sites can dissociate hydrogen moderately and that a monovacancy surface is suitable for significant dissociative adsorption of hydrogen. However in terrace site of the surface we have found that dissociation of hydrogen takes place only on Pd sites where the metal atom is not bound to any pre-adsorbed hydrogen atoms. Furthermore, from the molecular dynamics and electronic structure calculations, we identify a number of consequences for the interpretation and modeling of diffusion experiments demonstrating the coverage and directional dependence of atomic hydrogen diffusion on stepped palladium surface.

  9. Loss-free neutron polarization

    International Nuclear Information System (INIS)

    Mueller, S.; Badurek, G.

    2001-01-01

    Full text: The so-called concept of 'dynamical' neutron polarization should allow to polarize a beam of thermal or cold neutrons without loosing even one particle. It is based upon the spin-dependent energy splitting of monochromatic neutrons in a NMR-like arrangement of crossed static and oscillating magnetic fields, which causes different interaction times of the two opposite spin states with a subsequent static precession field. If this Larmor rotation is stopped at the moment when the two states are oriented parallel to a given direction, the beam will be fully polarized, on the cost of a tiny energy difference between the two states, however. At pulsed neutron sources this method should even allow loss-free polarization of polychromatic neutrons, if by a suitably chosen time dependence of either the precession or the splitting field the flight-time dispersion of the particles is adequately taken into account. However, until now this quite sophisticated method has not been realized experimentally. We have performed detailed analytical and numerical simulations of such a dynamical polarization facility for pulsed neutron beams in order to proof its feasibility. It turns out that the required space and time dependence of the magnetic fields involved are well within the scope of existing magnet technology. Ref. 1 (author)

  10. Vacuum ultraviolet spectropolarimeter design for precise polarization measurements.

    Science.gov (United States)

    Narukage, Noriyuki; Auchère, Frédéric; Ishikawa, Ryohko; Kano, Ryouhei; Tsuneta, Saku; Winebarger, Amy R; Kobayashi, Ken

    2015-03-10

    Precise polarization measurements in the vacuum ultraviolet (VUV) region provide a new means for inferring weak magnetic fields in the upper atmosphere of the Sun and stars. We propose a VUV spectropolarimeter design ideally suited for this purpose. This design is proposed and adopted for the NASA-JAXA chromospheric lyman-alpha spectropolarimeter (CLASP), which will record the linear polarization (Stokes Q and U) of the hydrogen Lyman-α line (121.567 nm) profile. The expected degree of polarization is on the order of 0.1%. Our spectropolarimeter has two optically symmetric channels to simultaneously measure orthogonal linear polarization states with a single concave diffraction grating that serves both as the spectral dispersion element and beam splitter. This design has a minimal number of reflective components with a high VUV throughput. Consequently, these design features allow us to minimize the polarization errors caused by possible time variation of the VUV flux during the polarization modulation and by statistical photon noise.

  11. Polarization of fast neutrons in VVR-M reactor

    International Nuclear Information System (INIS)

    Garusov, E.A.; Lifshits, E.P.; Petrov, Yu.V.

    1987-01-01

    Neutron polarization in the reactor leads to circular polarization of γ quanta emitted both in radiational capture of neutrons and in the transition of nuclei excited as a result of inelastic scattering to the ground state. This may be used to determine the polarization of reactor neutrons. The circular polarization of γ quanta at light-water and graphite targets at the center of the active zone of the VVR-M reactor at the B.P. Konstantinov Leningrad Institute of Nuclear Physics was recently measured. A simplified experimental scheme is shown. Fast neutrons leaving the active zone of the reactor were excited in the inelastic scattering at the target nuclei. The polarization of the γ quanta emitted by nuclei in transitions to the ground state was measured by a polarimeter positioned above the active zone. The reason for the circular polarization of γ quanta may also be nonconservation of P parity on account of weak interaction in the capture of a neutron by hydrogen

  12. The hydrogen atom in a magnetic field. Spectrum from the Coulomb dynamical group approach

    International Nuclear Information System (INIS)

    Delande, D.; Gay, J.C.

    1986-01-01

    Some sample results are presented for the problems of the hydrogen atom in a magnetic field. The energies have been computed for a typical Rydberg situation of atomic physics interest using limited computer facilities. The use of the Coulomb dynamical group allows a complete description of the symmetries and a rational choice of a Sturmian type basis set. Moreover, comparison with Rayleigh-Schrodinger perturbative expansions of the energies is performed. (author)

  13. Path integral centroid molecular dynamics simulations of semiinfinite slab and bulk liquid of para-hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Kinugawa, Kenichi [Nara Women`s Univ., Nara (Japan). Dept. of Chemistry

    1998-10-01

    It has been unsuccessful to solve a set of time-dependent Schroedinger equations numerically for many-body quantum systems which involve, e.g., a number of hydrogen molecules, protons, and excess electrons at a low temperature, where quantum effect evidently appears. This undesirable situation is fatal for the investigation of real low-temperature chemical systems because they are essentially composed of many quantum degrees of freedom. However, if we use a new technique called `path integral centroid molecular dynamics (CMD) simulation` proposed by Cao and Voth in 1994, the real-time semi-classical dynamics of many degrees of freedom can be computed by utilizing the techniques already developed in the traditional classical molecular dynamics (MD) simulations. Therefore, the CMD simulation is expected to be very powerful tool for the quantum dynamics studies or real substances. (J.P.N.)

  14. Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen.

    Science.gov (United States)

    Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping

    2017-01-11

    Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems.

  15. Molecular Dynamics Investigation of the Effects of Concentration on Hydrogen Bonding in Aqueous Solutions of Methanol, Ethylene Glycol and Glycerol

    International Nuclear Information System (INIS)

    Zhang, Ning; Li, Weizhong; Chen, Cong; Zuo, Jianguo; Weng, Lindong

    2013-01-01

    Hydrogen bonding interaction between alcohols and water molecules is an important characteristic in the aqueous solutions of alcohols. In this paper, a series of molecular dynamics simulations have been performed to investigate the aqueous solutions of low molecular weight alcohols (methanol, ethylene glycol and glycerol) at the concentrations covering a broad range from 1 to 90 mol %. The work focuses on studying the effect of the alcohols molecules on the hydrogen bonding of water molecules in binary mixtures. By analyzing the hydrogen bonding ability of the hydroxyl (-OH) groups for the three alcohols, it is found that the hydroxyl group of methanol prefers to form more hydrogen bonds than that of ethylene glycol and glycerol due to the intra-and intermolecular effects. It is also shown that concentration has significant effect on the ability of alcohol molecule to hydrogen bond water molecules. Understanding the hydrogen bonding characteristics of the aqueous solutions is helpful to reveal the cryoprotective mechanisms of methanol, ethylene glycol and glycerol in aqueous solutions

  16. Packaging a successful NASA mission to reach a large audience within a small budget. Earth's Dynamic Space: Solar-Terrestrial Physics & NASA's Polar Mission

    Science.gov (United States)

    Fox, N. J.; Goldberg, R.; Barnes, R. J.; Sigwarth, J. B.; Beisser, K. B.; Moore, T. E.; Hoffman, R. A.; Russell, C. T.; Scudder, J.; Spann, J. F.; Newell, P. T.; Hobson, L. J.; Gribben, S. P.; Obrien, J. E.; Menietti, J. D.; Germany, G. G.; Mobilia, J.; Schulz, M.

    2004-12-01

    To showcase the on-going and wide-ranging scope of the Polar science discoveries, the Polar science team has created a one-stop shop for a thorough introduction to geospace physics, in the form of a DVD with supporting website. The DVD, Earth's Dynamic Space: Solar-Terrestrial Physics & NASA's Polar Mission, can be viewed as an end-to-end product or split into individual segments and tailored to lesson plans. Capitalizing on the Polar mission and its amazing science return, the Polar team created an exciting multi-use DVD intended for audiences ranging from a traditional classroom and after school clubs, to museums and science centers. The DVD tackles subjects such as the aurora, the magnetosphere and space weather, whilst highlighting the science discoveries of the Polar mission. This platform introduces the learner to key team members as well as the science principles. Dramatic visualizations are used to illustrate the complex principles that describe Earth’s dynamic space. In order to produce such a wide-ranging product on a shoe-string budget, the team poured through existing NASA resources to package them into the Polar story, and visualizations were created using Polar data to complement the NASA stock footage. Scientists donated their time to create and review scripts in order to make this a real team effort, working closely with the award winning audio-visual group at JHU/Applied Physics Laboratory. The team was excited to be invited to join NASA’s Sun-Earth Day 2005 E/PO program and the DVD will be distributed as part of the supporting educational packages.

  17. Direct current (DC) resistivity and Induced Polarization (IP) monitoring of active layer dynamics at high temporal resolution

    DEFF Research Database (Denmark)

    Doetsch, J.; Fiandaca, G.; Ingeman-Nielsen, Thomas

    2015-01-01

    With permafrost thawing and changes in active layer dynamics induced by climate change, interactions between biogeochemical and thermal processes in the ground are of great importance. Here, active layer dynamics have been monitored using direct current (DC) resistivity and induced polarization (IP...... the soil freezing as a strong increase in resistivity. While the freezing horizon generally moves deeper with time, some variations in the freezing depth are observed along the profile. Comparison with depth-specific soil temperature indicates an exponential relationship between resistivity and below...

  18. Polarized gas targets for storage rings

    International Nuclear Information System (INIS)

    Holt, R.J.

    1990-01-01

    It is widely recognized that polarized gas targets in electron storage rings represent a new opportunity for precision nuclear physics studies. New developments in polarized target technology specific to internal applications will be discussed. In particular, polarized gas targets have been used in the VEPP-3 electron ring in Novosibirsk. A simple storage cell was used to increase the total target thickness by a factor of 15 over the simple gas jet target from an atomic beam source. Results from the initial phase of this project will be reported. In addition, the plans for increasing the luminosity by an additional order or magnitude will be presented. The application of this work to polarized hydrogen and deuterium targets for the HERA ring will be noted. The influence of beam-induced depolarization, a phenomena encountered in short-pulse electron storage rings, will be discussed. Finally, the performance tests of laser-driven sources will be presented. 8 refs., 12 figs., 1 tab

  19. Polarized-neutron study of spin dynamics in the Kondo insulator YbB12.

    Science.gov (United States)

    Nemkovski, K S; Mignot, J-M; Alekseev, P A; Ivanov, A S; Nefeodova, E V; Rybina, A V; Regnault, L-P; Iga, F; Takabatake, T

    2007-09-28

    Inelastic neutron scattering experiments have been performed on the archetype compound YbB(12), using neutron polarization analysis to separate the magnetic signal from the phonon background. With decreasing temperature, components characteristic for a single-site spin-fluctuation dynamics are suppressed, giving place to specific, strongly Q-dependent, low-energy excitations near the spin-gap edge. This crossover is discussed in terms of a simple crystal-field description of the incoherent high-temperature state and a predominantly local mechanism for the formation of the low-temperature singlet ground state.

  20. Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study.

    Science.gov (United States)

    Mondal, Anirban; Balasubramanian, Sundaram

    2015-02-05

    Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm(-1) region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.

  1. Influence of electrolyte nature on steel membrane hydrogen permeability

    International Nuclear Information System (INIS)

    Lisovskij, A.P.; Nazarov, A.P.; Mikhajlovskij, Yu.N.

    1993-01-01

    Effect of electrolyte nature on hydrogen absorption of carbonic steel membrane at its cathode polarization is studied. Electrolyte buffering by anions of subdissociated acids is shown to increase hydrogen flow though the membrane in acid electrolytes. Mechanisms covering dissociation of proton-bearing anion in the electrolyte near-the-electron layer or dissociative adsorption on steel surface are suggested. Effect of proton-bearing bases forming stable complex compounds with iron, is studied. Activation of anode process of iron solution is shown to increase the rate of hydrogen penetration

  2. Modeling dynamic exchange of gaseous elemental mercury at polar sunrise.

    Science.gov (United States)

    Dastoor, Ashu P; Davignon, Didier; Theys, Nicolas; Van Roozendael, Michel; Steffen, Alexandra; Ariya, Parisa A

    2008-07-15

    At polar sunrise, gaseous elemental mercury (GEM) undergoes an exceptional dynamic exchange in the air and at the snow surface during which GEM can be rapidly removed from the atmosphere (the so-called atmospheric mercury depletion events (AMDEs)) as well as re-emitted from the snow within a few hours to days in the Polar Regions. Although high concentrations of total mercury in snow following AMDEs is well documented, there is very little data available on the redox transformation processes of mercury in the snow and the fluxes of mercury at the air/snow interface. Therefore, the net gain of mercury in the Polar Regions as a result of AMDEs is still an open question. We developed a new version of the global mercury model, GRAHM, which includes for the first time bidirectional surface exchange of GEM in Polar Regions in spring and summer by developing schemes for mercury halogen oxidation, deposition, and re-emission. Also for the first time, GOME satellite data-derived boundary layer concentrations of BrO have been used in a global mercury model for representation of halogen mercury chemistry. Comparison of model simulated and measured atmospheric concentrations of GEM at Alert, Canada, for 3 years (2002-2004) shows the model's capability in simulating the rapid cycling of mercury during and after AMDEs. Brooks et al. (1) measured mercury deposition, reemission, and net surface gain fluxes of mercury at Barrow, AK, during an intensive measurement campaign for a 2 week period in spring (March 25 to April 7, 2003). They reported 1.7, 1.0 +/- 0.2, and 0.7 +/- 0.2 microg m(-2) deposition, re-emission, and net surface gain, respectively. Using the optimal configuration of the model, we estimated 1.8 microg m(-2) deposition, 1.0 microg m(-2) re-emission, and 0.8 microg m(-2) net surface gain of mercury for the same time period at Barrow. The estimated net annual accumulation of mercury within the Arctic Circle north of 66.5 degrees is approximately 174 t with +/-7 t of

  3. Polarization: A Must for Fusion

    Directory of Open Access Journals (Sweden)

    Guidal M.

    2012-10-01

    Full Text Available Recent realistic simulations confirm that the polarization of the fuel would improve significantly the DT fusion efficiency. We have proposed an experiment to test the persistence of the polarization in a fusion process, using a terawatt laser hitting a polarized HD target. The polarized deuterons heated in the plasma induced by the laser can fuse producing a 3He and a neutron in the final state. The angular distribution of the neutrons and the change in the corresponding total cross section are related to the polarization persistence. The experimental polarization of DT fuel is a technological challenge. Possible paths for Magnetic Confinement Fusion (MCF and for Inertial Confinement Fusion (ICF are reviewed. For MCF, polarized gas can be used. For ICF, cryogenic targets are required. We consider both, the polarization of gas and the polarization of solid DT, emphasizing the Dynamic Nuclear polarization (DNP of HD and DT molecules.

  4. Growth dynamics of Australia's polar dinosaurs.

    Directory of Open Access Journals (Sweden)

    Holly N Woodward

    Full Text Available Analysis of bone microstructure in ornithopod and theropod dinosaurs from Victoria, Australia, documents ontogenetic changes, providing insight into the dinosaurs' successful habitation of Cretaceous Antarctic environments. Woven-fibered bone tissue in the smallest specimens indicates rapid growth rates during early ontogeny. Later ontogeny is marked by parallel-fibered tissue, suggesting reduced growth rates approaching skeletal maturity. Bone microstructure similarities between the ornithopods and theropods, including the presence of LAGs in each group, suggest there is no osteohistologic evidence supporting the hypothesis that polar theropods hibernated seasonally. Results instead suggest high-latitude dinosaurs had growth trajectories similar to their lower-latitude relatives and thus, rapid early ontogenetic growth and the cyclical suspensions of growth inherent in the theropod and ornithopod lineages enabled them to successfully exploit polar regions.

  5. Advanced Hydrogen Transport Membrane for Coal Gasification

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Joseph [Praxair, Inc., Tonawanda, NY (United States); Porter, Jason [Colorado School of Mines, Golden, CO (United States); Patki, Neil [Colorado School of Mines, Golden, CO (United States); Kelley, Madison [Colorado School of Mines, Golden, CO (United States); Stanislowski, Josh [Univ. of North Dakota, Grand Forks, ND (United States); Tolbert, Scott [Univ. of North Dakota, Grand Forks, ND (United States); Way, J. Douglas [Colorado School of Mines, Golden, CO (United States); Makuch, David [Praxair, Inc., Tonawanda, NY (United States)

    2015-12-23

    A pilot-scale hydrogen transport membrane (HTM) separator was built that incorporated 98 membranes that were each 24 inches long. This separator used an advanced design to minimize the impact of concentration polarization and separated over 1000 scfh of hydrogen from a hydrogen-nitrogen feed of 5000 scfh that contained 30% hydrogen. This mixture was chosen because it was representative of the hydrogen concentration expected in coal gasification. When tested with an operating gasifier, the hydrogen concentration was lower and contaminants in the syngas adversely impacted membrane performance. All 98 membranes survived the test, but flux was lower than expected. Improved ceramic substrates were produced that have small surface pores to enable membrane production and large pores in the bulk of the substrate to allow high flux. Pd-Au was chosen as the membrane alloy because of its resistance to sulfur contamination and good flux. Processes were developed to produce a large quantity of long membranes for use in the demonstration test.

  6. Delineation of subsurface hydrocarbon contamination at a former hydrogenation plant using spectral induced polarization imaging

    Science.gov (United States)

    Flores Orozco, Adrián; Kemna, Andreas; Oberdörster, Christoph; Zschornack, Ludwig; Leven, Carsten; Dietrich, Peter; Weiss, Holger

    2012-08-01

    Broadband spectral induced polarization (SIP) measurements were conducted at a former hydrogenation plant in Zeitz (NE Germany) to investigate the potential of SIP imaging to delineate areas with different BTEX (benzene, toluene, ethylbenzene, and xylene) concentrations. Conductivity images reveal a poor correlation with the distribution of contaminants; whereas phase images exhibit two main anomalies: low phase shift values (product (BTEX concentrations > 1.7 g/l), and higher phase values for lower BTEX concentrations. Moreover, the spectral response of the areas with high BTEX concentration and free-phase products reveals a flattened spectrum in the low frequencies (< 40 Hz), while areas with lower BTEX concentrations exhibit a response characterized by a frequency peak. The SIP response was modelled using a Debye decomposition to compute images of the median relaxation-time. Consistent with laboratory studies, we observed an increase in the relaxation-time associated with an increase in BTEX concentrations. Measurements were also collected in the time domain (TDIP), revealing imaging results consistent with those obtained for frequency domain (SIP) measurements. Results presented here demonstrate the potential of the SIP imaging method to discriminate source and plume of dissolved contaminants at BTEX contaminated sites.

  7. Resonance scattering formalism for the hydrogen lines in the presence of magnetic and electric fields

    International Nuclear Information System (INIS)

    Casini, Roberto

    2005-01-01

    We derive a formalism for the computation of resonance-scattering polarization of hydrogen lines in the presence of simultaneous magnetic and electric fields, within a framework of the quantum theory of polarized line formation in the limit of complete frequency redistribution and of collisionless regime. Quantum interferences between fine-structure levels are included in this formalism. In the presence of a magnetic field, these interferences affect, together with the magnetic Hanle effect, the polarization of the atomic levels. In the presence of an electric field, interferences between distinct orbital configurations are also induced, further affecting the polarization of the hydrogen levels. In turn, the electric field is expected to affect the polarization of the atomic levels (electric Hanle effect), in a way analogous to the magnetic Hanle effect. We find that the simultaneous action of electric and magnetic fields give rise to complicated patterns of polarization and depolarization regimes, for varying geometries and field strengths

  8. Hydrogen-plasticity in the austenitic alloys; Interactions hydrogene-plasticite dans les alliages austenitiques

    Energy Technology Data Exchange (ETDEWEB)

    De lafosse, D. [Ecole Nationale Superieure des Mines, Lab. PECM-UMR CNRS 5146, 42 - Saint-Etienne (France)

    2007-07-01

    This presentation deals with the hydrogen effects under stresses corrosion, in austenitic alloys. The objective is to validate and characterize experimentally the potential and the limits of an approach based on an elastic theory of crystal defects. The first part is devoted to the macroscopic characterization of dynamic hydrogen-dislocations interactions by aging tests. then the hydrogen influence on the plasticity is evaluated, using analytical classic models of the elastic theory of dislocations. The hydrogen influence on the flow stress of bcc materials is analyzed experimentally with model materials. (A.L.B.)

  9. Non-catalytic transfer hydrogenation in supercritical CO2 for coal liquefaction

    Science.gov (United States)

    Elhussien, Hussien

    This thesis presents the results of the investigation on developing and evaluating a low temperature (coal dissolution in supercritical CO2. The main idea behind the thesis was that one hydrogen atom from water and one hydrogen atom from the hydrogen transfer agent (HTA) were used to hydrogenate the coal. The products of coal dissolution were non-polar and polar while the supercritical CO2, which enhanced the rates of hydrogenation and dissolution of the non-polar molecules and removal from the reaction site, was non-polar. The polar modifier (PM) for CO2 was added to the freed to aid in the dissolution and removal of the polar components. The addition of a phase transfer agent (PTA) allowed a seamless transport of the ions and by-product between the aqueous and organic phases. DDAB, used as the PTA, is an effective phase transfer catalyst and showed enhancement to the coal dissolution process. COAL + DH- +H 2O → COAL.H2 + DHO-- This process has a great feature due to the fact that the chemicals were obtained without requir-ing to first convert coal to CO and H2 units as in indirect coal liquefaction. The experiments were conducted in a unique reactor set up that can be connected through two lines. one line to feed the reactor with supercritical CO 2 and the other connected to gas chromatograph. The use of the supercritical CO2 enhanced the solvent option due to the chemical extraction, in addition to the low environmental impact and energy cost. In this thesis the experiment were conducted at five different temperatures from atmos-pheric to 140°C, 3000 - 6000 psi with five component of feed mixture, namely water, HTA, PTA, coal, and PM in semi batch vessels reactor system with a volume of 100 mL. The results show that the chemicals were obtained without requiring to first convert coal to CO and H2 units as in indirect coal liquefaction. The results show that the conversion was found to be 91.8% at opti-mum feed mixtures values of 3, 1.0 and 5.4 for water: PM

  10. Hydrogen Detection With a Gas Sensor Array – Processing and Recognition of Dynamic Responses Using Neural Networks

    Directory of Open Access Journals (Sweden)

    Gwiżdż Patryk

    2015-03-01

    Full Text Available An array consisting of four commercial gas sensors with target specifications for hydrocarbons, ammonia, alcohol, explosive gases has been constructed and tested. The sensors in the array operate in the dynamic mode upon the temperature modulation from 350°C to 500°C. Changes in the sensor operating temperature lead to distinct resistance responses affected by the gas type, its concentration and the humidity level. The measurements are performed upon various hydrogen (17-3000 ppm, methane (167-3000 ppm and propane (167-3000 ppm concentrations at relative humidity levels of 0-75%RH. The measured dynamic response signals are further processed with the Discrete Fourier Transform. Absolute values of the dc component and the first five harmonics of each sensor are analysed by a feed-forward back-propagation neural network. The ultimate aim of this research is to achieve a reliable hydrogen detection despite an interference of the humidity and residual gases.

  11. Bis-gadolinium complexes for solid effect and cross effect dynamic nuclear polarization

    Energy Technology Data Exchange (ETDEWEB)

    Kaushik, Monu; Corzilius, Bjoern [Goethe-Universitaet Frankfurt am Main, Institut fuer Physikalische und Theoretische Chemie, Institut fuer Biophysikalische Chemie und Biomolekulares Magnetresonanzzentrum (BMRZ) (Germany); Qi, Mian; Godt, Adelheid [Fakultaet fuer Chemie und Centrum fuer Molekulare Materialien (CM2), Universitaet Bielefeld (Germany)

    2017-04-03

    High-spin complexes act as polarizing agents (PAs) for dynamic nuclear polarization (DNP) in solid-state NMR spectroscopy and feature promising aspects towards biomolecular DNP. We present a study on bis(Gd-chelate)s which enable cross effect (CE) DNP owing to spatial confinement of two dipolar-coupled electron spins. Their well-defined Gd..Gd distances in the range of 1.2-3.4 nm allowed us to elucidate the Gd..Gd distance dependence of the DNP mechanism and NMR signal enhancement. We found that Gd..Gd distances above 2.1 nm result in solid effect DNP while distances between 1.2 and 2.1 nm enable CE for {sup 1}H, {sup 13}C, and {sup 15}N nuclear spins. We compare 263 GHz electron paramagnetic resonance (EPR) spectra with the obtained DNP field profiles and discuss possible CE matching conditions within the high-spin system and the influence of dipolar broadening of the EPR signal. Our findings foster the understanding of the CE mechanism and the design of high-spin PAs for specific applications of DNP. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Neutron transmission measurements on hydrogen filled microspheres

    International Nuclear Information System (INIS)

    Dyrnjaja, Eva; Hummel, Stefan; Keding, Marcus; Smolle, Marie-Theres; Gerger, Joachim; Zawisky, Michael

    2014-01-01

    Hollow microspheres are promising candidates for future hydrogen storage technologies. Although the physical process for hydrogen diffusion through glass is well understood, measurements of static quantities (e.q. hydrogen pressure inside the spheres) as well as dynamic properties (e.g. diffusion rate of hydrogen through glass) are still difficult to handle due to the small size of the spheres (d≈15μm). For diffusion rate measurements, the long-term stability of the experiment is also mandatory due to the relatively slow diffusion rate. In this work, we present an accurate and long-term stable measurement technique for static and dynamic properties, using neutron radiography. Furthermore, possible applications for hydrogen filled microspheres within the scope of radiation issues are discussed

  13. Inelastic Transitions in Slow Collisions of Anti-Hydrogen with Hydrogen Atoms

    Science.gov (United States)

    Harrison, Robert; Krstic, Predrag

    2007-06-01

    We calculate excited adiabatic states and nonadiabatic coupling matrix elements of a quasimolecular system containing hydrogen and anti-hydrogen atoms, for a range of internuclear distances from 0.2 to 20 Bohrs. High accuracy is achieved by exact diagonalization of the molecular Hamiltionian in a large Gaussian basis. Nonadiabatic dynamics was calculated by solving MOCC equations. Positronium states are included in the consideration.

  14. Semiempirical quantum model approach for hydrogen adsorption in ZrNi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin-Hao, E-mail: binhao17@gmail.com [Department of Energy Application Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Huang, Chien-Chung [Department of Hydrogen Energy and Fuel Cells, Green Energy and Eco-Technology Center, ITRI, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Yeh, Yen-Lian; Jang, Ming-Jyi [Department of Automation and Control Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China)

    2013-12-15

    Highlights: •The hydrogen diffusion behavior in solid ZrNi alloy performs clearly by MD. •Shear and Young’s modulus agree with the experiment study very well. •Current model can apply to hydrogen-tech material development. -- Abstract: Hydrogen storage is an important topic because of its relevance to the future energy economy. Hydrogen diffusivity in materials plays an important role in hydrogen technology both for hydrogen separation and hydrogen storage. To clarify the mechanism of the rate-controlling step, diffusion mechanism of hydrogen in metallic materials is studied by molecular dynamics method. This study performs semi-empirical-quantum molecular dynamic simulations in order to clarify hydrogen atom diffusion behavior in ZrNi alloys materials. We investigate the mechanical properties change associated with temperature variation for ZrNi base alloys and also consider the influence of materials micro-structure change of hydrogen diffusion. Finally, current work presents a theoretically prediction of dynamical diffusion coefficient to compare diffusion kinetics of crystalline and amorphous structure.

  15. Hydrogen Absorption in Metal Thin Films and Heterostructures Investigated in Situ with Neutron and X-ray Scattering

    Directory of Open Access Journals (Sweden)

    Sara J. Callori

    2016-05-01

    Full Text Available Due to hydrogen possessing a relatively large neutron scattering length, hydrogen absorption and desorption behaviors in metal thin films can straightforwardly be investigated by neutron reflectometry. However, to further elucidate the chemical structure of the hydrogen absorbing materials, complementary techniques such as high resolution X-ray reflectometry and diffraction remain important too. Examples of work on such systems include Nb- and Pd-based multilayers, where Nb and Pd both have strong affinity to hydrogen. W/Nb and Fe/Nb multilayers were measured in situ with unpolarized and polarized neutron reflectometry under hydrogen gas charging conditions. The gas-pressure/hydrogen-concentration dependence, the hydrogen-induced macroscopic film swelling as well as the increase in crystal lattice plane distances of the films were determined. Ferromagnetic-Co/Pd multilayers were studied with polarized neutron reflectometry and in situ ferromagnetic resonance measurements to understand the effect of hydrogen absorption on the magnetic properties of the system. This electronic effect enables a novel approach for hydrogen sensing using a magnetic readout scheme.

  16. Waveguide transition with vacuum window for multiband dynamic nuclear polarization systems

    Energy Technology Data Exchange (ETDEWEB)

    Rybalko, Oleksandr; Bowen, Sean; Zhurbenko, Vitaliy [Technical University of Denmark, Ørsteds Plads 349, 2800 Kgs. Lyngby (Denmark); Ardenkjær-Larsen, Jan Henrik, E-mail: jhar@elektro.dtu.dk [Technical University of Denmark, Ørsteds Plads 349, 2800 Kgs. Lyngby (Denmark); GE Healthcare, Park Alle 295, Brøndby (Denmark)

    2016-05-15

    A low loss waveguide transition section and oversized microwave vacuum window covering several frequency bands (94 GHz, 140 GHz, 188 GHz) is presented. The transition is compact and was optimized for multiband Dynamic Nuclear Polarization (DNP) systems in a full-wave simulator. The window is more broadband than commercially available windows, which are usually optimized for single band operation. It is demonstrated that high-density polyethylene with urethane adhesive can be used as a low loss microwave vacuum window in multiband DNP systems. The overall assembly performance and dimensions are found using full-wave simulations. The practical aspects of the window implementation in the waveguide are discussed. To verify the design and simulation results, the window is tested experimentally at the three frequencies of interest.

  17. Investigation of hydrogen adsorption centers on Y2O3 by IR-spectroscopy method in diffusive-scattered light

    International Nuclear Information System (INIS)

    Zubkov, S.A.; Borovkov, V.Yu.

    1985-01-01

    Adsorption of hydrogen and carbon oxide at the yttrium oxide at 80 K (5x30 3 PaH 2 ) and 300 K (6.5x10 2 PaCO) respectively are studied by the method of IR spectroscopy. It is shown, that at the surface of yttrium oxide trained in vacuum at 970 K, at least four types of centres of hydrogen adsorption, able to polarize H-H bond in a molecule, exist. Acid-base couple is the highest polarized centre, in the content of which there is a coordination-unsaturated highly-charged yttrium cation. Low-temperature dissociation of hydrogen on Y 2 O 3 surface occurs on the centres which polarized H-H bond in molecule comparatively slow

  18. A Space-Based Observational Strategy for Hydrogen Cosmology Using Dynamic Polarimetry and Pattern Recognition

    Science.gov (United States)

    Burns, Jack O.; Nhan, Bang; Bradley, Richard F.; Tauscher, Keith A.; Rapetti, David; Switzer, Eric

    2018-06-01

    The redshifted 21-cm monopole is expected to be a powerful probe of the epoch of the first stars and galaxies (10 polarimetry that separates the polarized foreground from the unpolarized 21-cm signal. Initial results from a ground-based prototype called the Cosmic Twilight Polarimeter will be described which tentatively reveal the presence of the expected polarization signature from the foreground. Dynamic polarimetry, when combined with sophisticated pattern recognition techniques based on training sets, machine learning, and statistical information criteria offer promise for precise extraction of the 21-cm spectrum. We describe a new SmallSat mission concept, the Dark Ages Polarimetry Pathfinder (DAPPer), that will utilize these novel approaches for extending the recent detection of a 78 MHz signal down to lower frequencies where we can uniquely probe evidence for the first stars and dark matter.

  19. Perceiving polarization with the naked eye: characterization of human polarization sensitivity

    Science.gov (United States)

    Temple, Shelby E.; McGregor, Juliette E.; Miles, Camilla; Graham, Laura; Miller, Josie; Buck, Jordan; Scott-Samuel, Nicholas E.; Roberts, Nicholas W.

    2015-01-01

    Like many animals, humans are sensitive to the polarization of light. We can detect the angle of polarization using an entoptic phenomenon called Haidinger's brushes, which is mediated by dichroic carotenoids in the macula lutea. While previous studies have characterized the spectral sensitivity of Haidinger's brushes, other aspects remain unexplored. We developed a novel methodology for presenting gratings in polarization-only contrast at varying degrees of polarization in order to measure the lower limits of human polarized light detection. Participants were, on average, able to perform the task down to a threshold of 56%, with some able to go as low as 23%. This makes humans the most sensitive vertebrate tested to date. Additionally, we quantified a nonlinear relationship between presented and perceived polarization angle when an observer is presented with a rotatable polarized light field. This result confirms a previous theoretical prediction of how uniaxial corneal birefringence impacts the perception of Haidinger's brushes. The rotational dynamics of Haidinger's brushes were then used to calculate corneal retardance. We suggest that psychophysical experiments, based upon the perception of polarized light, are amenable to the production of affordable technologies for self-assessment and longitudinal monitoring of visual dysfunctions such as age-related macular degeneration. PMID:26136441

  20. Structural dynamics of N-ethylpropionamide clusters examined by nonlinear infrared spectroscopy

    International Nuclear Information System (INIS)

    Wang, Jianping; Yang, Fan; Zhao, Juan; Shi, Jipei

    2015-01-01

    In this work, the structural dynamics of N-ethylpropionamide (NEPA), a model molecule of β-peptides, in four typical solvents (DMSO, CH 3 CN, CHCl 3 , and CCl 4 ), were examined using the N—H stretching vibration (or the amide-A mode) as a structural probe. Steady-state and transient infrared spectroscopic methods in combination with quantum chemical computations and molecular dynamics simulations were used. It was found that in these solvents, NEPA exists in different aggregation forms, including monomer, dimer, and oligomers. Hydrogen-bonding interaction and local-solvent environment both affect the amide-A absorption profile and its vibrational relaxation dynamics and also affect the structural dynamics of NEPA. In particular, a correlation between the red-shifted frequency for the NEPA monomer from nonpolar to polar solvent and the vibrational excitation relaxation rate of the N—H stretching mode was observed

  1. Creating intense polarized electron beam via laser stripping and spin-orbit interaction

    International Nuclear Information System (INIS)

    Danilov, V.; Ptitsyn, V.; Gorlov, T.

    2010-01-01

    The recent advance in laser field make it possible to excite and strip electrons with definite spin from hydrogen atoms. The sources of hydrogen atoms with orders of magnitude higher currents (than that of the conventional polarized electron cathods) can be obtained from H - sources with good monochromatization. With one electron of H - stripped by a laser, the remained electron is excited to upper state (2P 3/2 and 2P 1/2 ) by a circular polarization laser light from FEL. Then, it is excited to a high quantum number (n=7) with mostly one spin direction due to energy level split of the states with a definite direction of spin and angular momentum in an applied magnetic field and then it is stripped by a strong electric field of an RF cavity. This paper presents combination of lasers and fields to get high polarization and high current electron source.

  2. Electron-impact ionization of atomic hydrogen: dynamical variational treatment

    Energy Technology Data Exchange (ETDEWEB)

    Defrance, P.; Lecointre, J. [Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Kereselidze, T.; Machavariani, Z.S. [Department of Exact and Natural Sciences, Tbilissi State University, Tbilissi (Georgia)

    2011-10-15

    A simple and straightforward calculating scheme is proposed for electron-impact single and multiple ionization of atoms. The method is based on the application of the Hulthen-Kohn dynamical variational principle. An effective charge seen by the scattered electron is determined for a certain type of trial wave functions mathematically in a rigorous way excluding any empirical assumptions. Validity of the elaborated approach is assessed by calculating triply differential cross section (TDCS) for electron-impact ionization of hydrogen. It is shown that, inclusion of the effective charge into the calculation reduces height of a 'binary peak' in comparison with the first Born approximation result. The height of a 'recoil peak' depends on the sign of the effective charge. The calculated TDCS are compared with the available experimental data and with the results of sophisticated theories and agreement is found. (authors)

  3. Molecular dynamics simulation of hydrogen isotope injection into graphene

    International Nuclear Information System (INIS)

    Nakamura, Hiroaki; Takayama, Arimichi; Ito, Atsushi

    2007-07-01

    We reveal the hydrogen isotope effect of three chemical reactions, i.e., the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO) potential. We find that the reflection by π-electron does not depend on the mass of the incident isotope, but the peak of the reflection by nuclear moves to higher side of incident energy. In addition to the reflection, we also find that the absorption ratio in the positive z side of the graphene becomes larger, as the mass of the incident isotope becomes larger. On the other hand, the absorption ratio in the negative z side of the graphene becomes smaller. Last, it is found that the penetration ratio does not depend on the mass of the incident isotope because the graphene potential is not affected by the mass. (author)

  4. Photon beam polarization and non-dipolar angular distributions

    International Nuclear Information System (INIS)

    Peshkin, M.

    1996-01-01

    Angular distributions of ejecta from unoriented atoms and molecules depend upon the polarization state of the incident x-rays as well as upon the dynamics of the physical systems being studied. I recommend a simple geometrical way of looking at the polarization and its effects upon angular distributions. The polarization is represented as a vector in a parameter space that faithfully represents the polarization of the beam. The simple dependence of the angular dependence of the angular distributions on the polarization vector enables easy extraction of the dynamical information contained in those angular distributions. No new physical results emerge from this geometrical approach, but known consequences of the symmetries appear in an easily visualized form that I find pleasing and that has proved to be useful for planning experiments and for analyzing data

  5. Exciton versus Free Carrier Photogeneration in Organometal Trihalide Perovskites Probed by Broadband Ultrafast Polarization Memory Dynamics

    Science.gov (United States)

    Sheng, ChuanXiang; Zhang, Chuang; Zhai, Yaxin; Mielczarek, Kamil; Wang, Weiwei; Ma, Wanli; Zakhidov, Anvar; Vardeny, Z. Valy

    2015-03-01

    We studied the ultrafast transient response of photoexcitations in two hybrid organic-inorganic perovskite films used for high efficiency photovoltaic cells, namely, CH3NH3PbI3 and CH3NH3PbI1.1Br1.9 using polarized broadband pump-probe spectroscopy in the spectral range of 0.3-2.7 eV with 300 fs time resolution. For CH3NH3PbI3 with above-gap excitation we found both photogenerated carriers and excitons, but only carriers are photogenerated with below-gap excitation. In contrast, mainly excitons are photogenerated in CH3NH3PbI1.1Br1.9 . Surprisingly, we also discovered in CH3NH3PbI3 , but not in CH3NH3PbI1.1Br1.9 , transient photoinduced polarization memory for both excitons and photocarriers, which is also reflected in the steady state photoluminescence. From the polarization memory dynamics we obtained the excitons diffusion constant in CH3NH3PbI3 , D ≈0.01 cm2 s-1 .

  6. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K.

    Science.gov (United States)

    Thurber, Kent R; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2013-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20-25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier, but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized (13)C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional (13)C MAS NMR spectra of frozen solutions of uniformly (13)C-labeled l-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly (13)C-labeled amino acids. Published by Elsevier Inc.

  7. Geissen polarization facility. I. Lambshift source

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, W; Berg, H; Krause, H H; Ulbricht, J; Clausnitzer, G [Giessen Univ. (Germany, F.R.). Strahlenzentrum

    1977-06-15

    A source for the production of polarized negative hydrogen or deuterium ions following the Lambshift method is described. A duoplasmatron with expansion cup and extended ion optics is used. The polarization is generated by a diabetic zero field passage of the metastable atoms. For precision experiments the polarization can be switched 'on' and 'off' with a frequency of 1 kHz by a disturbance with a transverse magnetic field. The quantization axis can be rotated with a Wien filter. All source components are installed in a compact vacuum chamber, which allows high effective pumping speeds. The overal length of the source including the Wien filter is 1.7m. With a 10mm diameter cesium canal typical H/sup -/ currents of 0.6-0.75 ..mu..A (P=0.7 to 0.75) and maximum currents of 0.9..mu..A are obtained.

  8. Predicting the Noise of High Power Fluid Targets Using Computational Fluid Dynamics

    Science.gov (United States)

    Moore, Michael; Covrig Dusa, Silviu

    The 2.5 kW liquid hydrogen (LH2) target used in the Qweak parity violation experiment is the highest power LH2 target in the world and the first to be designed with Computational Fluid Dynamics (CFD) at Jefferson Lab. The Qweak experiment determined the weak charge of the proton by measuring the parity-violating elastic scattering asymmetry of longitudinally polarized electrons from unpolarized liquid hydrogen at small momentum transfer (Q2 = 0 . 025 GeV2). This target satisfied the design goals of bench-marked with the Qweak target data. This work is an essential component in future designs of very high power low noise targets like MOLLER (5 kW, target noise asymmetry contribution < 25 ppm) and MESA (4.5 kW).

  9. Dynamic flowgraph modeling of process and control systems of a nuclear-based hydrogen production plant

    Energy Technology Data Exchange (ETDEWEB)

    Al-Dabbagh, Ahmad W. [Faculty of Engineering and Applied Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ontario (Canada); Lu, Lixuan [Faculty of Energy Systems and Nuclear Science, Faculty of Engineering and Applied Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ontario (Canada)

    2010-09-15

    Modeling and analysis of system reliability facilitate the identification of areas of potential improvement. The Dynamic Flowgraph Methodology (DFM) is an emerging discrete modeling framework that allows for capturing time dependent behaviour, switching logic and multi-state representation of system components. The objective of this research is to demonstrate the process of dynamic flowgraph modeling of a nuclear-based hydrogen production plant with the copper-chlorine (Cu-Cl) cycle. Modeling of the thermochemical process of the Cu-Cl cycle in conjunction with a networked control system proposed for monitoring and control of the process is provided. This forms the basis for future component selection. (author)

  10. Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes

    Science.gov (United States)

    Teng, Xiaojing; Huang, Qi; Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

    2018-06-01

    The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations. The decrease in the diffusivity of water with the concentration of simple ions and urea can be described by a simple model in which the water molecules hydrogen bonded to the solutes are considered to diffuse at the same rate as the solutes, while the remainder of the water molecules are considered to be bulk and diffuse at almost the same rate as pure water. On the other hand, the decrease in the diffusivity of water with the concentration of TMAO is apparently affected by a decrease in the diffusion rate of the bulk water molecules in addition to the decrease due to the water molecules hydrogen bonded to TMAO. In other words, TMAO enhances the viscosity of water, while urea barely affects it. Overall, this separation of water molecules into those that are hydrogen bonded to solute and those that are bulk can provide a useful means of understanding the short- and long-range effects of solutes on water.

  11. Vitamin E Circular Dichroism Studies: Insights into Conformational Changes Induced by the Solvent’s Polarity

    Directory of Open Access Journals (Sweden)

    Drew Marquardt

    2016-12-01

    Full Text Available We used circular dichroism (CD to study differences in CD spectra between α-, δ-, and methylated-α-tocopherol in solvents with different polarities. CD spectra of the different tocopherol structures differ from each other in intensity and peak locations, which can be attributed to chromanol substitution and the ability to form hydrogen bonds. In addition, each structure was examined in different polarity solvents using the Reichardt index—a measure of the solvent’s ionizing ability, and a direct measurement of solvent–solute interactions. Differences across solvents indicate that hydrogen bonding is a key contributor to CD spectra at 200 nm. These results are a first step in examining the hydrogen bonding abilities of vitamin E in a lipid bilayer.

  12. Detonation of hydrogen-air mixtures

    International Nuclear Information System (INIS)

    Lee, J.H.S.; Knystautas, R.; Benedick, W.B.

    1983-01-01

    The detonation of a hydrogen-air cloud subsequent to an accidental release of hydrogen into ambient surroundings cannot be totally ruled out in view of the relative sensitivity of the hydrogen-air system. The present paper investigates the key parameters involved in hydrogen-air detonations and attempts to establish quantitative correlations between those that have important practical implications. Thus, for example, the characteristic length scale lambda describing the cellular structure of a detonation front is measured for a broad range of hydrogen-air mixtures and is quantitatively correlated with the key dynamic detonation properties such as detonability, transmission and initiation

  13. Development of a Hydrogen Møller Polarimeter for Precision Parity-Violating Electron Scattering

    Science.gov (United States)

    Gray, Valerie M.

    2013-10-01

    Parity-violating electron scattering experiments allow for testing the Standard Model at low energy accelerators. Future parity-violating electron scattering experiments, like the P2 experiment at the Johannes Gutenberg University, Mainz, Germany, and the MOLLER and SoLID experiments at Jefferson Lab will measure observables predicted by the Standard Model to high precision. In order to make these measurements, we will need to determine the polarization of the electron beam to sub-percent precision. The present way of measuring the polarization, with Møller scattering in iron foils or using Compton laser backscattering, will not easily be able to reach this precision. The novel Hydrogen Møller Polarimeter presents a non-invasive way to measure the electron polarization by scattering the electron beam off of atomic hydrogen gas polarized in a 7 Tesla solenoidal magnetic trap. This apparatus is expected to be operational by 2016 in Mainz. Currently, simulations of the polarimeter are used to develop the detection system at College of William & Mary, while the hydrogen trap and superconducting solenoid magnet are being developed at the Johannes Gutenberg University, Mainz. I will discuss the progress of the design and development of this novel polarimeter system. This material is based upon work supported by the National Science Foundation under Grant No. PHY-1206053.

  14. Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN-Li complexes.

    Science.gov (United States)

    Deng, Qing-ming; Zhao, Lina; Luo, You-hua; Zhang, Meng; Zhao, Li-xia; Zhao, Yuliang

    2011-11-01

    Through first-principles calculations, we found doping carbon atoms onto BN monolayers (BNC) could significantly strengthen the Li bond on this material. Unlike the weak bond strength between Li atoms and the pristine BN layer, it is observed that Li atoms are strongly hybridized and donate their electrons to the doped substrate, which is responsible for the enhanced binding energy. Li adsorbed on the BNC layer can serve as a high-capacity hydrogen storage medium, without forming clusters, which can be recycled at room temperature. Eight polarized H(2) molecules are attached to two Li atoms with an optimal binding energy of 0.16-0.28 eV/H(2), which results from the electrostatic interaction of the polarized charge of hydrogen molecules with the electric field induced by positive Li atoms. This practical carbon-tuned BN-Li complex can work as a very high-capacity hydrogen storage medium with a gravimetric density of hydrogen of 12.2 wt%, which is much higher than the gravimetric goal of 5.5 wt % hydrogen set by the U.S. Department of Energy for 2015.

  15. Sodium Borohydride/Hydrogen Peroxide Fuel Cells For Space Application

    Science.gov (United States)

    Valdez, T. I.; Deelo, M. E.; Narayanan, S. R.

    2006-01-01

    This viewgraph presentation examines Sodium Borohydride and Hydrogen Peroxide Fuel Cells as they are applied to space applications. The topics include: 1) Motivation; 2) The Sodium Borohydride Fuel Cell; 3) Sodium Borohydride Fuel Cell Test Stands; 4) Fuel Cell Comparisons; 5) MEA Performance; 6) Anode Polarization; and 7) Electrode Analysis. The benefits of hydrogen peroxide as an oxidant and benefits of sodium borohydride as a fuel are also addressed.

  16. On the dynamics of excited atoms in time dependent electromagnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Foerre, Morten

    2004-06-01

    theories. The deviations were local in the sense that they appeared at a certain range of field parameters and for specific states. The intershell dynamics of lithium where different manifolds meet and interact was studied in a separate theoretical work. This kind of dynamics is especially important due to its prevalence in the selective field ionization (S FI) technique. We considered it from two different theoretical models, including a close coupling integration of the Schroedinger equation and an analytical multichannel Landau-Zener-Stueckelberg model. Results from such studies are decisive in order to uncover experimental opportunities and limitations. The ability for extensive simplification of the theoretical treatment of intrashell dynamics of pure hydrogenic systems opens for many potential analytical models. Such dynamics is effectively described by two independent two-level systems, which is a dramatic simplification of the problem. This also put some constraints on the range of variety of the dynamics. The ability of quantum control in transitions are restricted, since the number of free variables becomes very limited. These are some of the aspects we have looked into. We have also considered highly non-linear processes like multiphoton intrashell resonances in linearly and circularly polarized fields, with emphasis on the dependence of broadening and resonance shift on the field strength. Analytical formulas for resonance positions and widths were obtained, based on an analytical two-level model. In the last period of time we have looked in some detail into the dynamics of lower lying hydrogenic states in intense ultrashort laser pulses. with emphasis on the ionization process. Different features like atomic stabilization, and its dependence on the orientation of the field with respect to the symmetry axis of the atomic states, were considered.

  17. On the dynamics of excited atoms in time dependent electromagnetic fields

    International Nuclear Information System (INIS)

    Foerre, Morten

    2004-06-01

    theories. The deviations were local in the sense that they appeared at a certain range of field parameters and for specific states. The intershell dynamics of lithium where different manifolds meet and interact was studied in a separate theoretical work. This kind of dynamics is especially important due to its prevalence in the selective field ionization (S FI) technique. We considered it from two different theoretical models, including a close coupling integration of the Schroedinger equation and an analytical multichannel Landau-Zener-Stueckelberg model. Results from such studies are decisive in order to uncover experimental opportunities and limitations. The ability for extensive simplification of the theoretical treatment of intrashell dynamics of pure hydrogenic systems opens for many potential analytical models. Such dynamics is effectively described by two independent two-level systems, which is a dramatic simplification of the problem. This also put some constraints on the range of variety of the dynamics. The ability of quantum control in transitions are restricted, since the number of free variables becomes very limited. These are some of the aspects we have looked into. We have also considered highly non-linear processes like multiphoton intrashell resonances in linearly and circularly polarized fields, with emphasis on the dependence of broadening and resonance shift on the field strength. Analytical formulas for resonance positions and widths were obtained, based on an analytical two-level model. In the last period of time we have looked in some detail into the dynamics of lower lying hydrogenic states in intense ultrashort laser pulses. with emphasis on the ionization process. Different features like atomic stabilization, and its dependence on the orientation of the field with respect to the symmetry axis of the atomic states, were considered

  18. Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

    KAUST Repository

    Forrest, Katherine A.

    2012-07-26

    Grand canonical Monte Carlo (GCMC) simulations were performed to investigate hydrogen sorption in an rht-type metal-organic framework (MOF), PCN-61. The MOF was shown to have a large hydrogen uptake, and this was studied using three different hydrogen potentials, effective for bulk hydrogen, but of varying sophistication: a model that includes only repulsion/dispersion parameters, one augmented with charge-quadrupole interactions, and one supplemented with many-body polarization interactions. Calculated hydrogen uptake isotherms and isosteric heats of adsorption, Q st, were in quantitative agreement with experiment only for the model with explicit polarization. This success in reproducing empirical measurements suggests that modeling MOFs that have open metal sites is feasible, though it is often not considered to be well described via a classical potential function; here it is shown that such systems may be accurately described by explicitly including polarization effects in an otherwise traditional empirical potential. Decomposition of energy terms for the models revealed deviations between the electrostatic and polarizable results that are unexpected due to just the augmentation of the potential surface by the addition of induction. Charge-quadrupole and induction energetics were shown to have a synergistic interaction, with inclusion of the latter resulting in a significant increase in the former. Induction interactions strongly influence the structure of the sorbed hydrogen compared to the models lacking polarizability; sorbed hydrogen is a dipolar dense fluid in the MOF. This study demonstrates that many-body polarization makes a critical contribution to gas sorption structure and must be accounted for in modeling MOFs with polar interaction sites. © 2012 American Chemical Society.

  19. Estimating Allee dynamics before they can be observed: polar bears as a case study.

    Science.gov (United States)

    Molnár, Péter K; Lewis, Mark A; Derocher, Andrew E

    2014-01-01

    Allee effects are an important component in the population dynamics of numerous species. Accounting for these Allee effects in population viability analyses generally requires estimates of low-density population growth rates, but such data are unavailable for most species and particularly difficult to obtain for large mammals. Here, we present a mechanistic modeling framework that allows estimating the expected low-density growth rates under a mate-finding Allee effect before the Allee effect occurs or can be observed. The approach relies on representing the mechanisms causing the Allee effect in a process-based model, which can be parameterized and validated from data on the mechanisms rather than data on population growth. We illustrate the approach using polar bears (Ursus maritimus), and estimate their expected low-density growth by linking a mating dynamics model to a matrix projection model. The Allee threshold, defined as the population density below which growth becomes negative, is shown to depend on age-structure, sex ratio, and the life history parameters determining reproduction and survival. The Allee threshold is thus both density- and frequency-dependent. Sensitivity analyses of the Allee threshold show that different combinations of the parameters determining reproduction and survival can lead to differing Allee thresholds, even if these differing combinations imply the same stable-stage population growth rate. The approach further shows how mate-limitation can induce long transient dynamics, even in populations that eventually grow to carrying capacity. Applying the models to the overharvested low-density polar bear population of Viscount Melville Sound, Canada, shows that a mate-finding Allee effect is a plausible mechanism for slow recovery of this population. Our approach is generalizable to any mating system and life cycle, and could aid proactive management and conservation strategies, for example, by providing a priori estimates of minimum

  20. Spin-polarization dependent carrier recombination dynamics and spin relaxation mechanism in asymmetrically doped (110) n-GaAs quantum wells

    Science.gov (United States)

    Teng, Lihua; Jiang, Tianran; Wang, Xia; Lai, Tianshu

    2018-05-01

    Carrier recombination and electron spin relaxation dynamics in asymmetric n-doped (110) GaAs/AlGaAs quantum wells are investigated with time-resolved pump-probe spectroscopy. The experiment results reveal that the measured carrier recombination time depends strongly on the polarization of pump pulse. With the same pump photon flux densities, the recombination time of spin-polarized carriers is always longer than that of the spin-balanced carriers except at low pump photon flux densities, this anomaly originates from the polarization-sensitive nonlinear absorption effect. Differing from the traditional views, in the low carrier density regime, the D'yakonov-Perel' (DP) mechanism can be more important than the Bir-Aronov-Pikus (BAP) mechanism, since the DP mechanism takes effect, the spin relaxation time in (110) GaAs QWs is shortened obviously via asymmetric doping.

  1. Intra- und intermolecular hydrogen bonds. Spectroscopic, quantum chemical and molecular dynamics studies

    International Nuclear Information System (INIS)

    Simperler, A.

    1999-03-01

    Intra- and intermolecular H-bonds have been investigated with spectroscopic, quantum chemical, and molecular dynamics methods. The work is divided into the following three parts: 1. Intramolecular interactions in ortho-substituted phenols. Theoretical and experimental data that characterizes the intramolecular hydrogen bonds in 48 different o-substituted phenols are discussed. The study covers various kinds of O-H ... Y -type interactions (Y= N, O, S, F, Cl, Br, I, C=C, C=-C, and C-=N). The bond strength sequences for several series of systematically related compounds as obtained from IR spectroscopy data (i.e., v(OH) stretching frequencies) are discussed and reproduced with several theoretical methods (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/6-31++G(d,p), B3LYP/DZVP, MP2/6-31G(d,p), and MP2/6-31++G(d,p) levels of theory). The experimentally determined sequences are interpreted in terms of the intrinsic properties of the molecules: hydrogen bond distances, Mulliken partial charges, van der Waals radii, and electron densities of the Y-proton acceptors. 2. Competitive hydrogen bonds and conformational equilibria in 2,6-disubstituted phenols containing two different carbonyl substituents. The rotational isomers of ten unsymmetrical 2,6-disubstituted phenols as obtained by combinations of five different carbonyl substituents (COOH, COOCH 3 , CHO, COCH 3 , and CONH 2 ) have been theoretically investigated at the B3LYP/6-31G(d,p) level of theory. The relative stability of four to five conformers of each compound were determined by full geometry optimization for free molecules as well as for molecules in reaction fields with dielectric constants up to ε=37.5. A comparison with IR spectroscopic data of available compounds revealed excellent agreement with the theoretically predicted stability sequences and conformational equilibria. The stability of a conformer could be interpreted to be governed by the following two contributions: (i) an attractive hydrogen bond

  2. The effect of motion on dynamic nuclear polarization: A new theoretical development

    International Nuclear Information System (INIS)

    Coffino, A.R.

    1989-01-01

    Dynamic Nuclear Polarization (DNP) is a magnetic resonance technique which uses two different radiation sources: a radiofrequency field and microwave field to radiate nuclei and electrons, respectively. The DNP experiment probes the nature of the interaction between nuclei and electrons. The maximum of the resonance signal from the nucleus is plotted as a function of microwave frequency for the case of the microwaves on and off. The DNP signal is the ratio of these two signals and is termed the enhancement of the nuclear signal. This thesis considers the theory of the DNP signal based on the density matrix formulation of the Stochastic Liouville Equation, which incorporates the spin-spin interactions, spin-field interactions and a stochastic dynamics process which modulates these interactions. The case of one electron coupled to one spin one-half nucleus is considered. Such a formulation has never been developed. The thesis demonstrates that previous partial theories have attempted to incorporate dynamics have been incorrect. This theoretical development demonstrates, for the first time, how dynamics affects the DNP lineshapes. This theory predicts that DNP spectra change smoothly from the no motion to the fast motion region, and reproduces the known analytic answers in both the no-motion and the fast-motion limit. The most important observation of the results is that a DNP signal for a motional rate in the intermediate motional region looks like a superposition of a no-motion and fast-motion signal

  3. Effects of the fermionic vacuum polarization in QED

    Energy Technology Data Exchange (ETDEWEB)

    Medeiros, M.F.X.P.; Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil); Barone, F.E.

    2018-01-15

    Some effects of vacuum polarization in QED due to the presence of field sources are investigated. We focus on effects with no counter-part in Maxwell electrodynamics. The Uehling interaction energy between two stationary point-like charges is calculated exactly in terms of Meijer-G functions. Effects induced on a hydrogen atom by the vacuum polarization in the vicinity of a Dirac string are considered. We also calculate the interaction between two parallel Dirac strings and corrections to the energy levels of a quantum particle constrained to move on a ring circumventing a solenoid. (orig.)

  4. Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

    Science.gov (United States)

    Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

    2018-01-01

    Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.

  5. Dynamics and Morphology of Saturn’s North Polar Region During Cassini’s Final Year

    Science.gov (United States)

    Blalock, John J.; Sayanagi, Kunio M.; Ingersoll, Andrew P.; Dyudina, Ulyana A.; Ewald, Shawn; McCabe, Ryan M.; Gunnarson, Jacob; Garland, Justin; Gallego, Angelina

    2017-10-01

    We present an analysis of Saturn’s north polar region utilizing Cassini ISS images captured in visible and near-infrared wavelengths during late 2016 and 2017, including images captured during Cassini’s Grand Finale orbits. To measure the wind field in the region, we utilize the two-dimensional correlation imaging velocimetry (CIV) technique. We also calculate the relative vorticity and divergence from the wind field. To detect changes in the dynamics, we compare measurements of the wind, relative vorticity, and divergence in 2012 and 2013 with those from 2016/2017. We also compare cloud reflectivity between 2012/2013 and 2016/2017 in images that show the north pole under similar illumination conditions. To detect changes in cloud reflectivity, we utilize a Minnaert correction to calculate the zonal mean reflectivity as a function of latitude. Furthermore, we compare the winds and cloud reflectivity at several wavelengths in order to look for changes occurring at different altitudes. Our results indicate that while the dynamics of the north polar region have remained relatively stable, there have been significant morphology changes that have resulted in dramatic color changes. We hypothesize that these changes are a result of the seasonal cycle and linked to the increased production of photochemical hazes in the atmosphere. Our work has been supported by NASA PATM NNX14AK07G, NSF AAG 1212216, and NASA NESSF NNX15AQ70H.

  6. Hydration of non-polar anti-parallel β-sheets

    International Nuclear Information System (INIS)

    Urbic, Tomaz; Dias, Cristiano L.

    2014-01-01

    In this work we focus on anti-parallel β-sheets to study hydration of side chains and polar groups of the backbone using all-atom molecular dynamics simulations. We show that: (i) water distribution around the backbone does not depend significantly on amino acid sequence, (ii) more water molecules are found around oxygen than nitrogen atoms of the backbone, and (iii) water molecules around nitrogen are highly localized in the planed formed by peptide backbones. To study hydration around side chains we note that anti-parallel β-sheets exhibit two types of cross-strand pairing: Hydrogen-Bond (HB) and Non-Hydrogen-Bond (NHB) pairing. We show that distributions of water around alanine, leucine, and valine side chains are very different at HB compared to NHB faces. For alanine pairs, the space between side chains has a higher concentration of water if residues are located in the NHB face of the β-sheet as opposed to the HB face. For leucine residues, the HB face is found to be dry while the space between side chains at the NHB face alternates between being occupied and non-occupied by water. Surprisingly, for valine residues the NHB face is dry, whereas the HB face is occupied by water. We postulate that these differences in water distribution are related to context dependent propensities observed for β-sheets

  7. Polarimeters for the AGS polarized-proton beam

    Energy Technology Data Exchange (ETDEWEB)

    Crabb, D.G.; Bonner, B.; Buchanan, J.

    1983-01-01

    This report describes the three polarimeters which will be used to measure the beam polarization at the AGS polarized beam facility. The beam polarization will be measured before injection into the AGS, during acceleration, and after extraction from the AGS. The 200-MeV polarimeter uses scintillation-counter telescopes to measure the asymmetry in p-carbon inclusive scattering. The internal polarimeter can measure the beam polarization at up to five selected times during acceleration. A continuously spooled nylon filament is swung into the beam at the appropriate time and the asymmetry in pp elastic scattering measured by two scintillation-counter telescopes. This is a relative polarimeter which can be calibrated by the absolute external polarimeter located in the D extracted-beam line. This polarimeter uses scintillation counters in two double-arm magnetic spectrometers to measure clearly the asymmetry in pp elastic scattering from a liquid hydrogen target. The specific features and operation of each polarimeter will be discussed.

  8. Polarimeters for the AGS polarized-proton beam

    International Nuclear Information System (INIS)

    Crabb, D.G.; Bonner, B.; Buchanan, J.

    1983-01-01

    This report describes the three polarimeters which will be used to measure the beam polarization at the AGS polarized beam facility. The beam polarization will be measured before injection into the AGS, during acceleration, and after extraction from the AGS. The 200-MeV polarimeter uses scintillation-counter telescopes to measure the asymmetry in p-carbon inclusive scattering. The internal polarimeter can measure the beam polarization at up to five selected times during acceleration. A continuously spooled nylon filament is swung into the beam at the appropriate time and the asymmetry in pp elastic scattering measured by two scintillation-counter telescopes. This is a relative polarimeter which can be calibrated by the absolute external polarimeter located in the D extracted-beam line. This polarimeter uses scintillation counters in two double-arm magnetic spectrometers to measure clearly the asymmetry in pp elastic scattering from a liquid hydrogen target. The specific features and operation of each polarimeter will be discussed

  9. Polarization observables of the d-vector p-vector → p-vector d reaction and one-neutron-exchange approximation

    International Nuclear Information System (INIS)

    Kobushkin, A.P.; Syamtomov, A.I.; Perdrisat, C.F.; Punjabi, V.

    1994-01-01

    The polarization observables in the elastic scattering of polarized deuterons on a polarized hydrogen target, with measurement of the recoil proton polarization, are considered. The observables are calculated in the one-neutron exchange approximation, for the special case of backward scattering (Θ c.m = 180 degree). Several new relations between polarization observables of the reaction are derived within the framework of this approximation. (author). 20 refs., 3 figs

  10. Hydrogen effects in duplex stainless steel welded joints - electrochemical studies

    Science.gov (United States)

    Michalska, J.; Łabanowski, J.; Ćwiek, J.

    2012-05-01

    In this work results on the influence of hydrogen on passivity and corrosion resistance of 2205 duplex stainless steel (DSS) welded joints are described. The results were discussed by taking into account three different areas on the welded joint: weld metal (WM), heat-affected zone (HAZ) and parent metal. The corrosion resistance was qualified with the polarization curves registered in a synthetic sea water. The conclusion is that, hydrogen may seriously deteriorate the passive film stability and corrosion resistance to pitting of 2205 DSS welded joints. The presence of hydrogen in passive films increases corrosion current density and decreases the potential of the film breakdown. It was also found that degree of susceptibility to hydrogen degradation was dependent on the hydrogen charging conditions. WM region has been revealed as the most sensitive to hydrogen action.

  11. Proton polarizing system with Ar-ion laser for p-vector-RI scattering experiments

    International Nuclear Information System (INIS)

    Wakui, T.; Hatano, M.; Sakai, H.; Uesaka, T.; Tamii, A.

    2005-01-01

    A proton polarizing system for use in scattering experiments with radioactive isotope beams is described. Protons in a naphthalene crystal doped with pentacene are polarized in a magnetic field of 0.3T at 100K by transferring a large population difference among the photo-excited triplet states of pentacene to the hydrogen nuclei. An Ar-ion laser, which demands minimal maintenance during scattering experiments, is employed to excite the pentacene molecules. A proton polarization of 37% is obtained

  12. Polarized IR spectra of resonance assisted hydrogen bond (RAHB) in 2-hydroxyazobenzenes

    International Nuclear Information System (INIS)

    Rospenk, Maria; Majewska, Paulina; Czarnik-Matusewicz, Boguslawa; Sobczyk, Lucjan

    2006-01-01

    The polarized IR spectra in the region 4000-400 cm -1 over the temperature range 298-370 K of liquid crystalline (LC) 4-chloro-2'-hydroxy-4'-pentyloxyazobenzene (CHPAB) containing strong O-H...N RAHBs were studied. It has been established that molecules of this compound undergoes a spontaneous ordering in thin layers (10-20 μm) between the KRS-5 plates. The order degree expressed by the S parameter exceeds 0.6 for the Smectic A and crystalline phases. The best indicator of orientation is the mode at 1084 cm -1 as its transition dipole moment is oriented parallel to the long axis of the molecule. A good marker is also the γ(OH) band with the transition dipole moment nearly perpendicular to the long axis. The intramolecular O-H...N hydrogen bonding shows features characteristic of RAHB. The transition dipole moment of the ν(OH) vibrations forms with the long axis of the molecule the angle equal to 43 ± 3 deg. (the OH bond is oriented to this axis at the angle of 9 deg.) that convincingly speaks in favour of a coupling between the proton and π-electron motions. Similar behaviour is manifested by a broad absorption in the finger print region that can be interpreted in terms of the modification of the potential energy shape due to the plane-to-plane intermolecular interaction and appearance of the second minimum. A marked ordering of molecules in the isotropic phase is also observed evidencing some alignment of molecules extended far beyond the monomolecular layers on the surfaces of the KRS-5 windows

  13. Vacuum polarization in Coulomb field revisited

    Energy Technology Data Exchange (ETDEWEB)

    Zamastil, J., E-mail: zamastil@karlov.mff.cuni.cz; Šimsa, D.

    2017-04-15

    Simplified derivation of Wichmann–Kroll term is presented. The derivation uses two formulas for hypergeometric functions, but otherwise is elementary. It is found that Laplace transform of the vacuum charge density diverges at zero momentum transfer. This divergence has nothing to do with known ultraviolet divergence. The latter is related to the large momentum behavior of the pertinent integral, while the former to the small momentum behavior. When these divergences are removed, the energy shift caused by vacuum polarization for an ordinary hydrogen obtained here is in an exact agreement with the result obtained by Wichmann and Kroll. Also, for muonic hydrogen the result obtained here reasonably agrees with that given in literature.

  14. Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose I beta

    Science.gov (United States)

    In the crystal structure of cellulose Ibeta, disordered hydrogen (H) bonding can be represented by the average of two mutually exclusive H bonding schemes that have been designated A and B. An unanswered question is whether A and B interconvert dynamically, or whether they are static but present in ...

  15. The hydrogen dynamics of CsH5(PO4)2 studied by means of nuclear magnetic resonance

    International Nuclear Information System (INIS)

    Gradisek, A; Dimnik, B; Vrtnik, S; Dolinsek, J; Wencka, M; Zdanowska Fraczek, M; Lavrova, G V

    2011-01-01

    We have investigated the hydrogen dynamics of cesium pentahydrogen diphosphate, CsH 5 (PO 4 ) 2 , by means of nuclear magnetic resonance (NMR) spectroscopy, in order to address the question of why there is no superprotonic phase transition in this compound, in contrast to other structurally similar hydrogen-bonded ionic salts, where a superprotonic transition is frequently found to be present. The analysis of the NMR spectrum and the spin-lattice relaxation rate revealed that the temperature-dependent hydrogen dynamics of CsH 5 (PO 4 ) 2 involves motional processes (the intra-H-bond jumps and the inter-H-bond jumps at elevated temperatures, as a mechanism of the ionic conductivity) identical to those for the other H-bonded superprotonic salts. The considerably stronger H-bond network in CsH 5 (PO 4 ) 2 prompts the search for a higher superprotonic transition temperature. However, due to the relatively weak bonding between the {[H 2 PO 4 ]} ∞ planes in the [100] direction of the CsH 5 (PO 4 ) 2 structure by means of the ionic bonding via the cesium atoms and the small number of H bonds in that direction (where out of five H bonds in the unit cell, four are directed within the {[H 2 PO 4 ]} ∞ planes and only one is between the planes), the bonds between the planes become thermally broken and the crystal melts before the H-bond network rearranges via water release into an open structure typical of the superprotonic phase. Were the coupling between the {[H 2 PO 4 ]} ∞ planes in the CsH 5 (PO 4 ) 2 somewhat stronger, the superprotonic transition would occur in the same manner as it does in other structurally related hydrogen-bonded ionic salts.

  16. Vesicular transport protein Arf6 modulates cytoskeleton dynamics for polar body extrusion in mouse oocyte meiosis.

    Science.gov (United States)

    Duan, Xing; Zhang, Hao-Lin; Pan, Meng-Hao; Zhang, Yu; Sun, Shao-Chen

    2018-02-01

    Arf6 (ADP-ribosylation factor 6) is known to play important roles in membrane dynamics through the regulation of actin filament reorganization for multiple cellular processes such as cytokinesis, phagocytosis, cell migration and tumor cell invasion. However, the functions of Arf6 in mammalian oocyte meiosis have not been clarified. In present study we showed that Arf6 expressed in mouse oocytes and was mainly distributed around the spindle during meiosis. Depletion of Arf6 by morpholino microinjection caused oocytes failing to extrude first polar body. Further analysis indicated that Arf6 knock down caused the aberrant actin distribution, which further induced the failure of meiotic spindle movement. And the loss of oocyte polarity also confirmed this. The regulation of Arf6 on actin filaments in mouse oocytes might be due to its effects on the phosphorylation level of cofilin and the expression of Arp2/3 complex. Moreover, we found that the decrease of Arf6 caused the disruption of spindle formation, indicating the multiple roles of Arf6 on cytoskeleton dynamics in meiosis. In summary, our results indicated that Arf6 was involved in mouse oocyte meiosis through its functional roles in actin-mediated spindle movement and spindle organization. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Attractor hopping between polarization dynamical states in a vertical-cavity surface-emitting laser subject to parallel optical injection

    Science.gov (United States)

    Denis-le Coarer, Florian; Quirce, Ana; Valle, Angel; Pesquera, Luis; Rodríguez, Miguel A.; Panajotov, Krassimir; Sciamanna, Marc

    2018-03-01

    We present experimental and theoretical results of noise-induced attractor hopping between dynamical states found in a single transverse mode vertical-cavity surface-emitting laser (VCSEL) subject to parallel optical injection. These transitions involve dynamical states with different polarizations of the light emitted by the VCSEL. We report an experimental map identifying, in the injected power-frequency detuning plane, regions where attractor hopping between two, or even three, different states occur. The transition between these behaviors is characterized by using residence time distributions. We find multistability regions that are characterized by heavy-tailed residence time distributions. These distributions are characterized by a -1.83 ±0.17 power law. Between these regions we find coherence enhancement of noise-induced attractor hopping in which transitions between states occur regularly. Simulation results show that frequency detuning variations and spontaneous emission noise play a role in causing switching between attractors. We also find attractor hopping between chaotic states with different polarization properties. In this case, simulation results show that spontaneous emission noise inherent to the VCSEL is enough to induce this hopping.

  18. Status of the hydrogen and deuterium atomic beam polarized target for NEPTUN experiment

    International Nuclear Information System (INIS)

    Balandikov, N.I.; Ershov, V.P.; Fimushkin, V.V.; Kulikov, M.V.; Pilipenko, Y.K.; Shutov, V.B.

    1995-01-01

    NEPTUN-NEPTUN-A is a polarized experiment at Accelerating and Storage Complex (UNK, IHEP) with two internal targets. Status of the atomic beam polarized target that is being developed at the Joint Institute for Nuclear Research, Dubna is presented. copyright 1995 American Institute of Physics

  19. Canadian hydrogen safety program

    International Nuclear Information System (INIS)

    MacIntyre, I.; Tchouvelev, A.V.; Hay, D.R.; Wong, J.; Grant, J.; Benard, P.

    2007-01-01

    The Canadian hydrogen safety program (CHSP) is a project initiative of the Codes and Standards Working Group of the Canadian transportation fuel cell alliance (CTFCA) that represents industry, academia, government, and regulators. The Program rationale, structure and contents contribute to acceptance of the products, services and systems of the Canadian Hydrogen Industry into the Canadian hydrogen stakeholder community. It facilitates trade through fair insurance policies and rates, effective and efficient regulatory approval procedures and accommodation of the interests of the general public. The Program integrates a consistent quantitative risk assessment methodology with experimental (destructive and non-destructive) failure rates and consequence-of-release data for key hydrogen components and systems into risk assessment of commercial application scenarios. Its current and past six projects include Intelligent Virtual Hydrogen Filling Station (IVHFS), Hydrogen clearance distances, comparative quantitative risk comparison of hydrogen and compressed natural gas (CNG) refuelling options; computational fluid dynamics (CFD) modeling validation, calibration and enhancement; enhancement of frequency and probability analysis, and Consequence analysis of key component failures of hydrogen systems; and fuel cell oxidant outlet hydrogen sensor project. The Program projects are tightly linked with the content of the International Energy Agency (IEA) Task 19 Hydrogen Safety. (author)

  20. Delayed hydrogen cracking test design for pressure tubes

    International Nuclear Information System (INIS)

    Haddad, Roberto; Loberse, Antonio N.; Yawny, Alejandro A.; Riquelme, Pablo

    1999-01-01

    CANDU nuclear power stations pressure tubes of alloy Zr-2,5 % Nb present a cracking phenomenon known as delayed hydrogen cracking (DHC). This is a brittle fracture of zirconium hydrides that are developed by hydrogen due to aqueous corrosion on the metal surface. This hydrogen diffuses to the crack tip where brittle zirconium hydrides develops and promotes the crack propagation. A direct current potential decay (DCPD) technique has been developed to measure crack propagation rates on compact test (CT) samples machined from a non irradiated pressure tube. Those test samples were hydrogen charged by cathodic polarization in an acid solution and then pre cracked in a fatigue machine. This technique proved to be useful to measure crack propagation rates with at least 1% accuracy for DHC in pressure tubes. (author)

  1. Algebraic theory of Stark-Zeeman dynamic effect in hydrogen-like atom

    International Nuclear Information System (INIS)

    Fursa, D.V.; Yudin, G.L.

    1990-01-01

    The problems of calculating time evolution operator within the given n-shell (here n is main quantum number) for the hydrogen atom located in non-stationary electric and magnetic fields is under investigation. Making use of the Fock SO(4) group reduces this problem to the set of problems with linear realization of the dynamic symmetry group for which the evolution operator is the operator of corresponding groups representation. The types of evolution operator parametrization in the form of exponents product (the Wei-Norman method) any by means of D-functions connected with Euler angles and Cayley-Klein parameters are discussed. It is shown that the problem of evolution operator calculation can be reduced to investigation of a pair of two-level systems. 35 refs

  2. Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene.

    Science.gov (United States)

    Shu, Huabing; Li, Yunhai; Wang, Shudong; Wang, Jinlan

    2015-02-14

    Using density functional theory, the G0W0 method and Bethe-Salpeter equation calculations, we systematically explore the structural, electronic and optical properties of hydrogenated and fluorinated germanene. The hydrogenated/fluorinated germanene tends to form chair and zigzag-line configurations and its electronic and optical properties show close geometry dependence. The chair hydrogenated/fluorinated and zigzag-line fluorinated germanene are direct band-gap semiconductors, while the zigzag-line hydrogenated germanene owns an indirect band-gap. Moreover, the quasi-particle corrections are significant and strong excitonic effects with large exciton binding energies are observed. Moreover, the zigzag-line hydrogenated/fluorinated germanene shows highly anisotropic optical responses, which may be used as a good optical linear polarizer.

  3. Self-adaptive demodulation for polarization extinction ratio in distributed polarization coupling.

    Science.gov (United States)

    Zhang, Hongxia; Ren, Yaguang; Liu, Tiegen; Jia, Dagong; Zhang, Yimo

    2013-06-20

    A self-adaptive method for distributed polarization extinction ratio (PER) demodulation is demonstrated. It is characterized by dynamic PER threshold coupling intensity (TCI) and nonuniform PER iteration step length (ISL). Based on the preset PER calculation accuracy and original distribution coupling intensity, TCI and ISL can be made self-adaptive to determine contributing coupling points inside the polarizing devices. Distributed PER is calculated by accumulating those coupling points automatically and selectively. Two different kinds of polarization-maintaining fibers are tested, and PERs are obtained after merely 3-5 iterations using the proposed method. Comparison experiments with Thorlabs commercial instrument are also conducted, and results show high consistency. In addition, the optimum preset PER calculation accuracy of 0.05 dB is obtained through many repeated experiments.

  4. Measurement and Theory of Hydrogen Bonding Contribution to Isosteric DNA Base Pairs

    OpenAIRE

    Khakshoor, Omid; Wheeler, Steven E.; Houk, K. N.; Kool, Eric T.

    2012-01-01

    We address the recent debate surrounding the ability of 2,4-difluorotoluene (F), a low-polarity mimic of thymine (T), to form a hydrogen-bonded complex with adenine in DNA. The hydrogen bonding ability of F has been characterized as small to zero in various experimental studies, and moderate to small in computational studies. However, recent X-ray crystallographic studies of difluorotoluene in DNA/RNA have indicated, based on interatomic distances, possible hydrogen bonding interactions betwe...

  5. A new time-frequency method to reveal quantum dynamics of atomic hydrogen in intense laser pulses: Synchrosqueezing transform

    International Nuclear Information System (INIS)

    Sheu, Yae-lin; Hsu, Liang-Yan; Wu, Hau-tieng; Li, Peng-Cheng; Chu, Shih-I

    2014-01-01

    This study introduces a new adaptive time-frequency (TF) analysis technique, the synchrosqueezing transform (SST), to explore the dynamics of a laser-driven hydrogen atom at an ab initio level, upon which we have demonstrated its versatility as a new viable venue for further exploring quantum dynamics. For a signal composed of oscillatory components which can be characterized by instantaneous frequency, the SST enables rendering the decomposed signal based on the phase information inherited in the linear TF representation with mathematical support. Compared with the classical type of TF methods, the SST clearly depicts several intrinsic quantum dynamical processes such as selection rules, AC Stark effects, and high harmonic generation

  6. Molecular Dynamics of Flexible Polar Cations in a Variable Confined Space: Toward Exceptional Two-Step Nonlinear Optical Switches.

    Science.gov (United States)

    Xu, Wei-Jian; He, Chun-Ting; Ji, Cheng-Min; Chen, Shao-Li; Huang, Rui-Kang; Lin, Rui-Biao; Xue, Wei; Luo, Jun-Hua; Zhang, Wei-Xiong; Chen, Xiao-Ming

    2016-07-01

    The changeable molecular dynamics of flexible polar cations in the variable confined space between inorganic chains brings about a new type of two-step nonlinear optical (NLO) switch with genuine "off-on-off" second harmonic generation (SHG) conversion between one NLO-active state and two NLO-inactive states. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Polarity, cell division, and out-of-equilibrium dynamics control the growth of epithelial structures

    Science.gov (United States)

    Cerruti, Benedetta; Puliafito, Alberto; Shewan, Annette M.; Yu, Wei; Combes, Alexander N.; Little, Melissa H.; Chianale, Federica; Primo, Luca; Serini, Guido; Mostov, Keith E.; Celani, Antonio

    2013-01-01

    The growth of a well-formed epithelial structure is governed by mechanical constraints, cellular apico-basal polarity, and spatially controlled cell division. Here we compared the predictions of a mathematical model of epithelial growth with the morphological analysis of 3D epithelial structures. In both in vitro cyst models and in developing epithelial structures in vivo, epithelial growth could take place close to or far from mechanical equilibrium, and was determined by the hierarchy of time-scales of cell division, cell–cell rearrangements, and lumen dynamics. Equilibrium properties could be inferred by the analysis of cell–cell contact topologies, and the nonequilibrium phenotype was altered by inhibiting ROCK activity. The occurrence of an aberrant multilumen phenotype was linked to fast nonequilibrium growth, even when geometric control of cell division was correctly enforced. We predicted and verified experimentally that slowing down cell division partially rescued a multilumen phenotype induced by altered polarity. These results improve our understanding of the development of epithelial organs and, ultimately, of carcinogenesis. PMID:24145168

  8. Crystal structure and characterization of the novel NH{sup +} Midline-Horizontal-Ellipsis N hydrogen bonded polar crystal [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Wojtas, M., E-mail: maciej.wojtas@chem.uni.wroc.pl [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Gagor, A. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Science, PO Box 1410, 50-950 Wroclaw (Poland); Czupinski, O. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Medycki, W. [Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179 Poznan (Poland); Jakubas, R. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland)

    2012-03-15

    Dielectric properties and phase transitions of the piperazinium tetrafluoroborate ([NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}], abbreviated as PFB) crystal are related to the one-dimensional arrangement of the cations linked by the bistable NH{sup +} Midline-Horizontal-Ellipsis N hydrogen bonds and molecular motions of the [BF{sub 4}]{sup -} units. The crystal structure of [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}] is monoclinic at room temperature with the polar space group Pn. The polar/acentric properties of the room temperature phase IV have been confirmed by the piezoelectric and pyroelectric measurements. DSC measurements show that the compound undergoes three first-order structural phase transitions: at 421/411 K (heating/cooling), at 386/372 K and at 364/349 K. {sup 1}H and {sup 19}F NMR measurements indicate the reorientational motions of [BF{sub 4}]{sup -} anions and piperazinium(+) cations as well as the proton motion in the hydrogen-bonded chains of piperazine along the [001] direction. Over the phase I the isotropic reorientational motions or even self-diffusion of the cations and anions are expected. The conductivity measurements in the vicinity of the II-I PT indicate a superionic phase over the phase I. - Graphical abstract: It must be emphasized that the titled compound represents the first organic-inorganic simple salt containing the single-protonated piperazinium cation which was studied by means of the wide variety of experimental techniques. A survey of Cambridge Structural Database (CSD version 5.32 (November 2010) and updates (May 2011)) for structure containing the piperazinium cations yields 248 compounds with the doubly protonated piperazinium(2+) cations and only eight compounds with the singly protonated piperazinium(+) cations. Among these structures only one is the hybrid organic-inorganic material. This is piperazinium nitrate characterized structurally. The crystal packing of [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}], phase IV. The

  9. Setup and proof of principle of SAPIS (Stored Atoms Polarized Ion Source), a novel source of polarized H{sup -}/D{sup -} ions; Aufbau und Funktionsnachweis von SAPIS (Stored Atoms Polarized Ion Source), einer neuartigen Quelle polarisierter H{sup -}/D{sup -}-Ionen

    Energy Technology Data Exchange (ETDEWEB)

    Emmerich, R.

    2007-02-14

    The objective of this work was the setup and the proof-of-principle of a new type of negative polarized hydrogen or deuterium ion source, which is based on the charge-exchange reaction (vector)H{sup 0}+Cs{sup 0}{yields}(vector)H{sup -}+Cs{sup +}, as for instance the Colliding-Beams-Source (CBS) at the Cooler Synchrotron COSY in Juelich. In contrast to the CBS, the use of a storage cell for the charge-exchange region promises an increase in H{sup -} current by at least an order of magnitude without considerable polarization losses. For these purposes, a new laboratory was equipped and both a polarized hydrogen/deuterium atomic beam source and an intense neutral cesium-beam source have been build-on. A Lambshift polarimeter, which allows the measurement of the nuclear polarization of the atomic as well as ionic beams, was completed with the construction of a new spin-filter. After commissioning and optimizing each of these sources, a storage cell was developed and installed in the charge-exchange region with a magnetic field. Additionally, components for the extraction, detection and analysis of the negative ion beam were installed. Following the decisive proof of principle, investigation of the properties of the storage cell, especially as to H recombination and depolarisation, was begun. Furthermore, a number of software programs was developed for the control and monitoring of different components of the sources as well as a universal measuring software for the complete installation, including the measurement and calculation of the beam polarization. At the same time, the remote control system of the Cologne source of polarized ions LASCO at the FN tandem accelerator was completely modernized. (orig.)

  10. Excited state hydrogen bonding fluorescent probe: Role of structure and environment

    Energy Technology Data Exchange (ETDEWEB)

    Dey, Debarati, E-mail: debaratidey07@gmail.com [Department of Chemistry, Vidyasagar College, 39 Sankar Ghosh Lane, Kolkata 700006 (India); Sarangi, Manas Kumar [Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Ray, Angana; Bhattacharyya, Dhananjay [Computational Science Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Maity, Dilip Kumar [Department of Chemistry, University College of Science and Technology, 92 A.P.C. Road, Kolkata 700009 (India)

    2016-05-15

    An environment sensitive fluorescent probe, 11-benzoyl-dibenzo[a,c]phenazine (BDBPZ), has been synthesized and characterized that acts via excited state hydrogen bonding (ESHB). On interaction with hydrogen bond donating solvents the fluorescence intensity of BDBPZ increases abruptly with a concomitant bathochromic shift. The extent of fluorescence increment and the red-shift of λ{sub max} depend on hydrogen bond donating ability of the solvent associated. ESHB restricts the free rotation of the benzoyl group and hence blocks the non-radiative deactivation pathway. BDBPZ forms an exciplex with organic amine in nonpolar medium that readily disappears on increasing the polarity of the solvent. In polar environment the fluorescence of both the free molecule and excited state hydrogen bonded species are quenched on addition of amine unlike its parent dibenzo[a,c]phenazine (DBPZ), that remains very much inaccessible towards the solvent as well as quencher molecules due to its structure. This newly synthesized derivative BDBPZ is much more interactive due to the benzoyl group that is flanked outside the skeletal aromatic rings of DBPZ, which helps to sense the environment properly and thus shows better ESHB capacity than DBPZ.

  11. Dynamic simulation of charging processes in polar dielectrics irradiated by the electron bunches of middle level energy

    International Nuclear Information System (INIS)

    Maslovskaya, A.G.

    2011-01-01

    Nowadays the scanning electron microscopy techniques are widely used practically in condenser matter physics to study properties and structure of solids. The electron probe of scanning electron microscope is not merely a passive indicator of the geometrical or potential profile of the sample surface, but also the source producing ionizing, electric and thermal action on the sample. The application of raster electron methods to polar materials, responding to electric and heat exposures of the electron bunches allows us to get a response and create new modes of image formation. Let assume, that a sample surface of dielectric is irradiated by thin focused electron bunches of middle level energy (with order 1÷50 keV). When electrons bombard the dielectric sample the accumulation of absorbed electrons occurs. As a result generated charged areas can irregular drift the initial bunches. Charging effect occurs at any magnifications and any actual probe current. This work considers the results of dynamic simulation of charging process in polar dielectrics under the investigation with the scanning electron microscope. The purpose of present study is design and model implementation of three-dimensional dynamic model of charge relaxation in polar materials irradiated by electron bunches of middle level energy. The mathematical problem definition is given by the system of the continuity equation and Poisson equation. Final system of equations was modified in terms of intrinsic radiation-induced conductivity in sample as well as cylindrical symmetry of the problem. The simulation is based on numerical method solving of boundary problem for partial derivative equation system. In addition the initial electron distribution is determined by Monte-Carlo method using the programming implementation. To solve this problem we used the computational methods of solution of nonstationary mathematical physics problem such as finite difference method and finite element method realized with

  12. Mechanism for hydrogen diffusion in amorphous silicon

    International Nuclear Information System (INIS)

    Biswas, R.; Li, Q.; Pan, B.C.; Yoon, Y.

    1998-01-01

    Tight-binding molecular-dynamics calculations reveal a mechanism for hydrogen diffusion in hydrogenated amorphous silicon. Hydrogen diffuses through the network by successively bonding with nearby silicons and breaking their Si endash Si bonds. The diffusing hydrogen carries with it a newly created dangling bond. These intermediate transporting states are densely populated in the network, have lower energies than H at the center of stretched Si endash Si bonds, and can play a crucial role in hydrogen diffusion. copyright 1998 The American Physical Society

  13. Polarized targets at triangle universities nuclear laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Seely, M.L. [North Carolina State Univ., Raleigh, NC (United States); Gould, C.R. [North Carolina State Univ., Raleigh, NC (United States); Haase, D.G. [North Carolina State Univ., Raleigh, NC (United States); Huffman, P.R. [Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Keith, C.D. [North Carolina State Univ., Raleigh, NC (United States); Roberson, N.R. [Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Tornow, W. [Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Wilburn, W.S. [Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States)

    1995-03-01

    A summary of the polarized and aligned nuclear targets which have been constructed and used at the Triangle Universities Nuclear Laboratory is given. Statically polarized targets, typically operating at a temperature of 12 mK and a magnetic field of 7 T, have provided significant nuclear polarization in {sup 1}H, {sup 3}He, {sup 27}Al, {sup 93}Nb and {sup 165}Ho. A rotating, aligned {sup 165}Ho target is also in use. A {sup 3}He melting curve thermometer has been developed for use in statically polarized targets. A dynamically polarized proton target is under construction. ((orig.))

  14. Polarization electric dipole moment in nonaxial nuclei

    International Nuclear Information System (INIS)

    Denisov, V.Yu.; Davidovskaya, O.I.

    1996-01-01

    An expression for the macroscopic polarization electric dipole moment is obtained for nonaxial nuclei whose radii of the proton and neutron surfaces are related by a linear equation. Dipole transitions associated with the polarization electric dipole moment are analyzed for static and dynamical multipole deformations

  15. Beam and spin dynamics in the fast ramping storage ring ELSA: Concepts and measures to increase beam energy, current and polarization

    Science.gov (United States)

    Hillert, Wolfgang; Balling, Andreas; Boldt, Oliver; Dieckmann, Andreas; Eberhardt, Maren; Frommberger, Frank; Heiliger, Dominik; Heurich, Nikolas; Koop, Rebecca; Klarner, Fabian; Preisner, Oliver; Proft, Dennis; Pusch, Thorsten; Roth, André; Sauerland, Dennis; Schedler, Manuel; Schmidt, Jan Felix; Switka, Michael; Thiry, Jens-Peter; Wittschen, Jürgen; Zander, Sven

    2017-01-01

    The electron accelerator facility ELSA has been operated for almost 30 years serving nuclear physics experiments investigating the sub-nuclear structure of matter. Within the 12 years funding period of the collaborative research center SFB/TR 16, linearly and circularly polarized photon beams with energies up to more than 3 GeV were successfully delivered to photoproduction experiments. In order to fulfill the increasing demands on beam polarization and intensity, a comprehensive research and upgrade program has been carried out. Beam and spin dynamics have been studied theoretically and experimentally, and sophisticated new devices have been developed and installed. The improvements led to a significant increase of the available beam polarization and intensity. A further increase of beam energy seems feasible with the implementation of superconducting cavities.

  16. Hydrogen in disordered and amorphous solids

    International Nuclear Information System (INIS)

    Bambakidis, G; Bowman, R.C.

    1986-01-01

    This book presents information on the following topoics: elements of the theory of amorphous semiconductors; electronic structure of alpha-SiH; fluctuation induced gap states in amorphous hydrogenated silicon; hydrogen on semiconductor surfaces; the influence of hydrogen on the defects and instabilities in hydrogenated amorphous silicon; deuteron magnetic resonance in some amorphous semiconductors; formation of amorphous metals by solid state reactions of hydrogen with an intermetallic compound; NMR studies of the hydrides of disordered and amorphous alloys; neutron vibrational spectroscopy of disordered metal-hydrogen system; dynamical disorder of hydrogen in LaNi /SUB 5-y/ M /SUB y/ hydrides studied by quasi-elastic neutron scattering; recent studies of intermetallic hydrides; tritium in Pd and Pd /SUB 0.80/ Sg /SUB 0.20/ ; and determination of hydrogen concentration in thin films of absorbing materials

  17. Hydration dynamics near a model protein surface

    International Nuclear Information System (INIS)

    Russo, Daniela; Hura, Greg; Head-Gordon, Teresa

    2003-01-01

    The evolution of water dynamics from dilute to very high concentration solutions of a prototypical hydrophobic amino acid with its polar backbone, N-acetyl-leucine-methylamide (NALMA), is studied by quasi-elastic neutron scattering and molecular dynamics simulation for both the completely deuterated and completely hydrogenated leucine monomer. We observe several unexpected features in the dynamics of these biological solutions under ambient conditions. The NALMA dynamics shows evidence of de Gennes narrowing, an indication of coherent long timescale structural relaxation dynamics. The translational water dynamics are analyzed in a first approximation with a jump diffusion model. At the highest solute concentrations, the hydration water dynamics is significantly suppressed and characterized by a long residential time and a slow diffusion coefficient. The analysis of the more dilute concentration solutions takes into account the results of the 2.0M solution as a model of the first hydration shell. Subtracting the first hydration layer based on the 2.0M spectra, the translational diffusion dynamics is still suppressed, although the rotational relaxation time and residential time are converged to bulk-water values. Molecular dynamics analysis shows spatially heterogeneous dynamics at high concentration that becomes homogeneous at more dilute concentrations. We discuss the hydration dynamics results of this model protein system in the context of glassy systems, protein function, and protein-protein interfaces

  18. A kinetic study of the electrochemical hydrogenation of ethylene

    International Nuclear Information System (INIS)

    Sedighi, S.; Gardner, C.L.

    2010-01-01

    In this study, we have examined the kinetics of the electrochemical hydrogenation of ethylene in a PEM reactor. While in itself this reaction is of little industrial interest, this reaction can be looked upon as a model reaction for many of the important hydrogenation processes including the refining of heavy oils and the hydrogenation of vegetable oils. To study the electrochemical hydrogenation of ethylene, several experimental techniques have been used including polarization measurements, measurement of the composition of the exit gases and potential step, transient measurements. The results show that the hydrogenation reaction proceeds rapidly and essentially to completion. By fitting the experimental transient data to the results from a zero-dimensional mathematical model of the process, a set of kinetic parameters for the reactions has been obtained that give generally good agreement with the experimental results. It seems probable that similar experimental techniques could be used to study the electrochemical hydrogenation of other unsaturated organic molecules of more industrial significance.

  19. Low temperature ultrasonic study of hydrogen in niobium

    International Nuclear Information System (INIS)

    Poker, D.B.

    1979-01-01

    Measurements were made of the velocity and attenuation of ultrasonic waves in niobium containing 1000 ppM oxygen with additional concentrations of hydrogen, to determine the properties of a relaxation of the hydrogen which appears below 10 K. Measurements were made as a function of temperature, frequency, polarization of the ultrasonic wave, hydrogen isotope, and concentration of hydrogen and oxygen. The Birnbaum--Flynn model of hydrogen tunnelling is modified to take into account the trapping of hydrogen by interstitial impurities. An Orbach process is proposed for a relaxation between the degenerate first excited states. Three parameters which are determined by the hydrogen ultrasonic attenuation data are sufficient to describe the properties of this model. The model correctly predicts the presence of unusual features of the relaxation which are not contained in a classical model of hydrogen motion over a potential barrrier; the decrease of the hydrogen relaxation strength at low temperatures, the decrease in velocity below the relaxation temperature without a corresponding effect in the attenuation, and the broadness of the deuterium decrement peak compared to that for hydrogen. A reasonable fit to the velocity data for low concentration of hydrogen is made by the model with no adjustable parameters. A fit to the heat capacity can be made with the addition of parameters representing the strain effects of the oxygen trapping

  20. Polarized Epithermal Neutron Studies of Magnetic Domains

    International Nuclear Information System (INIS)

    Alfimenkov, V.P.; Chernikov, A.N.; Lason, L.; Mareev, Yu. D.; Novitsky, V.V.; Pikelner, L.B.; Skoy, V.R.; Tsulaya, M.I.; Gould, C.R.; Haase, D.G.; Roberson, N.R.

    1997-01-01

    The average size and shape of magnetic domains in a material can be determined from the precession of polarized neutrons traversing the material. Epithermal neutrons (0.5eV< En<100eV), which process more slowly than thermals, effectively probe the internal structure of samples that are thick or have large domains or large internal fields. Such epithermal neutron measurements require a neutron polarizer and analyzer based on cryogenically polarized spin filters. We discuss the measurements at JINR, Dubna, of magnetic domains in a 2.0 cm. diam. crystal of holmium using 1.7 to 59eV neutrons polarized by a dynamically polarized proton target and analyzed with a statically polarized dysprosium target

  1. Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions.

    Science.gov (United States)

    Casolo, Simone; Martinazzo, Rocco; Bonfanti, Matteo; Tantardini, Gian Franco

    2009-12-31

    Eley-Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gas-phase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3x smaller than those for physisorbed ones. In particular, we find that H(2) formation cross sections out of chemically bound species decrease steadily when the temperature drops below approximately 1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model.

  2. Effect of hydrogenation disproportionation conditions on magnetic anisotropy in Nd-Fe-B powder prepared by dynamic hydrogenation disproportionation desorption recombination

    Directory of Open Access Journals (Sweden)

    Masao Yamazaki

    2017-05-01

    Full Text Available Various anisotropic Nd-Fe-B magnetic powders were prepared by the dynamic hydrogenation disproportionation desorption recombination (d-HDDR treatment with different hydrogenation disproportionation (HD times (tHD. The resulting magnetic properties and microstructural changes were investigated. The magnetic anisotropy was decreased with increasing tHD. In the d-HDDR powders with higher magnetic anisotropy, fine (200–600 nm and coarse (600–1200 nm Nd2Fe14B grains were observed. The coarse Nd2Fe14B grains showed highly crystallographic alignment of the c-axis than fine Nd2Fe14B grains. In the highly anisotropic Nd2Fe14B d-HDDR powder, a large area fraction of lamellar-like structures consisting of NdH2 and α-Fe were observed after HD treatment. Furthermore, the mean diameter of the lamellar-like regions, where lamellar-like structures orientate to the same direction in the HD-treated alloys was close to that of coarse Nd2Fe14B grains after d-HDDR treatment. Thus, the lamellar-like regions were converted into the crystallographically aligned coarse Nd2Fe14B grains during desorption recombination treatment, and magnetic anisotropy is closely related to the volume fraction of lamellar-like regions observed after HD treatment.

  3. Ejectile polarization and nuclear orbitals

    International Nuclear Information System (INIS)

    Ohnishi, A.; Maruyama, T.; Horiuchi, H.

    1992-01-01

    Ejectile polarization phenomena are studied by the use of 'Quantum Molecular Dynamics plus external mean field' model. It is shown that the far-side contribution increases as the incident energy increases or the target charge decreases. The incident energy and the target dependence of ejectile polarization data is reproduced qualitatively. The near- and far-side contributions themselves are calculated to be almost monotone functions of ejectile momentum as is predicted in a simple projectile fragmentation scheme without the assumption that the linear and angular momentum transfers are negligible, and their statistical average results in various shapes in ejectile polarization

  4. Estimating Allee dynamics before they can be observed: polar bears as a case study.

    Directory of Open Access Journals (Sweden)

    Péter K Molnár

    Full Text Available Allee effects are an important component in the population dynamics of numerous species. Accounting for these Allee effects in population viability analyses generally requires estimates of low-density population growth rates, but such data are unavailable for most species and particularly difficult to obtain for large mammals. Here, we present a mechanistic modeling framework that allows estimating the expected low-density growth rates under a mate-finding Allee effect before the Allee effect occurs or can be observed. The approach relies on representing the mechanisms causing the Allee effect in a process-based model, which can be parameterized and validated from data on the mechanisms rather than data on population growth. We illustrate the approach using polar bears (Ursus maritimus, and estimate their expected low-density growth by linking a mating dynamics model to a matrix projection model. The Allee threshold, defined as the population density below which growth becomes negative, is shown to depend on age-structure, sex ratio, and the life history parameters determining reproduction and survival. The Allee threshold is thus both density- and frequency-dependent. Sensitivity analyses of the Allee threshold show that different combinations of the parameters determining reproduction and survival can lead to differing Allee thresholds, even if these differing combinations imply the same stable-stage population growth rate. The approach further shows how mate-limitation can induce long transient dynamics, even in populations that eventually grow to carrying capacity. Applying the models to the overharvested low-density polar bear population of Viscount Melville Sound, Canada, shows that a mate-finding Allee effect is a plausible mechanism for slow recovery of this population. Our approach is generalizable to any mating system and life cycle, and could aid proactive management and conservation strategies, for example, by providing a priori

  5. Effect of hydrogen on the corrosion behavior of the Mg–xZn alloys

    Directory of Open Access Journals (Sweden)

    Yingwei Song

    2014-09-01

    Full Text Available Hydrogen evolution reaction is inevitable during the corrosion of Mg alloys. The effect of hydrogen on the corrosion behavior of the Mg–2Zn and Mg–5Zn alloys is investigated by charging hydrogen treatment. The surface morphologies of the samples after charging hydrogen were observed using a scanning electron microscopy (SEM and the corrosion resistance was evaluated by polarization curves. It is found that there are oxide films formed on the surface of the charged hydrogen samples. The low hydrogen evolution rate is helpful to improve the corrosion resistance of Mg alloys, while the high hydrogen evolution rate can increases the defects in the films and further deteriorates their protection ability. Also, the charging hydrogen effect is greatly associated with the microstructure of Mg substrate.

  6. Spin asymmetry in resonant electron-hydrogen elastic scattering

    International Nuclear Information System (INIS)

    McCarthy, I.E.; Shang, Bo.

    1993-02-01

    Differential cross sections and asymmetries at 90 deg. and 30 deg are calculated for electron-hydrogen elastic scattering over the energies of the lowest 1 S and 3 P resonances using a nine-state coupled-channels calculation with and without continuum effects, which are represented by an equivalent-local polarization potential. The polarization potential improves agreement with experiment in general for the spin-averaged cross sections. It is suggested that continuum effects would be critically tested by asymmetry measurement at 30 deg over the 1 S resonance. 7 refs., 4 figs

  7. The polar mesosphere

    International Nuclear Information System (INIS)

    Morris, Ray; Murphy, Damian

    2008-01-01

    The mesosphere region, which lies at the edge of space, contains the coldest layer of the Earth's atmosphere, with summer temperatures as low as minus 130 °C. In this extreme environment ice aerosol layers have appeared since the dawn of industrialization—whose existence may arguably be linked to human influence—on yet another layer of the Earth's fragile atmosphere. Ground-based and space-based experiments conducted in the Arctic and Antarctic during the International Polar Year (IPY) aim to address limitations in our knowledge and to advance our understanding of thermal and dynamical processes at play in the polar mesosphere

  8. Exchange and polarization effects in the elementary excitation spectrum of a hydrogen atom immersed in a hot plasma

    International Nuclear Information System (INIS)

    Dharma-wardana, M.W.C.; Grimaldi, F.; Lecourt, A.; Pellissier, J.

    1980-01-01

    The one-particle hydrogenic Green's function has been calculated for a partially ionized plasma consisting of hydrogen atoms, electrons, and protons at high temperatures. The theoretical method extends a previous publication and involves an evaluation of the mass operator in the Dyson equation to include proper self-energy parts to ''all orders'' in the screened interaction. This mass operator characterizes the effective micropotential felt by the atom in the plasma and determines all of the one-particle properties and some two-particle properties associated with the atomic subsystem. The first-order mass operator is nonzero only for exchange scattering, which leads to a frequency-independent exchange shift. This temperature- and density-dependent theory of the exchange shift replaces the usual semiphenomenological schemes based on the Slater-Kohn-Sham type of theory. The exchange-shifted Green's functions are used in evaluating the higher-order contributions. Computer calculations and the resolution of the poles of the Green's function lead to level shifts, widths, and spectral functions. These are calculated within both the second-order and the all-order theory. The second-order theory, which may be valid at sufficiently high densities and in turbulent plasmas, overemphasises the atom-plasmon coupling and shows new structures. The inclusion of contributions beyond second order removes these structures and produces a more ''conventional'' spectral-intensity function. The effects of center-of-mass motion on the level shifts and level profiles are investigated and the onset of plasma instabilities touched upon. These calculations make contact with the work on ''plasma-polarization shifts'' and provide an approach to q,ω-dependent plasma microfields

  9. Spin-density correlations in the dynamic spin-fluctuation theory: Comparison with polarized neutron scattering experiments

    Energy Technology Data Exchange (ETDEWEB)

    Melnikov, N.B., E-mail: melnikov@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Reser, B.I., E-mail: reser@imp.uran.ru [Miheev Institute of Metal Physics, Ural Branch of Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Paradezhenko, G.V., E-mail: gparadezhenko@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation)

    2016-08-01

    To study the spin-density correlations in the ferromagnetic metals above the Curie temperature, we relate the spin correlator and neutron scattering cross-section. In the dynamic spin-fluctuation theory, we obtain explicit expressions for the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agreement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 4 Å) and slowly decreases with temperature.

  10. A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

    Energy Technology Data Exchange (ETDEWEB)

    Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori, E-mail: tachi@yokohama-cu.ac.jp [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    2016-08-14

    The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can account for both the nuclear quantum effect and thermal effect, were carried out to evaluate the structures and “reduced” isotropic hyperfine coupling constants (HFCCs) for muoniated and hydrogenated acetone radicals (2-muoxy-2-propyl and 2-hydoxy-2-propyl) in vacuo. The reduced HFCC value from a simple geometry optimization calculation without both the nuclear quantum effect and thermal effect is −8.18 MHz, and that by standard ab initio molecular dynamics simulation with only the thermal effect and without the nuclear quantum effect is 0.33 MHz at 300 K, where these two methods cannot distinguish the difference between muoniated and hydrogenated acetone radicals. In contrast, the reduced HFCC value of the muoniated acetone radical by our PIMD simulation is 32.1 MHz, which is about 8 times larger than that for the hydrogenated radical of 3.97 MHz with the same level of calculation. We have found that the HFCC values are highly correlated with the local molecular structures; especially, the Mu—O bond length in the muoniated acetone radical is elongated due to the large nuclear quantum effect of the muon, which makes the expectation value of the HFCC larger. Although our PIMD result calculated in vacuo is about 4 times larger than the measured experimental value in aqueous solvent, the ratio of these HFCC values between muoniated and hydrogenated acetone radicals in vacuo is in reasonable agreement with the ratio of the experimental values in aqueous solvent (8.56 MHz and 0.9 MHz); the explicit presence of solvent molecules has a major effect on decreasing the reduced muon HFCC of in vacuo calculations for the quantitative reproduction.

  11. A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

    International Nuclear Information System (INIS)

    Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori

    2016-01-01

    The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can account for both the nuclear quantum effect and thermal effect, were carried out to evaluate the structures and “reduced” isotropic hyperfine coupling constants (HFCCs) for muoniated and hydrogenated acetone radicals (2-muoxy-2-propyl and 2-hydoxy-2-propyl) in vacuo. The reduced HFCC value from a simple geometry optimization calculation without both the nuclear quantum effect and thermal effect is −8.18 MHz, and that by standard ab initio molecular dynamics simulation with only the thermal effect and without the nuclear quantum effect is 0.33 MHz at 300 K, where these two methods cannot distinguish the difference between muoniated and hydrogenated acetone radicals. In contrast, the reduced HFCC value of the muoniated acetone radical by our PIMD simulation is 32.1 MHz, which is about 8 times larger than that for the hydrogenated radical of 3.97 MHz with the same level of calculation. We have found that the HFCC values are highly correlated with the local molecular structures; especially, the Mu—O bond length in the muoniated acetone radical is elongated due to the large nuclear quantum effect of the muon, which makes the expectation value of the HFCC larger. Although our PIMD result calculated in vacuo is about 4 times larger than the measured experimental value in aqueous solvent, the ratio of these HFCC values between muoniated and hydrogenated acetone radicals in vacuo is in reasonable agreement with the ratio of the experimental values in aqueous solvent (8.56 MHz and 0.9 MHz); the explicit presence of solvent molecules has a major effect on decreasing the reduced muon HFCC of in vacuo calculations for the quantitative reproduction.

  12. Dynamic Covalent Self-Assembly of Mono-, Bi- and Trimacro-cycles from Hydrogen Bonded Preorganized Templates

    Institute of Scientific and Technical Information of China (English)

    LIN Jianbin; WU Jing; JIANG Xikui; LI Zhanting

    2009-01-01

    This paper describes the dynamic covalent assembly of three mono-, bi- and trimacrocycles by utilizing hydro-gen bonding-driven zigzag anthranilamides as "leading" components. The monomacrocycle, a tetraamino molecule, was prepared from the [24+2] coupling reaction of a "'U"-shaped dialdehyde and a porphyrin diamine, followed by the reduction of the macrocyclic tetraimine by NaBH3CN, while the bi-and trimacrocycles were obtained through two six-component coupling reactions with rigid tri- and tetraamino-appended oligomers as templates.

  13. A spin-filter polarimeter for low energy hydrogen and deuterium ion beams

    International Nuclear Information System (INIS)

    Lemieux, S.K.; Clegg, T.B.; Karwowski, H.J.; Thompson, W.J.; Crosson, E.R.

    1993-01-01

    An efficient polarimeter which reveals populations of individual hyperfine states of nuclear-spin-polarized H ± (or D ± ) ion beams has been tested. This device is based on unique properties of a three-level interaction in the 2S 1/2 and 2P 1/2 states of hydrogen (or deuterium) atoms, created when the incident, polarized ion beams undergo electron pickup in cesium vapour. Used on a polarized ion source, its efficiency faciy facilitates both rapid optimization and continual monitoring of parameters that affect the beam polarization. With such sources, and perhaps in applications with polarized gas jet targets, the device has potential for an absolute accuracy of better than 2%. (orig.)

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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

  15. Tunable hydrogen separation in porous graphene membrane: first-principle and molecular dynamic simulation.

    Science.gov (United States)

    Tao, Yehan; Xue, Qingzhong; Liu, Zilong; Shan, Meixia; Ling, Cuicui; Wu, Tiantian; Li, Xiaofang

    2014-06-11

    First-principle density functional theory (DFT) calculation and molecular dynamic (MD) simulation are employed to investigate the hydrogen purification performance of two-dimensional porous graphene material (PG-ESX). First, the pore size of PG-ES1 (3.2775 Å) is expected to show high selectivity of H2 by DFT calculation. Then MD simulations demonstrate the hydrogen purification process of the PG-ESX membrane. The results indicate that the selectivity of H2 over several other gas molecules that often accompany H2 in industrial steam methane reforming or dehydrogenation of alkanes (such as N2, CO, and CH4) is sensitive to the pore size of the membrane. PG-ES and PG-ES1 membranes both exhibit high selectivity for H2 over other gases, but the permeability of the PG-ES membrane is much lower than the PG-ES1 membrane because of the smaller pore size. The PG-ES2 membrane with bigger pores demonstrates low selectivity for H2 over other gases. Energy barrier and electron density have been used to explain the difference of selectivity and permeability of PG-ESX membranes by DFT calculations. The energy barrier for gas molecules passing through the membrane generally increase with the decreasing of pore sizes or increasing of molecule kinetic diameter, due to the different electron overlap between gas and a membrane. The PG-ES1 membrane is far superior to other carbon membranes and has great potential applications in hydrogen purification, energy clean combustion, and making new concept membrane for gas separation.

  16. Middle atmospheric water vapour and dynamics in the vicinity of the polar vortex during the Hygrosonde-2 campaign

    Directory of Open Access Journals (Sweden)

    S. Lossow

    2009-07-01

    Full Text Available The Hygrosonde-2 campaign took place on 16 December 2001 at Esrange/Sweden (68° N, 21° E with the aim to investigate the small scale distribution of water vapour in the middle atmosphere in the vicinity of the Arctic polar vortex. In situ balloon and rocket-borne measurements of water vapour were performed by means of OH fluorescence hygrometry. The combined measurements yielded a high resolution water vapour profile up to an altitude of 75 km. Using the characteristic of water vapour being a dynamical tracer it was possible to directly relate the water vapour data to the location of the polar vortex edge, which separates air masses of different character inside and outside the polar vortex. The measurements probed extra-vortex air in the altitude range between 45 km and 60 km and vortex air elsewhere. Transitions between vortex and extra-vortex usually coincided with wind shears caused by gravity waves which advect air masses with different water vapour volume mixing ratios.

    From the combination of the results from the Hygrosonde-2 campaign and the first flight of the optical hygrometer in 1994 (Hygrosonde-1 a clear picture of the characteristic water vapour distribution inside and outside the polar vortex can be drawn. Systematic differences in the water vapour concentration between the inside and outside of the polar vortex can be observed all the way up into the mesosphere. It is also evident that in situ measurements with high spatial resolution are needed to fully account for the small-scale exchange processes in the polar winter middle atmosphere.

  17. Hydrogen energy applications

    International Nuclear Information System (INIS)

    Okken, P.A.

    1992-10-01

    For the Energy and Material consumption Scenarios (EMS), by which emission reduction of CO 2 and other greenhouse gases can be calculated, calculations are executed by means of the MARKAL model (MARket ALlocation, a process-oriented dynamic linear programming model to minimize the costs of the energy system) for the Netherlands energy economy in the period 2000-2040, using a variable CO 2 emission limit. The results of these calculations are published in a separate report (ECN-C--92-066). The use of hydrogen can play an important part in the above-mentioned period. An overview of several options to produce or use hydrogen is given and added to the MARKAL model. In this report techno-economical data and estimates were compiled for several H 2 -application options, which subsequently also are added to the MARKAL model. After a brief chapter on hydrogen and the impact on the reduction of CO 2 emission attention is paid to stationary and mobile applications. The stationary options concern the mixing of natural gas with 10% hydrogen, a 100% substitution of natural gas by hydrogen, the use of a direct steam generator (combustion of hydrogen by means of pure oxygen, followed by steam injection to produce steam), and the use of fuel cells. The mobile options concern the use of hydrogen in the transportation sector. In brief, attention is paid to a hydrogen passenger car with an Otto engine, and a hydrogen passenger car with a fuel cell, a hybrid (metal)-hydride car, a hydrogen truck, a truck with a methanol fuel cell, a hydrogen bus, an inland canal boat with a hydrogen fuel cell, and finally a hydrogen airplane. 2 figs., 15 tabs., 1 app., 26 refs

  18. Polar heating in Saturn's thermosphere

    Directory of Open Access Journals (Sweden)

    C. G. A. Smith

    2005-10-01

    Full Text Available A 3-D numerical global circulation model of the Kronian thermosphere has been used to investigate the influence of polar heating. The distributions of temperature and winds resulting from a general heat source in the polar regions are described. We show that both the total energy input and its vertical distribution are important to the resulting thermal structure. We find that the form of the topside heating profile is particularly important in determining exospheric temperatures. We compare our results to exospheric temperatures from Voyager occultation measurements (Smith et al., 1983; Festou and Atreya, 1982 and auroral H3+ temperatures from ground-based spectroscopic observations (e.g. Miller et al., 2000. We find that a polar heat source is consistent with both the Smith et al. determination of T∞~400 K at ~30° N and auroral temperatures. The required heat source is also consistent with recent estimates of the Joule heating rate at Saturn (Cowley et al., 2004. However, our results show that a polar heat source can probably not explain the Festou and Atreya determination of T∞~800 K at ~4° N and the auroral temperatures simultaneously. Keywords. Ionosphere (Planetary ionosphere – Magnetospherica physics (Planetary magnetospheres – Meterology and atmospheric dynamics (Thermospheric dynamics

  19. Cathodic over-potential and hydrogen partial pressure coupling in hydrogen evolution reaction of marine steel under hydrostatic pressure

    International Nuclear Information System (INIS)

    Xiong, X.L.; Zhou, Q.J.; Li, J.X.; Volinsky, Alex A.; Su, Y.J.

    2017-01-01

    Highlights: •Hydrostatic pressure increases the Volmer and the Heyrovsky reactions rates. •Hydrostatic pressure decreases the Tafel reaction rate. •Hydrogen adsorption conditions change with pressure under −1.2 and −1.3 V SSE . •Under −1.2 and −1.3 V SSE , the Heyrovsky reaction dominates the hydrogen recombination. •Under −1.0 and −1.1 V SSE , the Tafel reaction dominates the hydrogen recombination. -- Abstract: A new electrochemical impedance spectroscopy (EIS) model, which considers both the Tafel recombination and the Heyrovsky reaction under permeable boundary conditions, was developed to characterize the kinetic parameters of the hydrogen evolution reaction (HER) under hydrostatic pressure. The effect of the hydrostatic pressure on the kinetic parameters of the HER and the permeation of A514 steel in alkaline solution were measured using potentiodynamic polarization, the Devanathan cell hydrogen permeation, and EIS. The hydrostatic pressure accelerates the Volmer reaction and inhibits the Tafel recombination, which increases the number of adsorbed hydrogen atoms. On the other hand, the pressure accelerates the Heyrovsky reaction, which decreases the amount of adsorbed hydrogen atoms. At 10 to 40 MPa hydrostatic pressure within the −1.0 to −1.1 V SSE cathodic potential region, the HER is controlled by hydrogen partial pressure, and hydrogen adsorption is the Langmuir type. Within the −1.2 to −1.3 V SSE cathodic potential region, the HER is controlled by the potential, and hydrogen adsorption gradually transfers from the Langmuir type to the Temkin type with increasing hydrostatic pressure.

  20. Polarized epithermal neutron studies of magnetic domains

    International Nuclear Information System (INIS)

    Alfimenkov, V.P.; Chernikov, A.N.; Lason, L.; Mareev, Y.D.; Novitsky, V.V.; Pikelner, L.B.; Skoy, V.R.; Tsulaya, M.I.; Gould, C.R.; Haase, D.G.; the Triangle Universities Nuclear Laboratory, Durham, North Carolina; Roberson, N.R.; the Triangle Universities Nuclear Laboratory, Durham, North Carolina

    1997-01-01

    The average size and shape of magnetic domains in a material can be determined from the precession of polarized neutrons traversing the material. Epithermal neutrons (0.5eV n <100eV), which precess more slowly than thermals, effectively probe the internal structure of samples that are thick or have large domains or large internal fields. Such epithermal neutron measurements require a neutron polarizer and analyzer based on cryogenically polarized spin filters. We discuss the measurement at JINR, Dubna, of magnetic domains in a 2.0 cm. diam. crystal of holmium using 1.7 to 59 eV neutrons polarized by a dynamically polarized proton target and analyzed with a statically polarized dysprosium target. copyright 1997 American Institute of Physics