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Sample records for double proton transfer

  1. Spectroscopy and dynamics of double proton transfer in formic acid dimer

    DEFF Research Database (Denmark)

    Mackeprang, Kasper; Xu, Zhen-Hao; Maroun, Zeina

    2016-01-01

    , a combination of symmetric single and double minimum potential energy surfaces (PESs) provides a good description of the double proton transfer PES. In a next step, potential morphing together with electronic structure calculations at the B3LYP and MP2 level of theory was used to align the computed...

  2. Infrared laser driven double proton transfer. An optimal control theory study

    Science.gov (United States)

    Abdel-Latif, Mahmoud K.; Kühn, Oliver

    2010-02-01

    Laser control of ultrafast double proton transfer is investigated for a two-dimensional model system describing stepwise and concerted transfer pathways. The pulse design has been done by employing optimal control theory in combination with the multiconfiguration time-dependent Hartree wave packet propagation. The obtained laser fields correspond to multiple pump-dump pulse sequences. Special emphasis is paid to the relative importance of stepwise and concerted transfer pathways for the driven wave packet and its dependence on the parameters of the model Hamiltonian as well as on the propagation time. While stepwise transfer is dominating in all cases considered, for high barrier systems concerted transfer proceeding via tunneling can make a contribution.

  3. Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers

    Science.gov (United States)

    Smedarchina, Zorka; Fernández-Ramos, Antonio; Siebrand, Willem

    2005-04-01

    Direct dynamics calculations based on instanton techniques are reported of tunneling splittings due to double proton transfer in formic and benzoic acid dimers. The results are used to assign the observed splittings to levels for which the authors of the high-resolution spectra could not provide a definitive assignment. In both cases the splitting is shown to be due mainly to the zero-point level rather than to the vibrationally or electronically excited level whose spectrum was investigated. This leads to zero-point splittings of 375MHz for (DCOOH)2 and 1107MHz for the benzoic acid dimer. Thus, contrary to earlier calculations, it is found that the splitting is considerably larger in the benzoic than in the formic acid dimer. The calculations are extended to solid benzoic acid where the asymmetry of the proton-transfer potential induced by the crystal can be overcome by suitable doping. This has allowed direct measurement of the interactions responsible for double proton transfer, which were found to be much larger than those in the isolated dimer. To account for this observation both static and dynamic effects of the crystal forces on the intradimer hydrogen bonds are included in the calculations. The same methodology, extended to higher temperatures, is used to calculate rate constants for HH, HD, and DD transfers in neat benzoic acid crystals. The results are in good agreement with reported experimental rate constants measured by NMR relaxometry and, if allowance is made for small structural changes induced by doping, with the transfer matrix elements observed in doped crystals. Hence the method used allows a unified description of tunneling splittings in the gas phase and in doped crystals as well as of transfer rates in neat crystals.

  4. Tunneling splitting in double-proton transfer: direct diagonalization results for porphycene.

    Science.gov (United States)

    Smedarchina, Zorka; Siebrand, Willem; Fernández-Ramos, Antonio

    2014-11-07

    Zero-point and excited level splittings due to double-proton tunneling are calculated for porphycene and the results are compared with experiment. The calculation makes use of a multidimensional imaginary-mode Hamiltonian, diagonalized directly by an effective reduction of its dimensionality. Porphycene has a complex potential energy surface with nine stationary configurations that allow a variety of tunneling paths, many of which include classically accessible regions. A symmetry-based approach is used to show that the zero-point level, although located above the cis minimum, corresponds to concerted tunneling along a direct trans - trans path; a corresponding cis - cis path is predicted at higher energy. This supports the conclusion of a previous paper [Z. Smedarchina, W. Siebrand, and A. Fernández-Ramos, J. Chem. Phys. 127, 174513 (2007)] based on the instanton approach to a model Hamiltonian of correlated double-proton transfer. A multidimensional tunneling Hamiltonian is then generated, based on a double-minimum potential along the coordinate of concerted proton motion, which is newly evaluated at the RI-CC2/cc-pVTZ level of theory. To make it suitable for diagonalization, its dimensionality is reduced by treating fast weakly coupled modes in the adiabatic approximation. This results in a coordinate-dependent mass of tunneling, which is included in a unique Hermitian form into the kinetic energy operator. The reduced Hamiltonian contains three symmetric and one antisymmetric mode coupled to the tunneling mode and is diagonalized by a modified Jacobi-Davidson algorithm implemented in the Jadamilu software for sparse matrices. The results are in satisfactory agreement with the observed splitting of the zero-point level and several vibrational fundamentals after a partial reassignment, imposed by recently derived selection rules. They also agree well with instanton calculations based on the same Hamiltonian.

  5. Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin.

    Science.gov (United States)

    Zhao, Jinfeng; Dong, Hao; Zheng, Yujun

    2018-02-08

    As the most important component of deep red pigments, alkannin is investigated theoretically in detail based on time-dependent density functional theory (TDDFT) method. Exploring the dual intramolecular hydrogen bonds (O1-H2···O3 and O4-H5···O6) of alkannin, we confirm the O1-H2···O3 may play a more important role in the first excited state than the O4-H5···O6 one. Infrared (IR) vibrational analyses and subsequent charge redistribution also support this viewpoint. Via constructing the S 1 -state potential energy surface (PES) and searching transition state (TS) structures, we illuminate the excited state double proton transfer (ESDPT) mechanism of alkannin is the stepwise process that can be first launched by the O1-H2···O3 hydrogen bond wire in gas state, acetonitrile (CH 3 CN) and cyclohexane (CYH) solvents. We present a novel mechanism that polar aprotic solvents can contribute to the first-step proton transfer (PT) process in the S 1 state, and nonpolar solvents play important roles in lowering the potential energy barrier of the second-step PT reaction.

  6. Femtosecond double proton transfer dynamics in [2,2'-bipyridyl]-3,3'-diol in sol-gel glasses

    NARCIS (Netherlands)

    Prosposito, P.; Marks, D.R.A.; Zhang, H.; Glasbeek, M.

    1998-01-01

    Abstract: Intramolecular excited state double proton-transfer dynamics has been studied for [2,2'-bipyridyl]-3,3'-diol (BP(OH)2) in sol-gel glass. By means of the femtosecond fluorescence up-conversion technique, the spectral dependence of the fluorescence transients obtained for BP(OH)2 in a few

  7. [Two-dimensional model of a double-well potential: proton transfer when a hydrogen bond is deformed].

    Science.gov (United States)

    Krasilnikov, P M

    2014-01-01

    The potential energy cross-section profile along a hydrogen bond may contain two minima in certain conditions; it is so-called a double well potential. The H-bond double well potential is essential for proton transfer along this hydrogen bond. We have considered the two-dimensional model of such double well potential in harmonic approximation, and we have also investigated the proton tunneling in it. In real environments thermal motion of atoms or conformational changes may cause reorientation and relative shift of molecule fragment forming the hydrogen bond and, as a result, the hydrogen bond isdeformed. This deformation is liable to change the double well potential form and, hence, the probability of the proton tunneling is changed too. As it is shown the characteristic time of proton tunneling is essentially increased by even small relative shift of heavy atoms forming the H-bond and also rotational displacement of covalent bond generated by one of heavy atoms and the proton (hydrogen atom). However, it is also shown, at the certain geometry of the H-bond deformation the opposite effect occurred, i.e., the characteristic time is not increased and even decreased. Notice that such its behavior arises from two-dimensionality of potential wells; this and other properties of our model are discussed in detail.

  8. Proton transfer events in GFP

    NARCIS (Netherlands)

    Di Donato, M.; van Wilderen, L.J.G.W.; van Stokkum, I.H.M.; Cohen Stuart, T.A.; Kennis, J.T.M.; Hellingwerf, K.J.; van Grondelle, R.; Groot, M.L.

    2011-01-01

    Proton transfer is one of the most important elementary processes in biology. Green fluorescent protein (GFP) serves as an important model system to elucidate the mechanistic details of this reaction, because in GFP proton transfer can be induced by light absorption. Illumination initiates proton

  9. Proton solvation and proton transfer in chemical and electrochemical processes

    International Nuclear Information System (INIS)

    Lengyel, S.; Conway, B.E.

    1983-01-01

    This chapter examines the proton solvation and characterization of the H 3 O + ion, proton transfer in chemical ionization processes in solution, continuous proton transfer in conductance processes, and proton transfer in electrode processes. Topics considered include the condition of the proton in solution, the molecular structure of the H 3 O + ion, thermodynamics of proton solvation, overall hydration energy of the proton, hydration of H 3 O + , deuteron solvation, partial molal entropy and volume and the entropy of proton hydration, proton solvation in alcoholic solutions, analogies to electrons in semiconductors, continuous proton transfer in conductance, definition and phenomenology of the unusual mobility of the proton in solution, solvent structure changes in relation to anomalous proton mobility, the kinetics of the proton-transfer event, theories of abnormal proton conductance, and the general theory of the contribution of transfer reactions to overall transport processes

  10. Proton transfer events in GFP.

    Science.gov (United States)

    Di Donato, Mariangela; van Wilderen, Luuk J G W; Van Stokkum, Ivo H M; Stuart, Thomas Cohen; Kennis, John T M; Hellingwerf, Klaas J; van Grondelle, Rienk; Groot, Marie Louise

    2011-09-28

    Proton transfer is one of the most important elementary processes in biology. Green fluorescent protein (GFP) serves as an important model system to elucidate the mechanistic details of this reaction, because in GFP proton transfer can be induced by light absorption. Illumination initiates proton transfer through a 'proton-wire', formed by the chromophore (the proton donor), water molecule W22, Ser205 and Glu222 (the acceptor), on a picosecond time scale. To obtain a more refined view of this process, we have used a combined approach of time resolved mid-infrared spectroscopy and visible pump-dump-probe spectroscopy to resolve with atomic resolution how and how fast protons move through this wire. Our results indicate that absorption of light by GFP induces in 3 ps (10 ps in D(2)O) a shift of the equilibrium positions of all protons in the H-bonded network, leading to a partial protonation of Glu222 and to a so-called low barrier hydrogen bond (LBHB) for the chromophore's proton, giving rise to dual emission at 475 and 508 nm. This state is followed by a repositioning of the protons on the wire in 10 ps (80 ps in D(2)O), ultimately forming the fully deprotonated chromophore and protonated Glu222.

  11. Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model.

    Science.gov (United States)

    Yu, Xue-Fang; Yamazaki, Shohei; Taketsugu, Tetsuya

    2017-08-30

    Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method. Excited-state potential energy profiles along the reaction paths in a locally excited (LE) state and a charge transfer (CT) state were calculated using the polarizable continuum model (PCM) to include the solvent effect. A series of non-polar and polar solvents with different dielectric constants were used to examine the polarity effect on the ESDPT mechanism. The present results suggest that in a non-polar solvent and a polar solvent with a small dielectric constant, ESDPT follows a concerted mechanism, similar to the case in the gas phase. In a polar solvent with a relatively large dielectric constant, however, ESDPT is likely to follow a stepwise mechanism via a stable zwitterionic intermediate in the LE state on the adiabatic potential energy surface, although inclusion of zero-point vibrational energy (ZPE) corrections again suggests the concerted mechanism. In the meantime, the stepwise reaction path involving the CT state with neutral intermediates is also examined, and is found to be less competitive than the concerted or stepwise path in the LE state in both non-polar and polar solvents. The present study provides a new insight into the experimental controversy of the ESDPT mechanism of the 7AI dimer in a solution.

  12. Theoretical Analysis of Proton Relays in Electrochemical Proton-Coupled Electron Transfer

    International Nuclear Information System (INIS)

    Auer, Benjamin; Fernandez, Laura; Hammes-Schiffer, Sharon

    2011-01-01

    The coupling of long-range electron transfer to proton transport over multiple sites plays a vital role in many biological and chemical processes. Recently a molecule with a hydrogen-bond relay inserted between the proton donor and acceptor sites in a proton-coupled electron transfer (PCET) system was studied electrochemically. The standard rate constants and kinetic isotope effects (KIEs) were measured experimentally for this system and a related single proton transfer system. In the present paper, these systems are studied theoretically using vibronically nonadiabatic rate constant expressions for electrochemical PCET. Application of this approach to proton relays requires the calculation of multidimensional proton vibrational wavefunctions and incorporation of multiple proton donor-acceptor motions. The calculated KIEs and relative standard rate constants for the single and double proton transfer systems are in agreement with the experimental data. The calculations indicate that the standard rate constant is lower for the double proton transfer system because of the smaller overlap integral between the ground state reduced and oxidized proton vibrational wavefunctions for this system, resulting in greater contributions from excited electron-proton vibronic states with higher free energy barriers. The decrease in proton donor-acceptor distances due to thermal fluctuations and the contributions from excited electron-proton vibronic states play important roles in proton relay systems. The theory suggests that the PCET rate constant may be increased by decreasing the equilibrium proton donor-acceptor distances or modifying the thermal motions of the molecule to facilitate the concurrent decrease of these distances. The submission of this journal article in ERIA is a requirement of the EFRC subcontract with Pennsylvania State University collaborators to get publications to OSTI.

  13. Can tautomerization of the A·T Watson-Crick base pair via double proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis.

    Science.gov (United States)

    Brovarets, Ol'ha O; Hovorun, Dmytro M

    2014-01-01

    Trying to answer the question posed in the title, we have carried out a detailed theoretical investigation of the biologically important mechanism of the tautomerization of the A·T Watson-Crick DNA base pair, information that is hard to establish experimentally. By combining theoretical investigations at the MP2 and density functional theory levels of QM theory with quantum theory of atoms in molecules analysis, the tautomerization of the A·T Watson-Crick base pair by the double proton transfer (DPT) was comprehensively studied in vacuo and in the continuum with a low dielectric constant (ϵ = 4) corresponding to a hydrophobic interfaces of protein-nucleic acid interactions. Based on the sweeps of the electron-topological, geometric, and energetic parameters, which describe the course of the tautomerization along its intrinsic reaction coordinate (IRC), it was proved that the A·T → A(∗)·T(∗) tautomerization through the DPT is a concerted (i.e. the pathway without an intermediate) and asynchronous (i.e. protons move with a time gap) process. The limiting stage of this phenomenon is the final PT along the N6H⋯O4 hydrogen bond (H-bond). The continuum with ϵ = 4 does not affect qualitatively the course of the tautomerization reaction: similar to that observed in vacuo, it proceeds via a concerted asynchronous process with the same structure of the transition state (TS). For the first time, the nine key points along the IRC of the A·T base pair tautomerization, which could be considered as electron-topological "fingerprints" of a concerted asynchronous process of the tautomerization via the DPT, have been identified and fully characterized. These nine key points have been used to define the reactant, TS, and product regions of the DPT in the A·T base pair. Considering the energy dependence of each of the three H-bonds, which stabilize the Watson-Crick and Löwdin's base pairs, along the IRC of the tautomerization, it was found that all these H

  14. Solvent control of intramolecular proton transfer

    DEFF Research Database (Denmark)

    Manolova, Y.; Marciniak, Heinz; Tschierlei, S.

    2017-01-01

    of molecules in the enol and zwitterionic proton transfer (PT) form exists in the ground state. However, the zwitterion is the energetically favored one in the electronically excited state. Optical excitation of the enol form results in intramolecular proton transfer and formation of the PT form within 1.4 ps...

  15. A NOVEL PROTON TRANSFER COMPOUND (A NEW ...

    African Journals Online (AJOL)

    Preferred Customer

    intermolecular proton transfer from (MoO4H2) to (OHRNH2) results in the formation of a new molybdate salt that ... KEY WORDS: Proton transfer, Molybdate salt, X-ray structure, MoO2(acac)2, 2-Amino-2-methyl-1-propanol ..... data can be obtained free of charge on application to The Director, CCDC, 12 Union Road,.

  16. Excited state Intramolecular Proton Transfer in Anthralin

    DEFF Research Database (Denmark)

    Møller, Søren; Andersen, Kristine B.; Spanget-Larsen, Jens

    1998-01-01

    Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results in an unus......Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results......, associated with an excited-state intramolecular proton transfer process....

  17. Proton polarimeters for spin transfer experiments

    International Nuclear Information System (INIS)

    McNaughton, M.W.

    1985-01-01

    The design and use of proton polarimeters for spin transfer (Wolfenstein parameter) measurements is discussed. Polarimeters are compared with polarized targets for spin dependent experiments. 32 refs., 4 figs

  18. Tunneling induced electron transfer between separated protons

    Science.gov (United States)

    Vindel-Zandbergen, Patricia; Meier, Christoph; Sola, Ignacio R.

    2018-04-01

    We study electron transfer between two separated protons using local control theory. In this symmetric system one can favour a slow transfer by biasing the algorithm, achieving high efficiencies for fixed nuclei. The solution can be parametrized using a sequence of a pump followed by a dump pulse that lead to tunneling-induced electron transfer. Finally, we study the effect of the nuclear kinetic energy on the efficiency. Even in the absence of relative motion between the protons, the spreading of the nuclear wave function is enough to reduce the yield of electronic transfer to less than one half.

  19. Microscopic models for proton transfer in water and strongly hydrogen-bonded complexes with a single-well proton potential

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2004-01-01

    A new mechanism and formalism for proton transfer in donor-acceptor complexes with long hydrogen bonds introduced recently [1], is applied to a proton transfer in liquid water. "Structural diffusion" of hydroxonium ions is regarded as totally adiabatic process, with synchronous hindered translation...... of two closest water molecules to and from the reaction complex as crucial steps. The water molecules induce a "gated" shift of the proton from the donor to the acceptor in the double-well potential with simultaneous breaking/formation of hydrogen bonds between these molecules and the proton donor...... and acceptor. The short-range and long-range proton transfer as "structural diffusion" of Zundel complexes is also considered. The theoretical formalism is illustrated with the use of Morse, exponential, and harmonic molecular potentials. This approach is extended to proton transfer in strongly hydrogen...

  20. Effect of proton transfer on the electronic coupling in DNA

    International Nuclear Information System (INIS)

    Rak, Janusz; Makowska, Joanna; Voityuk, Alexander A.

    2006-01-01

    The effects of single and double proton transfer within Watson-Crick base pairs on donor-acceptor electronic couplings, V da , in DNA are studied on the bases of quantum chemical calculations. Four dimers [AT,AT], [GC,GC], [GC,AT] and [GC,TA)] are considered. Three techniques - the generalized Mulliken-Hush scheme, the fragment charge method and the diabatic states method - are employed to estimate V da for hole transfer between base pairs. We show that both single- and double proton transfer (PT) reactions may substantially affect the electronic coupling in DNA. The electronic coupling in [AT,AT] is predicted to be most sensitive to PT. Single PT within the first base pair in the dimer leads to increase in the hole transfer efficiency by a factor of 4, while proton transfer within the second pair should substantially, by 2.7 times, decrease the rate of charge transfer. Thus, directional asymmetry of the PT effects on the electronic coupling is predicted. The changes in the V da matrix elements correlate with the topological properties of orbitals of donor and acceptor and can be qualitatively rationalized in terms of resonance structures of donor and acceptor. Atomic pair contributions to the V da matrix elements are also analyzed

  1. Kinetics of water-mediated proton transfer in our atmosphere

    International Nuclear Information System (INIS)

    Loerting, T.

    2000-07-01

    Variational transition state theory and multidimensional tunneling methods on hybrid density functional theory generated hypersurfaces have been used to investigate the temperature dependence of the reaction rate constants of water-mediated proton transfer reactions relevant to the chemistry of our atmosphere, namely the hydration of sulfur dioxide and sulfur trioxide and the decomposition of chlorine nitrate. Highly accurate reaction barriers were calculated using ab initio methods taking into account most of the electron correlation, namely CCSD(T)/aug-cc-pVDZ//MP2/aug-cc-pVDZ and G2(MP2). On comparing the determined rate constants with laboratory and atmospheric data, the following points could be established: All of the investigated reactions are highly sensitive to changes in humidity, as water acts as efficient catalyst, i.e., the barrier to the reaction is reduced drastically. Present-day atmospheric chemistry can only be explained when a limited number of water molecules is available for the formation of molecular clusters. Both in the troposphere and in the stratosphere SO 3 is hydrated rather than SO 2 . SO 2 emissions have to be oxidized, therefore, before being subject to hydration. A mechanism involving two or three water molecules is relevant for the production of sulfate aerosols, which play a decisive role in the context of global climate change and acid rain. A third water molecule has the function of assisting double-proton transfer rather than acting as active participant in triple-proton transfer in the case of the hydration of sulfur oxides. The observed ozone depletion above Arctica and Antarctica can be explained either by decomposition of chlorine nitrate in the presence of three water molecules (triple proton transfer) or by decomposition of chlorine nitrate in the presence of one molecule of HCl and one molecule of water (double proton transfer). The preassociation reaction required for homogeneous gas-phase conversion of chlorine

  2. Hydrogen-bond dynamics and proton transfer in nanoconfinement

    NARCIS (Netherlands)

    van der Loop, T.H.

    2015-01-01

    Proton transfer is of fundamental importance to both biology and chemistry. Much is known about proton transfer in large water volumes but often proton transfer reactions take place in very small nanometer sized volumes for example between lipid layers and in proton channels in mitochondria and

  3. Proton-transfer doping of polyacetylene

    Energy Technology Data Exchange (ETDEWEB)

    Tolbert, L.M.; Schomaker, J.A. (School of Chemistry and Biochemistry, Georgia Inst. of Tech., Atlanta (USA))

    1991-04-30

    Exhaustive deprotonation of films of poly(acetylene-co-1,3-butadiene) (PAB) fails to produce a conductive film. In contrast, deprotonation of segmented polyacetylene (SPA) produces a conductive material with similar characteristics to n-doped polyacetylene. Thus the feasibility of a proton-transfer approach to doping of polyacetylene has been demonstrated. (orig.).

  4. Proton-transfer reactions in ionized gases

    International Nuclear Information System (INIS)

    Stiller, W.; Schmidt, R.; Schuster, R.

    1985-01-01

    Ion-molecule reactions play an important role in various radiolytic processes, e.g. gas-pulse radiolysis, environmental research. For a discussion of mechanisms rate coefficients have to be assessed. Here gas-phase rate coefficients of ion-(polar) molecule reactions are calculated using the ideas of interaction potentials, reactive cross-sections and distribution functions of the translational energies of both the reactants (ions I, molecules M). The starting point of our approach, directed especially to gas-phase proton-transfer reactions, is the idea that the rate coefficient k can be calculated as an ion-molecule capture-rate coefficient multiplied by a 'steric factor' representing the probability for proton transfer. Mutual capture of the reaction partners within a possible reaction zone is caused by the physical interaction between an ion and a polar molecule. A model is discussed. Results are presented. (author)

  5. Proton transfer in malonaldehyde: From reaction path to Schrödinger's Cat

    Science.gov (United States)

    Fillaux, François; Nicolaï, Béatrice

    2005-11-01

    Proton transfer in the chelated form of malonaldehyde is commonly supposed to occur between two tautomers, across a transition state involving changes of the chemical bonding. We show that this view is in conflict with rotational spectra. The molecule is better thought of as a superposition of indistinguishable and non-separable C s tautomers and proton tunneling is totally decoupled from the other degrees of freedom. Double minimum potential functions are determined from experiments and ab initio calculations.

  6. Double electron capture by protons in collisions with H2

    International Nuclear Information System (INIS)

    Salazar-Zepeda, M.H.; Gleason, Cristian; Gonzalez, Eduardo; Gonzalez-Magana, O.; Hinojosa, Guillermo

    2010-01-01

    Double electron capture of protons in collisions with molecular hydrogen in the energy range 1.5-10 keV was studied by measuring the resulting H - velocity distributions. In this paper, a technique that provides experimental evidence about double capture mechanisms is proposed. In addition, cross-sections for this process were measured in the energy range of 1-5 keV.

  7. Anion Photoelectron Spectroscopy of the Homogenous 2-Hydroxypyridine Dimer Electron Induced Proton Transfer System

    Science.gov (United States)

    Vlk, Alexandra; Stokes, Sarah; Wang, Yi; Hicks, Zachary; Zhang, Xinxing; Blando, Nicolas; Frock, Andrew; Marquez, Sara; Bowen, Kit; Bowen Lab JHU Team

    Anion photoelectron spectroscopic (PES) and density functional theory (DFT) studies on the dimer anion of (2-hydroxypyridine)2-are reported. The experimentally measured vertical detachment energy (VDE) of 1.21eV compares well with the theoretically predicted values. The 2-hydroxypyridine anionic dimer system was investigated because of its resemblance to the nitrogenous heterocyclic pyrimidine nucleobases. Experimental and theoretical results show electron induced proton transfer (EIPT) in both the lactim and lactam homogeneous dimers. Upon electron attachment, the anion can serve as the intermediate between the two neutral dimers. A possible double proton transfer process can occur from the neutral (2-hydroxypyridine)2 to (2-pyridone)2 through the dimer anion. This potentially suggests an electron catalyzed double proton transfer mechanism of tautomerization. Research supported by the NSF Grant No. CHE-1360692.

  8. Proton Transfer in Nucleobases is Mediated by Water

    Energy Technology Data Exchange (ETDEWEB)

    Khistyaev, Kirill; Golan, Amir; Bravaya, Ksenia B.; Orms, Natalie; Krylov, Anna I.; Ahmed, Musahid

    2013-08-08

    Water plays a central role in chemistry and biology by mediating the interactions between molecules, altering energy levels of solvated species, modifying potential energy proles along reaction coordinates, and facilitating ecient proton transport through ion channels and interfaces. This study investigates proton transfer in a model system comprising dry and microhydrated clusters of nucleobases. With mass spectrometry and tunable vacuum ultraviolet synchrotron radiation, we show that water shuts down ionization-induced proton transfer between nucleobases, which is very ecient in dry clusters. Instead, a new pathway opens up in which protonated nucleo bases are generated by proton transfer from the ionized water molecule and elimination of a hydroxyl radical. Electronic structure calculations reveal that the shape of the potential energy prole along the proton transfer coordinate depends strongly on the character of the molecular orbital from which the electron is removed, i.e., the proton transfer from water to nucleobases is barrierless when an ionized state localized on water is accessed. The computed energetics of proton transfer is in excellent agreement with the experimental appearance energies. Possible adiabatic passage on the ground electronic state of the ionized system, while energetically accessible at lower energies, is not ecient. Thus, proton transfer is controlled electronically, by the character of the ionized state, rather than statistically, by simple energy considerations.

  9. Parallel proton transfer pathways in aqueous acid-base reactions

    NARCIS (Netherlands)

    Cox, M.J.; Bakker, H.J.

    2008-01-01

    We study the mechanism of proton transfer (PT) between the photoacid 8-hydroxy-1,3, 6-pyrenetrisulfonic acid (HPTS) and the base chloroacetate in aqueous solution. We investigate both proton and deuteron transfer reactions in solutions with base concentrations ranging from 0.25M to 4M. Using

  10. Structure and Intramolecular Proton Transfer of Alanine Radical Cations

    International Nuclear Information System (INIS)

    Lee, Gab Yong

    2012-01-01

    The structures of the four lowest alanine conformers, along with their radical cations and the effect of ionization on the intramolecular proton transfer process, are studied using the density functional theory and MP2 method. The energy order of the radical cations of alanine differs from that of the corresponding neutral conformers due to changes in the basicity of the NH 2 group upon ionization. Ionization favors the intramolecular proton transfer process, leading to a proton-transferred radical-cation structure, [NH 3 + -CHCH 3 -COO·], which contrasts with the fact that a proton-transferred zwitterionic conformer is not stable for a neutral alanine in the gas phase. The energy barrier during the proton transfer process is calculated to be about 6 kcal/mol

  11. What's new in the proton transfer reaction from pyranine to water? A femtosecond study of the proton transfer dynamics

    International Nuclear Information System (INIS)

    Prayer, C.; Gustavsson, T.; Tran-Thi, T.-H.

    1996-01-01

    The proton transfer from excited pyranine to water is studied by the femtosecond fluorescence upconversion technique. It is shown for the first time that the proton transfer reaction in water proceeds by three successive steps: the solvent cage relaxation, the specific solute-solvent hydrogen-bond formation and finally the ion pair dissociation/diffusion

  12. Prompt double J/ψ production in proton-proton collisions at the LHC

    International Nuclear Information System (INIS)

    Baranov, S.P.; Rezaeian, Amir H.

    2015-11-01

    We provide a detailed study of prompt double J/ψ production within the non-relativistic QCD (NRQCD) framework in proton-proton collisions at the LHC.We confront the recent LHC data with the results obtained at leading-order (LO) in the NRQCD framework within two approaches of the collinear factorization and the k T -factorization. We show that the LHCb data can be fairly described within the k T -factorized LO NRQCD, while the collinearly factorized LO NRQCD significantly overshoots the LHCb data at low J/ψ-pair invariant mass. We show that the LO NRQCD formalism cannot describe the recent CMS data, with about one order of magnitude discrepancy. If the CMS data are confirmed, this indicates rather large higher-order corrections for prompt double J/ψ production. We provide various predictions which can further test the NRQCD-based approach at the LHC in a kinematic region that LO contributions dominate. We also investigate long-range in rapidity double J/ψ correlations. We found no evidence of a ridge-like structure for double J/ψ production in proton-proton collisions at the LHC up to subleading α 6 s accuracy.

  13. Measurement of polarization-transfer to bound protons in carbon and its virtuality dependence

    Science.gov (United States)

    Izraeli, D.; Brecelj, T.; Achenbach, P.; Ashkenazi, A.; Böhm, R.; Cohen, E. O.; Distler, M. O.; Esser, A.; Gilman, R.; Kolar, T.; Korover, I.; Lichtenstadt, J.; Mardor, I.; Merkel, H.; Mihovilovič, M.; Müller, U.; Olivenboim, M.; Piasetzky, E.; Ron, G.; Schlimme, B. S.; Schoth, M.; Sfienti, C.; Širca, S.; Štajner, S.; Strauch, S.; Thiel, M.; Weber, A.; Yaron, I.; A1 Collaboration

    2018-06-01

    We measured the ratio Px /Pz of the transverse to longitudinal components of polarization transferred from electrons to bound protons in 12C by the 12C (e → ,e‧ p →) process at the Mainz Microtron (MAMI). We observed consistent deviations from unity of this ratio normalized to the free-proton ratio, (Px /Pz) 12C /(Px /Pz) 1H, for both s- and p-shell knocked out protons, even though they are embedded in averaged local densities that differ by about a factor of two. The dependence of the double ratio on proton virtuality is similar to the one for knocked out protons from 2H and 4He, suggesting a universal behavior. It further implies no dependence on average local nuclear density.

  14. Double transfer UV-curing nanoimprint lithography

    International Nuclear Information System (INIS)

    Shen, Yiming; Yao, Lei; Li, Zhiwei; Kou, Junlong; Cui, Yushuang; Bian, Jie; Yuan, Changsheng; Ge, Haixiong; Chen, Yanfeng; Li, Wen-Di; Wu, Wei

    2013-01-01

    A challenge in the fabrication of nanostructures into non-planar substrates is to form a thin, uniform resist film on non-planar surfaces. This is critical to the fabrication of nanostructures via a lithographic technique due to the subsequent pattern transfer process. Here we report a new double transfer UV-curing nanoimprint technique that can create a nanopatterned thin film with a uniform residual layer not only on flat substrates but also on highly curved surfaces. Surface relief gratings with pitches down to 200 nm are successfully imprinted on the cylindrical surface of optical fibers, and further transferred into a SiO 2 matrix using reactive ion etching (RIE), demonstrating that our technique is applicable for fabricating high-resolution nanostructures on non-planar substrates. (paper)

  15. Large-sub(pT) production of single and double photons in proton-proton and pion-proton collisions

    International Nuclear Information System (INIS)

    Berger, E.L.; Argonne National Lab., IL; Braaten, E.; Field, R.D.

    1984-01-01

    Quantum chromodynamic (QCD) predictions are made for the large transverse momentum production of single and double photons in proton-proton, proton-antiproton, and pion-proton collisions. In π - p collisions at center-of-mass energy W=27.4 GeV and psub(T)=4.0 GeV, it is estimated that about 0.3% of the 90 0 single photon triggers will be balanced on the 'away-side' by a single photon with roughly the same transverse momentum. In π + p collisions this fraction drops to about 0.09%. These fractions increase with psub(T). In addition to the pure QED annihilation term qanti q -> γγ, it is found that the QCD-induced subprocess gg -> γγ provides an important source of double photons. Photon bremsstrahlung contributions are also examined. Experimental study of the systematics of single and double photon production in hadron-hadron collisions will provide information on the size of the strong interaction coupling constant, αsub(s)(Q), and on the charges of the quarks. Knowledge of the gluon distributions within hadrons and of the effective transverse momentum of partons in hadrons can also be gained. (orig.)

  16. Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions

    International Nuclear Information System (INIS)

    Hatcher, Elizabeth; Soudackov, Alexander; Hammes-Schiffer, Sharon

    2005-01-01

    The dynamical aspects of a model proton-coupled electron transfer (PCET) reaction in solution are analyzed with molecular dynamics simulations. The rate for nonadiabatic PCET is expressed in terms of a time-dependent probability flux correlation function. The impact of the proton donor-acceptor and solvent dynamics on the probability flux is examined. The dynamical behavior of the probability flux correlation function is dominated by a solvent damping term that depends on the energy gap correlation function. The proton donor-acceptor motion does not impact the dynamical behavior of the probability flux correlation function but does influence the magnitude of the rate. The approximations previously invoked for the calculation of PCET rates are tested. The effects of solvent damping on the proton donor-acceptor vibrational motion are found to be negligible, and the short-time solvent approximation, in which only equilibrium fluctuations of the solvent are considered, is determined to be valid for these types of reactions. The analysis of PCET reactions is compared to previous analyses of single electron and proton transfer reactions. The dynamical behavior is qualitatively similar for all three types of reactions, but the time scale of the decay of the probability flux correlation function is significantly longer for single proton transfer than for PCET and single electron transfer due to a smaller solvent reorganization energy for proton transfer

  17. Double electron transfer in H- + H+ collisions

    International Nuclear Information System (INIS)

    Braeuning, H; Helm, H; Briggs, J S; Salzborn, E

    2007-01-01

    Absolute cross sections for double electron transfer in H - + H + collisions have been measured for center-of-mass energies from 0.5 keV to 12 keV. Clear oscillations in the cross section are observed which are in excellent agreement with earlier measurements at lower energies by Brouillard et al (1979) as well as Peart and Dolder (1979). After an oscillation maximum at 3 keV center-of-mass energy the cross section decreases for increasing energy with no indication of further oscillations

  18. Enhancement of proton acceleration field in laser double-layer target interaction

    International Nuclear Information System (INIS)

    Gu, Y. J.; Kong, Q.; Li, X. F.; Yu, Q.; Wang, P. X.; Kawata, S.; Izumiyama, T.; Ma, Y. Y.

    2013-01-01

    A mechanism is proposed to enhance a proton acceleration field in laser plasma interaction. A double-layer plasma with different densities is illuminated by an intense short pulse. Electrons are accelerated to a high energy in the first layer by the wakefield. The electrons accelerated by the laser wakefield induce the enhanced target normal sheath (TNSA) and breakout afterburner (BOA) accelerations through the second layer. The maximum proton energy reaches about 1 GeV, and the total charge with an energy higher than 100 MeV is about several tens of μC/μm. Both the acceleration gradient and laser energy transfer efficiency are higher than those in single-target-based TNSA or BOA. The model has been verified by 2.5D-PIC simulations

  19. Proton position near QB and coupling of electron and proton transfer in photosynthesis

    International Nuclear Information System (INIS)

    Belousov, R V; Poltev, S V; Kukushkin, A K

    2003-01-01

    We have calculated the energy levels and wavefunctions of a proton in a histidine (His)-plastoquinone (PQ) system in the reaction centre (RC) of photosystem 2 of higher plants and the RC of purple bacteria for different redox states of PQ Q B . For oxidized Q B , the proton is located near His. For once-reduced PQ, it is positioned in the middle between the nitrogen of His and the oxygen of PQ. For twofold-reduced PQ, the proton is localized near the oxygen of PQ. Using the values of total energy of the system in these states, we have also estimated the frequency of proton oscillations. On the basis of these results we propose a hypothesis about the coupling of electron-proton transfer

  20. Bimolecular reactions of carbenes: Proton transfer mechanism

    Science.gov (United States)

    Abu-Saleh, Abd Al-Aziz A.; Almatarneh, Mansour H.; Poirier, Raymond A.

    2018-04-01

    Here we report the bimolecular reaction of trifluoromethylhydroxycarbene conformers and the water-mediated mechanism of the 1,2-proton shift for the unimolecular trans-conformer by using quantum chemical calculations. The CCSD(T)/cc-pVTZ//MP2/cc-pVDZ potential-energy profile of the bimolecular reaction of cis- and trans-trifluoromethylhydroxycarbene, shows the lowest gas-phase barrier height of 13 kJ mol-1 compared to the recently reported value of 128 kJ mol-1 for the unimolecular reaction. We expect bimolecular reactions of carbene's stereoisomers will open a valuable field for new and useful synthetic strategies.

  1. Polymer-inorganic hybrid proton conductive membranes: Effect of the interfacial transfer pathways

    International Nuclear Information System (INIS)

    Chen, Pingping; Hao, Lie; Wu, Wenjia; Li, Yifan; Wang, Jingtao

    2016-01-01

    Highlights: • A series of hybrid membranes are prepared using fillers with different structures. • The fillers (0-D, 1-D, and 2-D) are sulfonated to ensure close surface component. • The effect of filler’s structure on microstructure of hydrid membrane is explored. • For single-kind filler series, 2-D filler has the strongest conduction promotion. • The synergy effect of different kinds of fillers is systematacially investigated. - Abstract: For hybrid membrane, the polymer-inorganic interface along filler surface can be facilely created to be distinctive and controllable pathway for mass transfer. Herein, three kinds of fillers are used as inorganic additives including zero-dimensional silica (0-D, SiO_2), one-dimensional halloysite nanotube (1-D, HNT), and two-dimensional graphene oxide (2-D, GO), which are functionalized by sulfonated polymer layer to ensure close surface component. Then the fillers are incorporated into two types of polymer matrixes (phase-separated sulfonated poly(ether ether ketone) and non-phase-separated chitosan) to prepare three series of hybrid membranes with single-kind filler, double-kinds fillers, or triple-kinds fillers, respectively. The microstructures, physicochemical properties, and proton conduction properties (under hydrated and anhydrous conditions) of the membranes are extensively investigated. It is found that (i) for the single-kind filler-filled membranes, 2-D filler has the strongest promotion ability for proton conductivity of membrane due to the constructed wide and long-range pathways for proton transfer; (ii) while for the hybrid membranes with double-kinds fillers, instead of synergistic promotion effect, the fillers cause more tortuous transfer pathways within membranes and then decrease proton conductivity; (iii) the hybrid membranes with triple-kinds fillers exhibit similar behavior but a little higher conductivity than the membranes with double-kinds fillers.

  2. Single proton transfer reactions on odd-even nuclei

    International Nuclear Information System (INIS)

    Blasi, N.

    1984-01-01

    This thesis is devoted to the study of one proton transfer reactions, performed with the use of the magnetic spectrograph QMG/2 of the KVI, in two regions of the mass table. Stripping and pickup reactions on the odd-A target nuclei 193 Ir and 197 Au are described in the first part. The experimental spectroscopic factors obtained are used to test several collective models that are based on coupling between bosons (phonons) and fermions. In the second part, the proton stripping reactions on 113 In and 115 In are studied. Shell model calculations are performed and applied to the experimental results. (Auth.)

  3. Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

    Science.gov (United States)

    Sirjoosingh, Andrew; Hammes-Schiffer, Sharon

    2011-03-24

    The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.

  4. Non-typical fluorescence studies of excited and ground state proton and hydrogen transfer

    KAUST Repository

    Gil, Michał; Kijak, Michał; Piwonski, Hubert Marek; Herbich, Jerzy; Waluk, Jacek

    2017-01-01

    Fluorescence studies of tautomerization have been carried out for various systems that exhibit single and double proton or hydrogen translocation in various environments, such as liquid and solid condensed phases, ultracold supersonic jets, and finally, polymer matrices with single emitters.We focus on less explored areas of application of fluorescence for tautomerization studies, using porphycene, a porphyrin isomer, as an example. Fluorescence anisotropy techniques allow investigations of self-exchange reactions, where the reactant and product are formally identical. Excitation with polarized light makes it possible to monitor tautomerization in single molecules and to detect their three-dimensional orientation. Analysis of fluorescence from single vibronic levels of jet-isolated porphycene not only demonstrates coherent tunneling of two internal protons, but also indicates that the process is vibrational mode-specific. Next, we present bifunctional proton donoracceptor systems, molecules that are able, depending on the environment, to undergo excited state single intramolecular or double intermolecular proton transfer. For molecules that have donor and acceptor groups located in separate moieties linked by a single bond, excited state tautomerization can be coupled to mutual twisting of the two subunits.

  5. Non-typical fluorescence studies of excited and ground state proton and hydrogen transfer

    KAUST Repository

    Gil, Michał

    2017-02-03

    Fluorescence studies of tautomerization have been carried out for various systems that exhibit single and double proton or hydrogen translocation in various environments, such as liquid and solid condensed phases, ultracold supersonic jets, and finally, polymer matrices with single emitters.We focus on less explored areas of application of fluorescence for tautomerization studies, using porphycene, a porphyrin isomer, as an example. Fluorescence anisotropy techniques allow investigations of self-exchange reactions, where the reactant and product are formally identical. Excitation with polarized light makes it possible to monitor tautomerization in single molecules and to detect their three-dimensional orientation. Analysis of fluorescence from single vibronic levels of jet-isolated porphycene not only demonstrates coherent tunneling of two internal protons, but also indicates that the process is vibrational mode-specific. Next, we present bifunctional proton donoracceptor systems, molecules that are able, depending on the environment, to undergo excited state single intramolecular or double intermolecular proton transfer. For molecules that have donor and acceptor groups located in separate moieties linked by a single bond, excited state tautomerization can be coupled to mutual twisting of the two subunits.

  6. 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

  7. Proton Transfer Time-of-Flight Mass Spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Watson, Thomas B. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2016-03-01

    The Proton Transfer Reaction Mass Spectrometer (PTRMS) measures gas-phase compounds in ambient air and headspace samples before using chemical ionization to produce positively charged molecules, which are detected with a time-of-flight (TOF) mass spectrometer. This ionization method uses a gentle proton transfer reaction method between the molecule of interest and protonated water, or hydronium ion (H3O+), to produce limited fragmentation of the parent molecule. The ions produced are primarily positively charged with the mass of the parent ion, plus an additional proton. Ion concentration is determined by adding the number of ions counted at the molecular ion’s mass-to-charge ratio to the number of air molecules in the reaction chamber, which can be identified according to the pressure levels in the reaction chamber. The PTRMS allows many volatile organic compounds in ambient air to be detected at levels from 10–100 parts per trillion by volume (pptv). The response time is 1 to 10 seconds.

  8. 4-Hydroxy-1-naphthaldehydes: proton transfer or deprotonation

    DEFF Research Database (Denmark)

    Manolova, Y; Kurteva, V; Antonov, L

    2015-01-01

    A series of naphthaldehydes, including a Mannich base, have been investigated by UV-Vis spectroscopy, NMR and theoretical methods to explore their potential tautomerism. In the case of 4-hydroxy-1-naphthaldehyde concentration dependent deprotonation has been detected in methanol and acetonitrile....... For 4-hydroxy-3-(piperidin-1-ylmethyl)-1-naphthaldehyde (a Mannich base) an intramolecular proton transfer involving the OH group and the piperidine nitrogen occurs. In acetonitrile the equilibrium is predominantly at the OH-form, whereas in methanol the proton transferred tautomer is the preferred form....... In chloroform and toluene, the OH form is completely dominant. Both 4-hydroxy-1-naphthaldehyde and 4-methoxy-1-naphthaldehyde (fixed enol form) show dimerization in the investigated solvents and the crystallographic data, obtained for the latter, confirm the existence of a cyclic dimer...

  9. A quantum chemical study of the mechanism for proton-coupled electron transfer leading to proton pumping in cytochrome c oxidase

    Science.gov (United States)

    Blomberg, Margareta R. A.; Siegbahn, Per E. M.

    2010-10-01

    The proton pumping mechanism in cytochrome c oxidase, the terminal enzyme in the respiratory chain, has been investigated using hybrid DFT with large chemical models. In previous studies, a gating mechanism was suggested based on electrostatic interpretations of kinetic experiments. The predictions from that analysis are tested here. The main result is that the suggestion of a positively charged transition state for proton transfer is confirmed, while some other suggestions for the gating are not supported. It is shown that a few critical relative energy values from the earlier studies are reproduced with quite high accuracy using the present model calculations. Examples are the forward barrier for proton transfer from the N-side of the membrane to the pump-loading site when the heme a cofactor is reduced, and the corresponding back leakage barrier when heme a is oxidised. An interesting new finding is an unexpected double-well potential for proton transfer from the N-side to the pump-loading site. In the intermediate between the two transition states found, the proton is bound to PropD on heme a. A possible purpose of this type of potential surface is suggested here. The accuracy of the present values are discussed in terms of their sensitivity to the choice of dielectric constant. Only one energy value, which is not critical for the present mechanism, varies significantly with this choice and is therefore less certain.

  10. Double KS0 photoproduction off the proton at CLAS

    Science.gov (United States)

    Chandavar, S.; Goetz, J. T.; Hicks, K.; Keller, D.; Kunkel, M. C.; Paolone, M.; Weygand, D. P.; Adhikari, K. P.; Adhikari, S.; Akbar, Z.; Ball, J.; Balossino, I.; Barion, L.; Bashkanov, M.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Cao, F.; Carman, D. S.; Celentano, A.; Charles, G.; Chetry, T.; Ciullo, G.; Clark, L.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Defurne, M.; Deur, A.; Djalali, C.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Filippi, A.; Fradi, A.; Gavalian, G.; Ghandilyan, Y.; Gilfoyle, G. P.; Girod, F. X.; Glazier, D. I.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Harrison, N.; Hattawy, M.; Heddle, D.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Isupov, E. L.; Jenkins, D.; Johnston, S.; Joo, K.; Joosten, S.; Kabir, M. L.; Khachatryan, G.; Khachatryan, M.; Khandaker, M.; Kim, W.; Klein, A.; Klein, F. J.; Kubarovsky, V.; Lanza, L.; Lenisa, P.; Livingston, K.; MacGregor, I. J. D.; Markov, N.; McCracken, M. E.; McKinnon, B.; Meyer, C. A.; Mineeva, T.; Mokeev, V.; Movsisyan, A.; Munoz Camacho, C.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Osipenko, M.; Ostrovidov, A. I.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Phelps, W.; Pogorelko, O.; Price, J. W.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ripani, M.; Riser, D.; Ritchie, B. G.; Rizzo, A.; Rosner, G.; Sabatié, F.; Salgado, C.; Schumacher, R. A.; Sharabian, Y. G.; Simonyan, A.; Skorodumina, Iu.; Sokhan, D.; Smith, G. D.; Sparveris, N.; Stepanyan, S.; Strakovsky, I. I.; Strauch, S.; Ungaro, M.; Voutier, E.; Wei, X.; Zachariou, N.; Zhang, J.; Zhao, Z. W.; CLAS Collaboration

    2018-02-01

    The f0(1500 ) meson resonance is one of several contenders to have significant mixing with the lightest glueball. This resonance is well established from several previous experiments. Here we present the first photoproduction data for the f0(1500 ) via decay into the KS0KS0 channel using the CLAS detector. The reaction γ p →fJp →KS0KS0p , where J =0 ,2 , was measured with photon energies from 2.7-5.1 GeV. A clear peak is seen at 1500 MeV in the background subtracted invariant mass spectra of the two kaons. This is enhanced if the measured four-momentum transfer to the proton target is restricted to be less than 1.0 GeV2. By comparing data with simulations, it can be concluded that the peak at 1500 MeV is produced primarily at low t , which is consistent with a t -channel production mechanism.

  11. Proton Linear Energy Transfer measurement using Emulsion Cloud Chamber

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Jae-ik [Proton Therapy Center, National Cancer Center (Korea, Republic of); Division of Heavy Ion Clinical Research, Korea Institute of Radiological & Medical Sciences (KIRAMS), Seoul (Korea, Republic of); Park, Seyjoon [Department of Radiation Oncology, Samsung Medical Center, Sungkyunkwan University, School of Medicine, Seoul (Korea, Republic of); Kim, Haksoo; Kim, Meyoung [Proton Therapy Center, National Cancer Center (Korea, Republic of); Jeong, Chiyoung [Department of Radiation Oncology, Asan Medical Center, University of Ulsan College of Medicine, Seoul (Korea, Republic of); Cho, Sungkoo [Department of Radiation Oncology, Samsung Medical Center, Sungkyunkwan University, School of Medicine, Seoul (Korea, Republic of); Lim, Young Kyung; Shin, Dongho [Proton Therapy Center, National Cancer Center (Korea, Republic of); Lee, Se Byeong, E-mail: sblee@ncc.re.kr [Proton Therapy Center, National Cancer Center (Korea, Republic of); Morishima, Kunihiro; Naganawa, Naotaka; Sato, Osamu [Department of Physics, Nagoya University, Nagoya (Japan); Kwak, Jungwon [Department of Radiation Oncology, Asan Medical Center, University of Ulsan College of Medicine, Seoul (Korea, Republic of); Kim, Sung Hyun [Center for Underground Physics, Institute for Basic Science (IBS), Daejeon (Korea, Republic of); Cho, Jung Sook [Department of refinement education, Dongseo University, Busan (Korea, Republic of); Ahn, Jung Keun [Department of Physics, Korea University, Seoul (Korea, Republic of); Kim, Ji Hyun; Yoon, Chun Sil [Gyeongsang National University, Jinju (Korea, Republic of); Incerti, Sebastien [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Université Bordeaux 1, CENBG, UMR 5797, F-33170 Gradignan (France)

    2015-04-15

    This study proposes to determine the correlation between the Volume Pulse Height (VPH) measured by nuclear emulsion and Linear Energy Transfer (LET) calculated by Monte Carlo simulation based on Geant4. The nuclear emulsion was irradiated at the National Cancer Center (NCC) with a therapeutic proton beam and was installed at 5.2 m distance from the beam nozzle structure with various thicknesses of water-equivalent material (PMMA) blocks to position with specific positions along the Bragg curve. After the beam exposure and development of the emulsion films, the films were scanned by S-UTS developed in Nagoya University. The proton tracks in the scanned films were reconstructed using the ‘NETSCAN’ method. Through this procedure, the VPH can be derived from each reconstructed proton track at each position along the Bragg curve. The VPH value indicates the magnitude of energy loss in proton track. By comparison with the simulation results obtained using Geant4, we found the correlation between the LET calculated by Monte Carlo simulation and the VPH measured by the nuclear emulsion.

  12. Proton Linear Energy Transfer measurement using Emulsion Cloud Chamber

    International Nuclear Information System (INIS)

    Shin, Jae-ik; Park, Seyjoon; Kim, Haksoo; Kim, Meyoung; Jeong, Chiyoung; Cho, Sungkoo; Lim, Young Kyung; Shin, Dongho; Lee, Se Byeong; Morishima, Kunihiro; Naganawa, Naotaka; Sato, Osamu; Kwak, Jungwon; Kim, Sung Hyun; Cho, Jung Sook; Ahn, Jung Keun; Kim, Ji Hyun; Yoon, Chun Sil; Incerti, Sebastien

    2015-01-01

    This study proposes to determine the correlation between the Volume Pulse Height (VPH) measured by nuclear emulsion and Linear Energy Transfer (LET) calculated by Monte Carlo simulation based on Geant4. The nuclear emulsion was irradiated at the National Cancer Center (NCC) with a therapeutic proton beam and was installed at 5.2 m distance from the beam nozzle structure with various thicknesses of water-equivalent material (PMMA) blocks to position with specific positions along the Bragg curve. After the beam exposure and development of the emulsion films, the films were scanned by S-UTS developed in Nagoya University. The proton tracks in the scanned films were reconstructed using the ‘NETSCAN’ method. Through this procedure, the VPH can be derived from each reconstructed proton track at each position along the Bragg curve. The VPH value indicates the magnitude of energy loss in proton track. By comparison with the simulation results obtained using Geant4, we found the correlation between the LET calculated by Monte Carlo simulation and the VPH measured by the nuclear emulsion

  13. Proton Linear Energy Transfer measurement using Emulsion Cloud Chamber

    Science.gov (United States)

    Shin, Jae-ik; Park, Seyjoon; Kim, Haksoo; Kim, Meyoung; Jeong, Chiyoung; Cho, Sungkoo; Lim, Young Kyung; Shin, Dongho; Lee, Se Byeong; Morishima, Kunihiro; Naganawa, Naotaka; Sato, Osamu; Kwak, Jungwon; Kim, Sung Hyun; Cho, Jung Sook; Ahn, Jung Keun; Kim, Ji Hyun; Yoon, Chun Sil; Incerti, Sebastien

    2015-04-01

    This study proposes to determine the correlation between the Volume Pulse Height (VPH) measured by nuclear emulsion and Linear Energy Transfer (LET) calculated by Monte Carlo simulation based on Geant4. The nuclear emulsion was irradiated at the National Cancer Center (NCC) with a therapeutic proton beam and was installed at 5.2 m distance from the beam nozzle structure with various thicknesses of water-equivalent material (PMMA) blocks to position with specific positions along the Bragg curve. After the beam exposure and development of the emulsion films, the films were scanned by S-UTS developed in Nagoya University. The proton tracks in the scanned films were reconstructed using the 'NETSCAN' method. Through this procedure, the VPH can be derived from each reconstructed proton track at each position along the Bragg curve. The VPH value indicates the magnitude of energy loss in proton track. By comparison with the simulation results obtained using Geant4, we found the correlation between the LET calculated by Monte Carlo simulation and the VPH measured by the nuclear emulsion.

  14. Kinetic Effects Of Increased Proton Transfer Distance On Proton-Coupled Oxidations Of Phenol-Amines

    Science.gov (United States)

    Rhile, Ian J.

    2011-01-01

    To test the effect of varying the proton donor-acceptor distance in proton-coupled electron transfer (PCET) reactions, the oxidation of a bicyclic amino-indanol (2) is compared with that of a closely related phenol with an ortho CPh2NH2 substituent (1). Spectroscopic, structural, thermochemical and computational studies show that the two amino-phenols are very similar, except that the O⋯N distance (dON) is >0.1 Å longer in 2 than in 1. The difference in dON is 0.13 ± 0.03 Å from X-ray crystallography and 0.165 Å from DFT calculations. Oxidations of these phenols by outer-sphere oxidants yield distonic radical cations •OAr–NH3+ by concerted proton-electron transfer (CPET). Simple tunneling and classical kinetic models both predict that the longer donor-acceptor distance in 2 should lead to slower reactions, by ca. two orders of magnitude, as well as larger H/D kinetic isotope effects (KIEs). However, kinetic studies show that the compound with the longer proton-transfer distance, 2, exhibits smaller KIEs and has rate constants that are quite close to those of 1. For example, the oxidation of 2 by the triarylamminium radical cation N(C6H4OMe)3•+ (3a+) occurs at (1.4 ± 0.1) × 104 M-1 s-1, only a factor of two slower than the closely related reaction of 1 with N(C6H4OMe)2(C6H4Br)•+ (3b+). This difference in rate constants is well accounted for by the slightly different free energies of reaction: ΔG°(2 + 3a+) = +0.078 V vs. ΔG°(1 + 3b+) = +0.04 V. The two phenol-amines do display some subtle kinetic differences: for instance, compound 2 has a shallower dependence of CPET rate constants on driving force (Brønsted α, Δln(k)/Δln(Keq)). These results show that the simple tunneling model is not a good predictor of the effect of proton donor-acceptor distance on concerted-electron transfer reactions involving strongly hydrogen-bonded systems. Computational analysis of the observed similarity of the two phenols emphasizes the importance of the highly

  15. Kinetics of proton transfer in a green fluorescent protein: A laser ...

    Indian Academy of Sciences (India)

    Unknown

    therefore implicates bulk solvent-controlled protein dynamics in the protonation process. ... recently to protein–protein interactions in the bacterial response regulator SpoOF. NMR ..... molecular mechanism for redox-driven proton transfer to a buried iron–sulphur cluster ... Dynamic simulations of proton transfer from bulk.

  16. Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube.

    Science.gov (United States)

    Duster, Adam W; Lin, Hai

    2017-09-14

    Recently, a collective variable "proton indicator" was purposed for tracking an excess proton solvated in bulk water in molecular dynamics simulations. In this work, we demonstrate the feasibility of utilizing the position of this proton indicator as a reaction coordinate to model an excess proton migrating through a hydrophobic carbon nanotube in combined quantum-mechanics/molecular-mechanics simulations. Our results indicate that applying a harmonic restraint to the proton indicator in the bulk solvent near the nanotube pore entrance leads to the recruitment of water molecules into the pore. This is consistent with an earlier study that employed a multistate empirical valence bond potential and a different representation (center of excess charge) of the proton. We attribute this water recruitment to the delocalized nature of the solvated proton, which prefers to be in high-dielectric bulk solvent. While water recruitment into the pore is considered an artifact in the present simulations (because of the artificially imposed restraint on the proton), if the proton were naturally restrained, it could assist in building water wires prior to proton transfer through the pore. The potential of mean force for a proton translocation through the water-filled pore was computed by umbrella sampling, where the bias potentials were applied to the proton indicator. The free energy curve and barrier heights agree reasonably with those in the literature. The results suggest that the proton indicator can be used as a reaction coordinate in simulations of proton transport in confined environments.

  17. Umbrella sampling of proton transfer in a creatine-water system

    Science.gov (United States)

    Ivchenko, Olga; Bachert, Peter; Imhof, Petra

    2014-04-01

    Proton transfer reactions are among the most common processes in chemistry and biology. Proton transfer between creatine and surrounding solvent water is underlying the chemical exchange saturation transfer used as a contrast in magnetic resonance imaging. The free energy barrier, determined by first-principles umbrella sampling simulations (EaDFT 3 kcal/mol) is in the same order of magnitude as the experimentally obtained activation energy. The underlying mechanism is a first proton transfer from the guanidinium group to the water pool, followed by a second transition where a proton is "transferred back" from the nearest water molecule to the deprotonated nitrogen atom of creatine.

  18. Distorted wave calculations for double electron transfer

    International Nuclear Information System (INIS)

    Martinez, A.E.; Rivarola, R.D.; Gayet, R.; Hanssen, J.

    1992-01-01

    The resonant double electron capture by alpha particles in helium targets is studied, at intermediate and high collision energies, using the Continuum Distorted Wave - Eikonal Initial State (CDW-EIS) model. Differential and total cross sections for capture into the He (1 s 2 ) final state are calculated in the framework of an Independent Electron Approximation (IEA). Theoretical results are compared with the experimental data available at present for capture into any final state of helium. (author)

  19. Proton transfers in the Strecker reaction revealed by DFT calculations

    Directory of Open Access Journals (Sweden)

    Shinichi Yamabe

    2014-08-01

    Full Text Available The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of the NH3+ group in MeCH(OH-NH3+ to form 1-aminoethanol, which occurs with an activation energy barrier (ΔE≠ of 9.6 kcal/mol. The stereochemistry (R or S of the aminonitrile product is determined at the NH3 addition step to the carbonyl carbon of the aldehyde. While the addition of CN− to the carbon atom of the protonated imine 7 appears to scramble the stereochemistry, the water cluster above the imine plane reinforces the CN− to attack the imine group below the plane. The enforcement hinders the scrambling. In the second stage, the aminonitrile transforms to alanine, where an amide Me-CH(NH2-C(=O-NH2 is the key intermediate. The rate-determining step is the hydrolysis of the cyano group of N(amino-protonated aminonitrile which occurs with an ΔE≠ value of 34.7 kcal/mol. In the Strecker reaction, the proton transfer along the hydrogen bonds plays a crucial role.

  20. The Membrane Modulates Internal Proton Transfer in Cytochrome c Oxidase

    DEFF Research Database (Denmark)

    Öjemyr, Linda Nasvik; Ballmoos, Christoph von; Faxén, Kristina

    2012-01-01

    The functionality of membrane proteins is often modulated by the surrounding membrane. Here, we investigated the effect of membrane reconstitution of purified cytochrome c oxidase (CytcO) on the kinetics and thermodynamics of internal electron and proton-transfer reactions during O-2 reduction...... DOPC lipids. In conclusion, the data show that the membrane significantly modulates internal charge-transfer reactions and thereby the function of the membrane-bound enzyme.......-glycerol) (DOPG). In addition, a small Change in the internal Cu-A-heme a electron equilibrium constant was observed. This effect was lipid-dependent and explained in terms of a lower electrostatic potential within the membrane-spanning part of the protein with the anionic DOPG lipids than with the zwitterionic...

  1. New memory devices based on the proton transfer process

    International Nuclear Information System (INIS)

    Wierzbowska, Małgorzata

    2016-01-01

    Memory devices operating due to the fast proton transfer (PT) process are proposed by the means of first-principles calculations. Writing  information is performed using the electrostatic potential of scanning tunneling microscopy (STM). Reading information is based on the effect of the local magnetization induced at the zigzag graphene nanoribbon (Z-GNR) edge—saturated with oxygen or the hydroxy group—and can be realized with the use of giant magnetoresistance (GMR), a magnetic tunnel junction or spin-transfer torque devices. The energetic barriers for the hop forward and backward processes can be tuned by the distance and potential of the STM tip; this thus enables us to tailor the non-volatile logic states. The proposed system enables very dense packing of the logic cells and could be used in random access and flash memory devices. (paper)

  2. New memory devices based on the proton transfer process

    Science.gov (United States)

    Wierzbowska, Małgorzata

    2016-01-01

    Memory devices operating due to the fast proton transfer (PT) process are proposed by the means of first-principles calculations. Writing information is performed using the electrostatic potential of scanning tunneling microscopy (STM). Reading information is based on the effect of the local magnetization induced at the zigzag graphene nanoribbon (Z-GNR) edge—saturated with oxygen or the hydroxy group—and can be realized with the use of giant magnetoresistance (GMR), a magnetic tunnel junction or spin-transfer torque devices. The energetic barriers for the hop forward and backward processes can be tuned by the distance and potential of the STM tip; this thus enables us to tailor the non-volatile logic states. The proposed system enables very dense packing of the logic cells and could be used in random access and flash memory devices.

  3. Double diffusive conjugate heat transfer: Part I

    Science.gov (United States)

    Azeem, Soudagar, Manzoor Elahi M.

    2018-05-01

    The present work is undertaken to investigate the effect of solid wall being placed at left of square cavity filled with porous medium. The presence of a solid wall in the porous medium turns the situation into a conjugate heat transfer problem. The boundary conditions are such that the left vertical surface is maintained at highest temperature and concentration whereas right vertical surface at lowest temperature and concentration in the medium. The top and bottom surfaces are adiabatic. The additional conduction equation along with the regular momentum and energy equations of porous medium are solved in an iterative manner with the help of finite element method. It is seen that the heat and mass transfer rate is lesser due to smaller thermal and concentration gradients.

  4. Infrared spectra of proton transfer complexes of the cycleanine alkaloid in solid state

    Science.gov (United States)

    Kasende, Okuma E.; de Waal, D.

    2003-01-01

    Proton transfer complexes obtained between the cycleanine alkaloid and hydrogen chloride, hydrogen bromide and nitric acids have been investigated by infrared spectroscopic technique between 4000 and 400 cm -1 in KBr. The vibrational perturbations brought about by proton transfer complex formation, discussed in terms of preferred site of interaction, show that the proton of the inorganic acids is transferred to cycleanine through one of its N sites.

  5. Double streams of protons in the distant geomagnetic tail

    Science.gov (United States)

    Villante, U.; Lazarus, A. J.

    1975-01-01

    Two intermingled streams of protons have been observed in the distant geomagnetic tail. The number densities of the two streams are comparable, and their velocity difference tends to lie along the field direction. The lower-velocity stream is probably composed of magnetosheath protons which have diffused through the boundary of the distant tail. The higher-velocity stream appears to originate in the field reversal region.

  6. Double streams of protons in the distant geomagnetic tail

    International Nuclear Information System (INIS)

    Villante, U.; Lazarus, A.J.

    1975-01-01

    Two intermingled streams of protons have been observed in the distant geomagnetic tail. The number densities of the two streams are comparable, and their velocity difference tends to lie along the field direction. The lower-velocity stream is probably composed of magnetosheath protons which have diffused through the boundary of the distant tail. The higher-velocity stream appears to originate in the field reversal region

  7. Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

    Science.gov (United States)

    Li, Ailin; Yan, Tianying; Shen, Panwen

    Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer.

  8. Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ailin; Yan, Tianying; Shen, Panwen [Department of Material Chemistry, Institute of New Energy Material Chemistry, Nankai University, Tianjin, 300071 (China)

    2011-02-01

    Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer. (author)

  9. Double Shell Tank (DST) Transfer Piping Subsystem Specification

    International Nuclear Information System (INIS)

    GRAVES, C.E.

    2000-01-01

    This specification establishes the performance requirements and provides references to the requisite codes and standards to be applied during design of the Double-Shell Tank (DST) Transfer Piping Subsystem that supports the first phase of Waste Feed Delivery. This specification establishes the performance requirements and provides references to the requisite codes and standards to be applied during design of the Double-Shell Tank (DST) Transfer Piping Subsystem that supports the first phase of waste feed delivery. This subsystem transfers waste between transfer-associated structures (pits) and to the River Protection Project (RPP) Privatization Contractor Facility where it will be processed into an immobilized waste form. This specification is intended to be the basis for new projects/installations (W-521, etc.). This specification is not intended to retroactively affect previously established project design criteria without specific direction by the program

  10. Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion.

    Science.gov (United States)

    Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2015-11-21

    Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton

  11. Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

    International Nuclear Information System (INIS)

    Soudackov, Alexander V.; Hammes-Schiffer, Sharon

    2015-01-01

    Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton

  12. Intermolecular proton transfer in anionic complexes of uracil with alcohols

    International Nuclear Information System (INIS)

    Haranczyk, Maciej; Rak, Janusz; Gutowski, Maciej S.; Radisic, Dunja; Stokes, Sarah T.; Bowen, Kit H.

    2005-01-01

    A series of eighteen alcohols (ROH) has been designed with an enthalpy of deprotonation (H DP ) in a range of 13.8-16.3 eV. The effects of excess electron attachment to the binary alcohol-uracil (ROH...U) complexes have been studied at the density functional level with a B3LYP exchange-correlation functional and at the second order Moeller-Plesset perturbation theory level. The photoelectron spectra of anionic complexes of uracil with three alcohols (ethanol, 2,2,3,3,3-pentafluoroethanol and 1,1,1,3,3,3-hexafluoro-2-propanol) have been measured with 2.54 eV photons. For ROHs with deprotonation enthalpies larger than 14.8 eV only the ROH...U - minimum exists on the potential energy surface of the anionic complex. For alcohols with deprotonation enthalpies in a range of 14.3-14.8 eV two minima might exist on the anionic potential energy surface, which correspond to the RO - ...HU . and ROH...U - structures. For ROHs with deprotonation enthalpies smaller than 14.3 eV, the excess electron attachment to the ROH...U complex always induces a barrier-free proton transfer from the hydroxyl group of ROH to the O8 atom of U, with the product being RO - ...HU . . A driving force for the intermolecular proton transfer is to stabilize the excess negative charge localized on a orbital of uracil. Therefore, these complexes with proton transferred to the anionic uracil are characterized by larger values of electron vertical detachment energy (VDE). The values of VDE for anionic complexes span a range from 1.0 to 2.3 eV and roughly correlate with the acidity of alcohols. However, there is a gap of ∼0.5 eV in the values of VDE, which separates the two families, ROH...U - and RO - ...HU . , of anionic complexes. The energy of stabilization for the anionic complexes spans a range from 0.6 to 1.7 eV and roughly correlates with the acidity of alcohols. The measured photoelectron spectra are in good agreement with the theoretical predictions

  13. Beam dynamics simulation of a double pass proton linear accelerator

    Directory of Open Access Journals (Sweden)

    Kilean Hwang

    2017-04-01

    Full Text Available A recirculating superconducting linear accelerator with the advantage of both straight and circular accelerator has been demonstrated with relativistic electron beams. The acceleration concept of a recirculating proton beam was recently proposed [J. Qiang, Nucl. Instrum. Methods Phys. Res., Sect. A 795, 77 (2015NIMAER0168-900210.1016/j.nima.2015.05.056] and is currently under study. In order to further support the concept, the beam dynamics study on a recirculating proton linear accelerator has to be carried out. In this paper, we study the feasibility of a two-pass recirculating proton linear accelerator through the direct numerical beam dynamics design optimization and the start-to-end simulation. This study shows that the two-pass simultaneous focusing without particle losses is attainable including fully 3D space-charge effects through the entire accelerator system.

  14. Proton Transfers at the Air-Water Interface

    Science.gov (United States)

    Mishra, Himanshu

    Proton transfer reactions at the interface of water with hydrophobic media, such as air or lipids, are ubiquitous on our planet. These reactions orchestrate a host of vital phenomena in the environment including, for example, acidification of clouds, enzymatic catalysis, chemistries of aerosol and atmospheric gases, and bioenergetic transduction. Despite their importance, however, quantitative details underlying these interactions have remained unclear. Deeper insight into these interfacial reactions is also required in addressing challenges in green chemistry, improved water quality, self-assembly of materials, the next generation of micro-nanofluidics, adhesives, coatings, catalysts, and electrodes. This thesis describes experimental and theoretical investigation of proton transfer reactions at the air-water interface as a function of hydration gradients, electrochemical potential, and electrostatics. Since emerging insights hold at the lipid-water interface as well, this work is also expected to aid understanding of complex biological phenomena associated with proton migration across membranes. Based on our current understanding, it is known that the physicochemical properties of the gas-phase water are drastically different from those of bulk water. For example, the gas-phase hydronium ion, H3O +(g), can protonate most (non-alkane) organic species, whereas H 3O+(aq) can neutralize only relatively strong bases. Thus, to be able to understand and engineer water-hydrophobe interfaces, it is imperative to investigate this fluctuating region of molecular thickness wherein the 'function' of chemical species transitions from one phase to another via steep gradients in hydration, dielectric constant, and density. Aqueous interfaces are difficult to approach by current experimental techniques because designing experiments to specifically sample interfacial layers (applied quantum mechanics and molecular dynamics to simulate our experiments toward gaining insight at the

  15. Proton Transfer in Perfluorosulfonic Acid Fuel Cell Membranes with Differing Pendant Chains and Equivalent Weights.

    Science.gov (United States)

    Thomaz, Joseph E; Lawler, Christian M; Fayer, Michael D

    2017-05-04

    Proton transfer in the nanoscopic water channels of polyelectrolyte fuel cell membranes was studied using a photoacid, 8-hydroxypyrene-1,3,6-trisulfonic acid sodium salt (HPTS), in the channels. The local environment of the probe was determined using 8-methoxypyrene-1,3,6-trisulfonic acid sodium salt (MPTS), which is not a photoacid. Three fully hydrated membranes, Nafion (DuPont) and two 3M membranes, were studied to determine the impact of different pendant chains and equivalent weights on proton transfer. Fluorescence anisotropy and excited state population decay data that characterize the local environment of the fluorescent probes and proton transfer dynamics were measured. The MPTS lifetime and anisotropy results show that most of the fluorescent probes have a bulk-like water environment with a relatively small fraction interacting with the channel wall. Measurements of the HPTS protonated and deprotonated fluorescent bands' population decays provided information on the proton transport dynamics. The decay of the protonated band from ∼0.5 ns to tens of nanoseconds is in part determined by dissociation and recombination with the HPTS, providing information on the ability of protons to move in the channels. The dissociation and recombination is manifested as a power law component in the protonated band fluorescence decay. The results show that equivalent weight differences between two 3M membranes resulted in a small difference in proton transfer. However, differences in pendant chain structure did significantly influence the proton transfer ability, with the 3M membranes displaying more facile transfer than Nafion.

  16. Charge transfer in proton-hydrogen collisions under Debye plasma

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, Arka [Department of Mathematics, Burdwan University, Golapbag, Burdwan 713 104, West Bengal (India); Kamali, M. Z. M. [Centre for Foundation Studies in Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Ghoshal, Arijit, E-mail: arijit98@yahoo.com [Department of Mathematics, Burdwan University, Golapbag, Burdwan 713 104, West Bengal (India); Department of Mathematics, Kazi Nazrul University, B.C.W. Campus, Asansol 713 304, West Bengal (India); Institute of Mathematical Sciences, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Ratnavelu, K. [Department of Mathematics, Kazi Nazrul University, B.C.W. Campus, Asansol 713 304, West Bengal (India)

    2015-02-15

    The effect of plasma environment on the 1s → nlm charge transfer, for arbitrary n, l, and m, in proton-hydrogen collisions has been investigated within the framework of a distorted wave approximation. The effect of external plasma has been incorporated using Debye screening model of the interacting charge particles. Making use of a simple variationally determined hydrogenic wave function, it has been possible to obtain the scattering amplitude in closed form. A detailed study has been made to investigate the effect of external plasma environment on the differential and total cross sections for electron capture into different angular momentum states for the incident energy in the range of 20–1000 keV. For the unscreened case, our results are in close agreement with some of the most accurate results available in the literature.

  17. Membrane introduction proton-transfer-reaction mass spectrometry

    International Nuclear Information System (INIS)

    Alexander, M.; Boscaini, E.; Maerk, T.; Lindinger, W.

    2002-01-01

    Proton-transfer-reaction mass spectrometry (PTR-MS) is a rapidly expanding field with multiple applications in ion physics, atmospheric chemistry, food chemistry, volatile organic compounds monitoring and biology. Initial studies that combine PTR-MS and membrane introduction mass spectrometry (MIMS) were researched and outlined. First using PTR-MS, certain fundamental physical properties of a poly-dimethylsiloxane (PDMS) membrane including solubilities and diffusion coefficients were measured. Second, it was shown how the chemical selectivity of the (PDMS) can be used to extend the capabilities of the PTR-MS instrument by eliminating certain isobaric interferences and excluding water from volatile organic compounds (VOCs). Experiments with mixtures of several VOCs (toluene, benzene, acetone, propanal, methanol) are presented. (nevyjel)

  18. Preliminary Heat Transfer Studies for the Double Shell Tanks (DST) Transfer Piping

    International Nuclear Information System (INIS)

    HECHT, S.L.

    2000-01-01

    Heat transfer studies were made to determine the thermal characteristics of double-shell tank transfer piping under both transient and steady-state conditions. A number of design and operation options were evaluated for this piping system which is in its early design phase

  19. Excited state proton transfer in strongly enhanced GFP (sGFP2)

    NARCIS (Netherlands)

    van Oort, B.F.; ter Veer, M.J.T.; Groot, M.L.; van Stokkum, I.H.M.

    2012-01-01

    Proton transfer is an elementary process in biology. Green fluorescent protein (GFP) has served as an important model system to elucidate the mechanistic details of this reaction, because in GFP proton transfer can be induced by light absorption. We have used pump-dump-probe spectroscopy to study

  20. New Oxime Ligand with Potential for Proton-Coupled Electron-Transfer Reactions

    DEFF Research Database (Denmark)

    Deville, Claire; Sundberg, Jonas; McKenzie, Christine Joy

    Proton-coupled electron-transfer (PCET) is found in a range of oxidation-reduction reactions in biology.1 This mechanism is of interest for applications in energy conversion processes. The PCET reaction has been shown to be facilitated when the proton is transferred to an intramolecular basic sit...

  1. Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations.

    Science.gov (United States)

    Li, Pengfei; Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2018-02-28

    The proton-coupled electron transfer (PCET) reaction catalyzed by soybean lipoxygenase has served as a prototype for understanding hydrogen tunneling in enzymes. Herein this PCET reaction is studied with mixed quantum mechanical/molecular mechanical (QM/MM) free energy simulations. The free energy surfaces are computed as functions of the proton donor-acceptor (C-O) distance and the proton coordinate, and the potential of mean force is computed as a function of the C-O distance, inherently including anharmonicity. The simulation results are used to calculate the kinetic isotope effects for the wild-type enzyme (WT) and the L546A/L754A double mutant (DM), which have been measured experimentally to be ∼80 and ∼700, respectively. The PCET reaction is found to be exoergic for WT and slightly endoergic for the DM, and the equilibrium C-O distance for the reactant is found to be ∼0.2 Å greater for the DM than for WT. The larger equilibrium distance for the DM, which is due mainly to less optimal substrate binding in the expanded binding cavity, is primarily responsible for its higher kinetic isotope effect. The calculated potentials of mean force are anharmonic and relatively soft at shorter C-O distances, allowing efficient thermal sampling of the shorter distances required for effective hydrogen tunneling. The primarily local electrostatic field at the transferring hydrogen is ∼100 MV/cm in the direction to facilitate proton transfer and increases dramatically as the C-O distance decreases. These simulations suggest that the overall protein environment is important for conformational sampling of active substrate configurations aligned for proton transfer, but the PCET reaction is influenced primarily by local electrostatic effects that facilitate conformational sampling of shorter proton donor-acceptor distances required for effective hydrogen tunneling.

  2. Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study.

    Science.gov (United States)

    Wilhelm, Florian; Schmickler, Wolfgang; Spohr, Eckhard

    2010-05-05

    A recently developed empirical valence bond (EVB) model for proton transfer on Pt(111) electrodes (Wilhelm et al 2008 J. Phys. Chem. C 112 10814) has been applied in molecular dynamics (MD) simulations of a water film in contact with a charged Pt surface. A total of seven negative surface charge densities σ between -7.5 and -18.9 µC cm(-2) were investigated. For each value of σ, between 30 and 84 initial conditions of a solvated proton within a water slab were sampled, and the trajectories were integrated until discharge of a proton occurred on the charged surfaces. We have calculated the mean rates for discharge and for adsorption of solvated protons within the adsorbed water layer in contact with the metal electrode as a function of surface charge density. For the less negative values of σ we observe a Tafel-like exponential increase of discharge rate with decreasing σ. At the more negative values this exponential increase levels off and the discharge process is apparently transport limited. Mechanistically, the Tafel regime corresponds to a stepwise proton transfer: first, a proton is transferred from the bulk into the contact water layer, which is followed by transfer of a proton to the charged surface and concomitant discharge. At the more negative surface charge densities the proton transfer into the contact water layer and the transfer of another proton to the surface and its discharge occur almost simultaneously.

  3. Application of the binary-encounter theory to proton impact double ionization of atoms. [Cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, A; Roy, B N [Bihar Univ. (India). Dept. of Physics

    1977-10-21

    Proton impact double ionisation of He has been investigated in the double-encounter model of Gryzinski (Phys. Rev.; 138A:305, 322 and 336 (1965)). The binary-encounter expressions developed by Vriens (Proc. Phys. Soc.; 89:13 (1966), Ibid 90:935 (1967)) along with an accurate quantum-mechanical velocity distribution for the bound electrons in both encounters have been used to obtain double-ionisation cross sections. These results have been compared with the experimental observations and earlier calculations by Gryzinski's method. The variation of sigmasub(+)/sigmasub(++) (single-ionisation cross section/double-ionisation cross section) with incident proton energy is also found to be in qualitative agreement with the experimentally observed variation.

  4. In Vivo Application of Proton-Electron Double-Resonance Imaging

    Science.gov (United States)

    Kishimoto, Shun; Krishna, Murali C.; Khramtsov, Valery V.; Utsumi, Hideo

    2018-01-01

    Abstract Significance: Proton-electron double-resonance imaging (PEDRI) employs electron paramagnetic resonance irradiation with low-field magnetic resonance imaging so that the electron spin polarization is transferred to nearby protons, resulting in higher signals. PEDRI provides information about free radical distribution and, indirectly, about the local microenvironment such as partial pressure of oxygen (pO2), tissue permeability, redox status, and acid-base balance. Recent Advances: Local acid-base balance can be imaged by exploiting the different resonance frequency of radical probes between R and RH+ forms. Redox status can also be imaged by using the loss of radical-related signal after reduction. These methods require optimized radical probes and pulse sequences. Critical Issues: High-power radio frequency irradiation is needed for optimum signal enhancement, which may be harmful to living tissue by unwanted heat deposition. Free radical probes differ depending on the purpose of PEDRI. Some probes are less effective for enhancing signal than others, which can reduce image quality. It is so far not possible to image endogenous radicals by PEDRI because low concentrations and broad line widths of the radicals lead to negligible signal enhancement. Future Directions: PEDRI has similarities with electron paramagnetic resonance imaging (EPRI) because both techniques observe the EPR signal, directly in the case of EPRI and indirectly with PEDRI. PEDRI provides information that is vital to research on homeostasis, development of diseases, or treatment responses in vivo. It is expected that the development of new EPR techniques will give insights into novel PEDRI applications and vice versa. Antioxid. Redox Signal. 28, 1345–1364. PMID:28990406

  5. Influence of Proton Acceptors on the Proton-Coupled Electron Transfer Reaction Kinetics of a Ruthenium-Tyrosine Complex.

    Science.gov (United States)

    Lennox, J Christian; Dempsey, Jillian L

    2017-11-22

    A polypyridyl ruthenium complex with fluorinated bipyridine ligands and a covalently bound tyrosine moiety was synthesized, and its photo-induced proton-coupled electron transfer (PCET) reactivity in acetonitrile was investigated with transient absorption spectroscopy. Using flash-quench methodology with methyl viologen as an oxidative quencher, a Ru 3+ species is generated that is capable of initiating the intramolecular PCET oxidation of the tyrosine moiety. Using a series of substituted pyridine bases, the reaction kinetics were found to vary as a function of proton acceptor concentration and identity, with no significant H/D kinetic isotope effect. Through analysis of the kinetics traces and comparison to a control complex without the tyrosine moiety, PCET reactivity was found to proceed through an equilibrium electron transfer followed by proton transfer (ET-PT) pathway in which irreversible deprotonation of the tyrosine radical cation shifts the ET equilibrium, conferring a base dependence on the reaction. Comprehensive kinetics modeling allowed for deconvolution of complex kinetics and determination of rate constants for each elementary step. Across the five pyridine bases explored, spanning a range of 4.2 pK a units, a linear free-energy relationship was found for the proton transfer rate constant with a slope of 0.32. These findings highlight the influence that proton transfer driving force exerts on PCET reaction kinetics.

  6. Excited state proton transfer in strongly enhanced GFP (sGFP2).

    Science.gov (United States)

    van Oort, Bart; ter Veer, Mirelle J T; Groot, Marie Louise; van Stokkum, Ivo H M

    2012-07-07

    Proton transfer is an elementary process in biology. Green fluorescent protein (GFP) has served as an important model system to elucidate the mechanistic details of this reaction, because in GFP proton transfer can be induced by light absorption. We have used pump-dump-probe spectroscopy to study how proton transfer through the 'proton-wire' around the chromophore is affected by a combination of mutations in a modern GFP variety (sGFP2). The results indicate that in H(2)O, after absorption of a photon, a proton is transferred (A* → I*) in 5 ps, and back-transferred from a ground state intermediate (I → A) in 0.3 ns, similar to time constants found with GFPuv, although sGFP2 shows less heterogeneous proton transfer. This suggests that the mutations left the proton-transfer largely unchanged, indicating the robustness of the proton-wire. We used pump-dump-probe spectroscopy in combination with target analysis to probe suitability of the sGFP2 fluorophore for super-resolution microscopy.

  7. Variations in the Processing of DNA Double-Strand Breaks Along 60-MeV Therapeutic Proton Beams

    Energy Technology Data Exchange (ETDEWEB)

    Chaudhary, Pankaj; Marshall, Thomas I. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast (United Kingdom); Currell, Frederick J. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast (United Kingdom); Centre for Plasma Physics, School of Mathematics and Physics, Queen' s University Belfast, Belfast (United Kingdom); Kacperek, Andrzej [Douglas Cyclotron, Clatterbridge Cancer Centre, Bebbington, Wirral (United Kingdom); Schettino, Giuseppe, E-mail: giuseppe.schettino@npl.co.uk [National Physical Laboratory, Teddington (United Kingdom); Prise, Kevin M. [Centre for Cancer Research and Cell Biology, Queen' s University Belfast, Belfast (United Kingdom)

    2016-05-01

    Purpose: To investigate the variations in induction and repair of DNA damage along the proton path, after a previous report on the increasing biological effectiveness along clinically modulated 60-MeV proton beams. Methods and Materials: Human skin fibroblast (AG01522) cells were irradiated along a monoenergetic and a modulated spread-out Bragg peak (SOBP) proton beam used for treating ocular melanoma at the Douglas Cyclotron, Clatterbridge Centre for Oncology, Wirral, Liverpool, United Kingdom. The DNA damage response was studied using the 53BP1 foci formation assay. The linear energy transfer (LET) dependence was studied by irradiating the cells at depths corresponding to entrance, proximal, middle, and distal positions of SOBP and the entrance and peak position for the pristine beam. Results: A significant amount of persistent foci was observed at the distal end of the SOBP, suggesting complex residual DNA double-strand break damage induction corresponding to the highest LET values achievable by modulated proton beams. Unlike the directly irradiated, medium-sharing bystander cells did not show any significant increase in residual foci. Conclusions: The DNA damage response along the proton beam path was similar to the response of X rays, confirming the low-LET quality of the proton exposure. However, at the distal end of SOBP our data indicate an increased complexity of DNA lesions and slower repair kinetics. A lack of significant induction of 53BP1 foci in the bystander cells suggests a minor role of cell signaling for DNA damage under these conditions.

  8. Linear energy transfer incorporated intensity modulated proton therapy optimization

    Science.gov (United States)

    Cao, Wenhua; Khabazian, Azin; Yepes, Pablo P.; Lim, Gino; Poenisch, Falk; Grosshans, David R.; Mohan, Radhe

    2018-01-01

    The purpose of this study was to investigate the feasibility of incorporating linear energy transfer (LET) into the optimization of intensity modulated proton therapy (IMPT) plans. Because increased LET correlates with increased biological effectiveness of protons, high LETs in target volumes and low LETs in critical structures and normal tissues are preferred in an IMPT plan. However, if not explicitly incorporated into the optimization criteria, different IMPT plans may yield similar physical dose distributions but greatly different LET, specifically dose-averaged LET, distributions. Conventionally, the IMPT optimization criteria (or cost function) only includes dose-based objectives in which the relative biological effectiveness (RBE) is assumed to have a constant value of 1.1. In this study, we added LET-based objectives for maximizing LET in target volumes and minimizing LET in critical structures and normal tissues. Due to the fractional programming nature of the resulting model, we used a variable reformulation approach so that the optimization process is computationally equivalent to conventional IMPT optimization. In this study, five brain tumor patients who had been treated with proton therapy at our institution were selected. Two plans were created for each patient based on the proposed LET-incorporated optimization (LETOpt) and the conventional dose-based optimization (DoseOpt). The optimized plans were compared in terms of both dose (assuming a constant RBE of 1.1 as adopted in clinical practice) and LET. Both optimization approaches were able to generate comparable dose distributions. The LET-incorporated optimization achieved not only pronounced reduction of LET values in critical organs, such as brainstem and optic chiasm, but also increased LET in target volumes, compared to the conventional dose-based optimization. However, on occasion, there was a need to tradeoff the acceptability of dose and LET distributions. Our conclusion is that the

  9. Cooperative electrocatalytic alcohol oxidation with electron-proton-transfer mediators

    Science.gov (United States)

    Badalyan, Artavazd; Stahl, Shannon S.

    2016-07-01

    electron-proton-transfer mediators, such as TEMPO, may be used in combination with first-row transition metals, such as copper, to achieve efficient two-electron electrochemical processes, thereby introducing a new concept for the development of non-precious-metal electrocatalysts.

  10. Double Shell Tank (DST) Transfer Pump Subsystem Specification

    International Nuclear Information System (INIS)

    GRAVES, C.E.

    2001-01-01

    This specification establishes the performance requirements and provides the references to the requisite codes and standards to be applied during the design of the Double-Shell Tank (DST) Transfer Pump Subsystem that supports the first phase of waste feed delivery (WFD). The DST Transfer Pump Subsystem consists of a pump for supernatant and/or slurry transfer for the DSTs that will be retrieved during the Phase 1 WFD operations. This system is used to transfer low-activity waste (LAW) and high-level waste (HLW) to designated DST staging tanks. It also will deliver blended LAW and HLW feed from these staging tanks to the River Protection Project (RPP) Waste Treatment Plant where it will be processed into an immobilized waste form. This specification is intended to be the basis for new projects/installations (W-521, etc.). This specification is not intended to retroactively affect previously established project design criteria without specific direction by the program

  11. Additive quark model and double scattering of pions and protons in deuterium

    International Nuclear Information System (INIS)

    Bialas, A.; Czyz, W.; Kisielewska, D.

    1981-01-01

    It is shown that the additive quark model is compatible with the data on double scattering of pions and protons in deuterium. The cross-section for interaction of the hadrons created in the first collision with the second nucleon of the target is determined to be 20-25 mb. (author)

  12. The momentum transfer dependence of double excitations of helium

    International Nuclear Information System (INIS)

    Zhu Lin-Fan; Liu Xiao-Jing; Yuan Zhen-Sheng; Xu Ke-Zun

    2005-01-01

    The momentum transfer dependence of fundamental double excitation processes of helium is studied with high resolution and fast electron impact. It elucidates the dynamical correlations, in terms of internal correlation quantum numbers, K, T and A. The Fano profile parameters q, f a , ρ 2 , f and S of doubly excited states 2 (1,0) 2 +1se , 2 (0,1) 2 +1p0 and 2 (1,0) 2 +1De are determined as functions of momentum transfer K 2 . (author)

  13. A short comparison of electron and proton transfer processes in biological systems

    International Nuclear Information System (INIS)

    Bertrand, Patrick

    2005-01-01

    The main differences between electron and proton transfers that take place in biological systems are examined. The relation between the distance dependence of the rate constant and the mass of the transferred particle is analyzed in detail. Differences between the two processes have important consequences at the experimental level, which are discussed. The various mechanisms that ensure the coupling between electron and proton transfers are briefly described

  14. Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

    Energy Technology Data Exchange (ETDEWEB)

    Henry, Rowan M; Caplan, David; Pomes, Regis [Molecular Structure and Function, Hospital for Sick Children, Toronto, ON, M5G 1X8 (Canada); Fadda, Elisa, E-mail: pomes@sickkids.ca [Department of Chemistry, University of Galway (Ireland)

    2011-06-15

    Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

  15. Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

    International Nuclear Information System (INIS)

    Henry, Rowan M; Caplan, David; Pomes, Regis; Fadda, Elisa

    2011-01-01

    Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

  16. Molecular basis of proton uptake in single and double mutants of cytochrome c oxidase

    Science.gov (United States)

    Henry, Rowan M.; Caplan, David; Fadda, Elisa; Pomès, Régis

    2011-06-01

    Cytochrome c oxidase, the terminal enzyme of the respiratory chain, utilizes the reduction of dioxygen into water to pump protons across the mitochondrial inner membrane. The principal pathway of proton uptake into the enzyme, the D channel, is a 2.5 nm long channel-like cavity named after a conserved, negatively charged aspartic acid (D) residue thought to help recruiting protons to its entrance (D132 in the first subunit of the S. sphaeroides enzyme). The single-point mutation of D132 to asparagine (N), a neutral residue, abolishes enzyme activity. Conversely, replacing conserved N139, one-third into the D channel, by D, induces a decoupled phenotype, whereby oxygen reduction proceeds but not proton pumping. Intriguingly, the double mutant D132N/N139D, which conserves the charge of the D channel, restores the wild-type phenotype. We use molecular dynamics simulations and electrostatic calculations to examine the structural and physical basis for the coupling of proton pumping and oxygen chemistry in single and double N139D mutants. The potential of mean force for the conformational isomerization of N139 and N139D side chains reveals the presence of three rotamers, one of which faces the channel entrance. This out-facing conformer is metastable in the wild-type and in the N139D single mutant, but predominant in the double mutant thanks to the loss of electrostatic repulsion with the carboxylate group of D132. The effects of mutations and conformational isomerization on the pKa of E286, an essential proton-shuttling residue located at the top of the D channel, are shown to be consistent with the electrostatic control of proton pumping proposed recently (Fadda et al 2008 Biochim. Biophys. Acta 1777 277-84). Taken together, these results suggest that preserving the spatial distribution of charges at the entrance of the D channel is necessary to guarantee both the uptake and the relay of protons to the active site of the enzyme. These findings highlight the interplay

  17. Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins

    Science.gov (United States)

    Bediako, D. Kwabena; Solis, Brian H.; Dogutan, Dilek K.; Roubelakis, Manolis M.; Maher, Andrew G.; Lee, Chang Hoon; Chambers, Matthew B.; Hammes-Schiffer, Sharon; Nocera, Daniel G.

    2014-01-01

    The hangman motif provides mechanistic insights into the role of pendant proton relays in governing proton-coupled electron transfer (PCET) involved in the hydrogen evolution reaction (HER). We now show improved HER activity of Ni compared with Co hangman porphyrins. Cyclic voltammogram data and simulations, together with computational studies using density functional theory, implicate a shift in electrokinetic zone between Co and Ni hangman porphyrins due to a change in the PCET mechanism. Unlike the Co hangman porphyrin, the Ni hangman porphyrin does not require reduction to the formally metal(0) species before protonation by weak acids in acetonitrile. We conclude that protonation likely occurs at the Ni(I) state followed by reduction, in a stepwise proton transfer–electron transfer pathway. Spectroelectrochemical and computational studies reveal that upon reduction of the Ni(II) compound, the first electron is transferred to a metal-based orbital, whereas the second electron is transferred to a molecular orbital on the porphyrin ring. PMID:25298534

  18. Virtual Compton scattering off protons at moderately large momentum transfer

    International Nuclear Information System (INIS)

    Kroll, P.

    1996-01-01

    The amplitudes for virtual Compton scattering off protons are calculated within the framework of the diquark model in which protons are viewed as being built up by quarks and diquarks. The latter objects are treated as quasi-elementary constituents of the proton. Virtual Compton scattering, electroproduction off protons and the Bethe-Heitler contamination are photon discussed for various kinematical situations. We particularly emphasize the role of the electron asymmetry for measuring the relative phases between the virtual Compton and the Bethe-Heitler amplitudes. It is also shown that the model is able to describe very well the experimental data for real Compton scattering off protons. (orig.)

  19. Measurements of the deuteron and proton magnetic form factors at large momentum transfers

    International Nuclear Information System (INIS)

    Bosted, P.E.; Katramatou, A.T.; Arnold, R.G.; Benton, D.; Clogher, L.; DeChambrier, G.; Lambert, J.; Lung, A.; Petratos, G.G.; Rahbar, A.; Rock, S.E.; Szalata, Z.M.; Debebe, B.; Frodyma, M.; Hicks, R.S.; Hotta, A.; Peterson, G.A.; Gearhart, R.A.; Alster, J.; Lichtenstadt, J.; Dietrich, F.; van Bibber, K.

    1990-01-01

    Measurements of the deuteron elastic magnetic structure function B(Q 2 ) are reported at squared four-momentum transfer values 1.20≤Q 2 ≤2.77 (GeV/c) 2 . Also reported are values for the proton magnetic form factor G Mp (Q 2 ) at 11 Q 2 values between 0.49 and 1.75 (GeV/c) 2 . The data were obtained using an electron beam of 0.5 to 1.3 GeV. Electrons backscattered near 180 degree were detected in coincidence with deuterons or protons recoiling near 0 degree in a large solid-angle double-arm spectrometer system. The data for B(Q 2 ) are found to decrease rapidly from Q 2 =1.2 to 2 (GeV/c) 2 , and then rise to a secondary maximum around Q 2 =2.5 (GeV/c) 2 . Reasonable agreement is found with several different models, including those in the relativistic impulse approximation, nonrelativistic calculations that include meson-exchange currents, isobar configurations, and six-quark configurations, and one calculation based on the Skyrme model. All calculations are very sensitive to the choice of deuteron wave function and nucleon form factor parametrization. The data for G Mp (Q 2 ) are in good agreement with the empirical dipole fit

  20. Mass transfer dynamics in double degenerate binary systems

    International Nuclear Information System (INIS)

    Dan, M; Rosswog, S; Brueggen, M

    2009-01-01

    We present a numerical study of the mass transfer dynamics prior to the gravitational wave-driven merger of a double white dwarf system. Recently, there has been some discussion about the dynamics of these last stages, different methods seemed to provide qualitatively different results. While earlier SPH simulations indicated a very quick disruption of the binary on roughly the orbital time scale, more recent grid-based calculations find long-lived mass transfer for many orbital periods. Here we demonstrate how sensitive the dynamics of this last stage is to the exact initial conditions. We show that, after a careful preparation of the initial conditions, the reportedly short-lived systems undergo mass transfer for many dozens of orbits. The reported numbers of orbits are resolution-biased and therefore represent only lower limits to what is realized in nature. Nevertheless, the study shows convincingly the convergence of different methods to very similar results.

  1. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

    Science.gov (United States)

    Chen, Mohan; Zheng, Lixin; Santra, Biswajit; Ko, Hsin-Yu; DiStasio, Robert A., Jr.; Klein, Michael L.; Car, Roberto; Wu, Xifan

    2018-03-01

    Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two centuries of investigation, the mechanism underlying why hydroxide diffuses slower than hydronium in water is still not well understood. Herein, we employ state-of-the-art density-functional-theory-based molecular dynamics—with corrections for non-local van der Waals interactions, and self-interaction in the electronic ground state—to model water and hydrated water ions. At this level of theory, we show that structural diffusion of hydronium preserves the previously recognized concerted behaviour. However, by contrast, proton transfer via hydroxide is less temporally correlated, due to a stabilized hypercoordination solvation structure that discourages proton transfer. Specifically, the latter exhibits non-planar geometry, which agrees with neutron-scattering results. Asymmetry in the temporal correlation of proton transfer leads to hydroxide diffusing slower than hydronium.

  2. DNA double strand breaks and Hsp70 expression in proton irradiated living cells

    International Nuclear Information System (INIS)

    Fiedler, Anja; Reinert, Tilo; Tanner, Judith; Butz, Tilman

    2007-01-01

    DNA double strand breaks (DSBs) in living cells can be directly provoked by ionising radiation. DSBs can be visualized by immunostaining the phosphorylated histone γH2AX. Our concern was to test the feasibility of γH2AX staining for a direct visualization of single proton hits. If single protons produce detectable foci, DNA DSBs could be used as 'biological track detectors' for protons. Ionising radiation can also damage proteins indirectly by inducing free radicals. Heat shock proteins (Hsp) help to refold or even degrade the damaged proteins. The level of the most famous heat shock protein Hsp70 is increased by ionising radiation. We investigated the expression of γH2AX and Hsp70 after cross and line patterned irradiation with counted numbers of 2.25 MeV protons on primary human skin fibroblasts. The proton induced DSBs appear more delocalised than it was expected by the ion hit accuracy. Cooling the cells before the irradiation reduces the delocalisation of DNA DSBs, which is probably caused by the reduced diffusion of DNA damaging agents. Proton irradiation seems to provoke protein damages mainly in the cytoplasm indicated by cytoplasmic Hsp70 aggregates. On the contrary, in control heat shocked cells the Hsp70 was predominantly localized in the cell nucleus. However, the irradiated area could not be recognized, all cells on the Si 3 N 4 window showed a homogenous Hsp70 expression pattern

  3. DNA double strand breaks and Hsp70 expression in proton irradiated living cells

    Energy Technology Data Exchange (ETDEWEB)

    Fiedler, Anja [Institute for Experimental Physics II, University of Leipzig (Germany) and Faculty of Biology, Pharmacy and Psychology, University of Leipzig (Germany)]. E-mail: afiedler@uni-leipzig.de; Reinert, Tilo [Institute for Experimental Physics II, University of Leipzig (Germany); Tanner, Judith [Clinic and Polyclinic for Radiation Oncology, University of Halle-Wittenberg (Germany); Butz, Tilman [Institute for Experimental Physics II, University of Leipzig (Germany)

    2007-07-15

    DNA double strand breaks (DSBs) in living cells can be directly provoked by ionising radiation. DSBs can be visualized by immunostaining the phosphorylated histone {gamma}H2AX. Our concern was to test the feasibility of {gamma}H2AX staining for a direct visualization of single proton hits. If single protons produce detectable foci, DNA DSBs could be used as 'biological track detectors' for protons. Ionising radiation can also damage proteins indirectly by inducing free radicals. Heat shock proteins (Hsp) help to refold or even degrade the damaged proteins. The level of the most famous heat shock protein Hsp70 is increased by ionising radiation. We investigated the expression of {gamma}H2AX and Hsp70 after cross and line patterned irradiation with counted numbers of 2.25 MeV protons on primary human skin fibroblasts. The proton induced DSBs appear more delocalised than it was expected by the ion hit accuracy. Cooling the cells before the irradiation reduces the delocalisation of DNA DSBs, which is probably caused by the reduced diffusion of DNA damaging agents. Proton irradiation seems to provoke protein damages mainly in the cytoplasm indicated by cytoplasmic Hsp70 aggregates. On the contrary, in control heat shocked cells the Hsp70 was predominantly localized in the cell nucleus. However, the irradiated area could not be recognized, all cells on the Si{sub 3}N{sub 4} window showed a homogenous Hsp70 expression pattern.

  4. Double Shell Tank (DST) Transfer Pump Subsystem Specification

    International Nuclear Information System (INIS)

    LESHIKAR, G.A.

    2000-01-01

    This specification establishes the performance requirements and provides references to the requisite codes and standards to be applied to the Double-Shell Tank (DST) Transfer Pump Subsystem which supports the first phase of Waste Feed Delivery (WFD). This specification establishes the performance requirements and provides the references to the requisite codes and standards to be applied during the design of the DST Transfer Pump Subsystem that supports the first phase of (WFD). The DST Transfer Pump Subsystem consists of a pump for supernatant and or slurry transfer for the DSTs that will be retrieved during the Phase 1 WFD operations. This system is used to transfer low-activity waste (LAW) and high-level waste (HLW) to designated DST staging tanks. It also will deliver blended LAW and HLW feed from these staging tanks to the River Protection Project (RPP) Privatization Contractor facility where it will be processed into an immobilized waste form. This specification is intended to be the basis for new projects/installations (W-521, etc.). This specification is not intended to retroactively affect previously established project design criteria without specific direction by the program

  5. Heat transfer in laminar flow for a finned double - tube

    International Nuclear Information System (INIS)

    Colle, S.

    1977-01-01

    An analitical study of the steady-state heat transfer in laminar flow in finned double-tube heat exchangers is presented. The fins are plane, straight and continous, equally spaced and are fixed over the external surface of the inner tube. A constant peripheral temperature distribution is assumed to apply over the inner tube surface and each fin, and a constant peripheral heat flux is assumed to apply over the outer tube surface, while the overall heat flux is suposed to be uniform in the longitudinal direction of the duct. The prediction of the thermal performance of the finned double-tube is made by means of the relationship between the Nusselt number, the boundary conditions and the geometric characteristcs of the duct. (author) [pt

  6. Imaging of endogenous exchangeable proton signals in the human brain using frequency labeled exchange transfer imaging.

    Science.gov (United States)

    Yadav, Nirbhay N; Jones, Craig K; Hua, Jun; Xu, Jiadi; van Zijl, Peter C M

    2013-04-01

    To image endogenous exchangeable proton signals in the human brain using a recently reported method called frequency labeled exchange transfer (FLEX) MRI. As opposed to labeling exchangeable protons using saturation (i.e., chemical exchange saturation transfer, or CEST), FLEX labels exchangeable protons with their chemical shift evolution. The use of short high-power frequency pulses allows more efficient labeling of rapidly exchanging protons, while time domain acquisition allows removal of contamination from semi-solid magnetization transfer effects. FLEX-based exchangeable proton signals were detected in human brain over the 1-5 ppm frequency range from water. Conventional magnetization transfer contrast and the bulk water signal did not interfere in the FLEX spectrum. The information content of these signals differed from in vivo CEST data in that the average exchange rate of these signals was 350-400 s(-1) , much faster than the amide signal usually detected using direct saturation (∼30 s(-1) ). Similarly, fast exchanging protons could be detected in egg white in the same frequency range where amide and amine protons of mobile proteins and peptides are known to resonate. FLEX MRI in the human brain preferentially detects more rapidly exchanging amide/amine protons compared to traditional CEST experiments, thereby changing the information content of the exchangeable proton spectrum. This has the potential to open up different types of endogenous applications as well as more easy detection of rapidly exchanging protons in diaCEST agents or fast exchanging units such as water molecules in paracest agents without interference of conventional magnetization transfer contrast. Copyright © 2013 Wiley Periodicals, Inc.

  7. DOUBLE TRIALS METHOD FOR NONLINEAR PROBLEMS ARISING IN HEAT TRANSFER

    Directory of Open Access Journals (Sweden)

    Chun-Hui He

    2011-01-01

    Full Text Available According to an ancient Chinese algorithm, the Ying Buzu Shu, in about second century BC, known as the rule of double false position in West after 1202 AD, two trial roots are assumed to solve algebraic equations. The solution procedure can be extended to solve nonlinear differential equations by constructing an approximate solution with an unknown parameter, and the unknown parameter can be easily determined using the Ying Buzu Shu. An example in heat transfer is given to elucidate the solution procedure.

  8. Double-shell tank waste transfer facilities integrity assessment plan

    International Nuclear Information System (INIS)

    Hundal, T.S.

    1998-01-01

    This document presents the integrity assessment plan for the existing double-shell tank waste transfer facilities system in the 200 East and 200 West Areas of Hanford Site. This plan identifies and proposes the integrity assessment elements and techniques to be performed for each facility. The integrity assessments of existing tank systems that stores or treats dangerous waste is required to be performed to be in compliance with the Washington State Department of Ecology Dangerous Waste Regulations, Washington Administrative Code WAC-173-303-640 requirements

  9. Container lid gasket protective strip for double door transfer system

    Science.gov (United States)

    Allen, Jr., Burgess M

    2013-02-19

    An apparatus and a process for forming a protective barrier seal along a "ring of concern" of a transfer container used with double door systems is provided. A protective substrate is supplied between a "ring of concern" and a safety cover in which an adhesive layer of the substrate engages the "ring of concern". A compressive foam strip along an opposite side of the substrate engages a safety cover such that a compressive force is maintained between the "ring of concern" and the adhesive layer of the substrate.

  10. Proton transfer and complex formation of angiotensin I ions with gaseous molecules at various temperature

    International Nuclear Information System (INIS)

    Nonose, Shinji; Yamashita, Kazuki; Sudo, Ayako; Kawashima, Minami

    2013-01-01

    Highlights: • Proton transfer from angiotensin I ions (z = 2, 3) to gaseous molecules was studied. • Temperature dependence of absolute reaction rate constants was measured. • Remarkable changes were obtained for distribution of product ions and reaction rate constants. • Proton transfer reaction was enhanced and reduced by complex formation. • Conformation changes are induced by complex formation and or by thermal collision with He. - Abstract: Proton transfer reactions of angiotensin I ions for +2 charge state, [M + 2H] 2+ , to primary, secondary and aromatic amines were examined in the gas phase. Absolute reaction rate constants for proton transfer were determined from intensities of parent and product ions in the mass spectra. Temperature dependence of the reaction rate constants was measured. Remarkable change was observed for distribution of product ions and reaction rate constants. Proton transfer reaction was enhanced or reduced by complex formation of [M + 2H] 2+ with gaseous molecules. The results relate to conformation changes of [M + 2H] 2+ with change of temperature, which are induced by complex formation and or by thermal collision with He. Proton transfer reactions of angiotensin I ions for +3 charge state, [M + 3H] 3+ , were also studied. The reaction rates did not depend on temperature so definitely

  11. Double-polarization observable G in neutral-pion photoproduction off the proton

    Energy Technology Data Exchange (ETDEWEB)

    Thiel, A.; Lang, M.; Afzal, F.; Beck, R.; Boese, S.; Funke, C.; Gottschall, M.; Gruener, M.; Hammann, C.; Hannappel, J.; Hartmann, J.; Hoffmeister, P.; Honisch, C.; Kaiser, D.; Kalinowsky, H.; Kalischewski, F.; Klassen, P.; Klempt, E.; Koop, K.; Kube, M.; Mahlberg, P.; Mueller, J.; Muellers, J.; Piontek, D.; Schmidt, C.; Seifen, T.; Sokhoyan, V.; Spieker, K.; Thoma, U.; Urban, M.; Pee, H. van; Walther, D.; Wendel, C.; Winnebeck, A. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik, Bonn (Germany); Eberhardt, H.; Bantes, B.; Dutz, H.; Elsner, D.; Ewald, R.; Fornet-Ponse, K.; Frommberger, F.; Goertz, S.; Hammann, D.; Hillert, W.; Jude, T.; Kammer, S.; Kleber, V.; Klein, F.; Reeve, S.; Runkel, S.; Schmieden, H. [Universitaet Bonn, Physikalisches Institut, Bonn (Germany); Anisovich, A.V.; Bayadilov, D.; Nikonov, V.; Sarantsev, A. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik, Bonn (Germany); Petersburg Nuclear Physics Institute, Gatchina (Russian Federation); Bichow, M.; Meyer, W.; Reicherz, G. [Ruhr-Universitaet Bochum, Institut fuer Experimentalphysik I, Bochum (Germany); Brinkmann, K.T.; Gutz, E. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen und Kernphysik, Bonn (Germany); Universitaet Giessen, II. Physikalisches Institut, Giessen (Germany); Crede, V. [Florida State University, Department of Physics, Tallahassee, FL (United States); Dieterle, M.; Keshelashvili, I.; Krusche, B.; Witthauer, L. [Universitaet Basel, Institut fuer Physik, Basel (Switzerland); Friedrich, S.; Makonyi, K.; Metag, V.; Nanova, M. [Universitaet Giessen, II. Physikalisches Institut, Giessen (Germany); Gridnev, A.; Lopatin, I. [Petersburg Nuclear Physics Institute, Gatchina (Russian Federation); Wilson, A. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik, Bonn (Germany); Florida State University, Department of Physics, Tallahassee, FL (United States); Collaboration: The CBELSA/TAPS Collaboration

    2017-01-15

    This paper reports on a measurement of the double-polarization observable G in π{sup 0} photoproduction off the proton using the CBELSA/TAPS experiment at the ELSA accelerator in Bonn. The observable G is determined from reactions of linearly polarized photons with longitudinally polarized protons. The polarized photons are produced by bremsstrahlung off a diamond radiator of well-defined orientation. A frozen spin butanol target provides the polarized protons. The data cover the photon energy range from 617 to 1325 MeV and a wide angular range. The experimental results for G are compared to predictions by the Bonn-Gatchina (BnGa), Juelich-Bonn (JueBo), MAID and SAID partial wave analyses. Implications of the new data for the pion photoproduction multipoles are discussed. (orig.)

  12. Transfer of a wave packet in double-well potential

    Science.gov (United States)

    Yang, Hai-Feng; Hu, Yao-Hua; Tan, Yong-Gang

    2018-04-01

    Energy potentials with double-well structures are typical in atoms and molecules systems. A manipulation scheme using Half Cycles Pulses (HCPs) is proposed to transfer a Gaussian wave packet between the two wells. On the basis of quantum mechanical simulations, the time evolution and the energy distribution of the wave packet are evaluated. The effect of time parameters, amplitude, and number of HCPs on spatial and energy distribution of the final state and transfer efficiency are investigated. After a carefully tailored HCPs sequence is applied to the initial wave packet localized in one well, the final state is a wave packet localized in the other well and populated at the lower energy levels with narrower distribution. The present scheme could be used to control molecular reactions and to prepare atoms with large dipole moments.

  13. An S-N2-model for proton transfer in hydrogen-bonded systems

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2004-01-01

    A new mechanism of proton transfer in donor-acceptor complexes with long hydrogen bonds is suggested. The transition is regarded as totally adiabatic. Two closest water molecules that move synchronously by hindered translation to and from the reaction complex are crucial. The water molecules induce...... a shift of the proton from the donor to the acceptor with simultaneous breaking/formation of hydrogen bonds between these molecules and the proton donor and acceptor. Expressions for the activation barrier and kinetic hydrogen isotope effect are derived. The general scheme is illustrated with the use...... of model molecular potentials, and with reference to the excess proton conductivity in aqueous solution....

  14. Watching proton transfer in real time: Ultrafast photoionization-induced proton transfer in phenol-ammonia complex cation.

    Science.gov (United States)

    Shen, Ching-Chi; Tsai, Tsung-Ting; Wu, Jun-Yi; Ho, Jr-Wei; Chen, Yi-Wei; Cheng, Po-Yuan

    2017-10-28

    In this paper, we give a full account of our previous work [C. C. Shen et al., J. Chem. Phys. 141, 171103 (2014)] on the study of an ultrafast photoionization-induced proton transfer (PT) reaction in the phenol-ammonia (PhOH-NH 3 ) complex using ultrafast time-resolved ion photofragmentation spectroscopy implemented by the photoionization-photofragmentation pump-probe detection scheme. Neutral PhOH-NH 3 complexes prepared in a free jet are photoionized by femtosecond 1 + 1 resonance-enhanced multiphoton ionization via the S 1 state. The evolving cations are then probed by delayed pulses that result in ion fragmentation, and the ionic dynamics is followed by measuring the parent-ion depletion as a function of the pump-probe delay time. By comparing with systems in which PT is not feasible and the steady-state ion photofragmentation spectra, we concluded that the observed temporal evolutions of the transient ion photofragmentation spectra are consistent with an intracomplex PT reaction after photoionization from the initial non-PT to the final PT structures. Our experiments revealed that PT in [PhOH-NH 3 ] + cation proceeds in two distinct steps: an initial impulsive wave-packet motion in ∼70 fs followed by a slower relaxation of about 1 ps that stabilizes the system into the final PT configuration. These results indicate that for a barrierless PT system, even though the initial PT motions are impulsive and ultrafast, the time scale to complete the reaction can be much slower and is determined by the rate of energy dissipation into other modes.

  15. A perturbative treatment of double gluon exchange in γ*-proton DIS

    International Nuclear Information System (INIS)

    Kharraziha, H.

    2000-04-01

    A new model for the exchange of two gluons between the virtual photon and the proton, in non-diffractive deeply inelastic electron-proton scattering, is developed and studied. This model relies on a perturbative calculation, previously applied to diffraction, and a general result from Regge theory. As a first application of the model, we study corrections to the momentum transfer to the quark-anti-quark pair, at the photon-vertex. We find a significant enhancement of the cross-section at ∝Q 2 momentum transfers, and large negative corrections for small momentum transfers. The implication of this result for jet-distributions measured at HERA, is discussed. (orig.)

  16. Comparative measurements of proton dechanneling in silicon under channeling, blocking and double alignment conditions

    International Nuclear Information System (INIS)

    Kerkow, H.; Pietsch, H.; Taeubner, F.

    1980-01-01

    Backscattering yields of 300 keV protons are measured under channeling (sub(ch)), blocking (sub(bl)) and double alignment (sub(da)) conditions on (111)-silicon crystals. It was established that the relation sub(ch)-sub(bl)sub(da) is fulfilled within an experimental error of 10% for clean surfaces as well as for vacuum deposited layers on the crystal surface. (author)

  17. Virtual compton scattering off protons at moderately large momentum transfer

    Energy Technology Data Exchange (ETDEWEB)

    Kroll, P; Schuermann, M [Wuppertal Univ. (Gesamthochschule) (Germany); Guichon, P A.M. [CEA Centre d` Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. d` Astrophysique, de la Physique des Particules, de la Physique Nucleaire et de l` Instrumentation Associee

    1995-06-28

    The amplitudes for virtual Compton scattering off protons are calculated within the framework of the diquark model in which protons are viewed as being built up by quarks and diquarks. The latter objects are treated as quasi-elementary constituents of the proton. Virtual Compton scattering, electroproduction of photons and the Bethe-Heitler contamination are discussed for various kinematical situations. We particularly emphasize the role of the electron asymmetry for measuring the relative phases between the virtual Compton and the Bethe-Heitler amplitudes. It is also shown that the model is able to describe very well the experimental data for real Compton scattering off protons. (authors). 35 refs., 8 figs., 1 tab.

  18. Virtual compton scattering off protons at moderately large momentum transfer

    International Nuclear Information System (INIS)

    Kroll, P.; Schuermann, M.; Guichon, P.A.M.

    1995-01-01

    The amplitudes for virtual Compton scattering off protons are calculated within the framework of the diquark model in which protons are viewed as being built up by quarks and diquarks. The latter objects are treated as quasi-elementary constituents of the proton. Virtual Compton scattering, electroproduction of photons and the Bethe-Heitler contamination are discussed for various kinematical situations. We particularly emphasize the role of the electron asymmetry for measuring the relative phases between the virtual Compton and the Bethe-Heitler amplitudes. It is also shown that the model is able to describe very well the experimental data for real Compton scattering off protons. (authors). 35 refs., 8 figs., 1 tab

  19. Isotope effects for base-promoted, gas-phase proton transfer reactions

    International Nuclear Information System (INIS)

    Grabowski, J.J.; Cheng, Xueheng

    1991-01-01

    Proton transfer reactions are among the most basic, the most common and the most important of chemical transformations; despite their apparent simplicity, much is unknown about this most fundamental of all chemical processes. Active interest in understanding the underlying principles of organic proton transfer reactions continues because of efforts being made to develop the theory of elementary chemical processes, because of the resurgence of interest in mechanistic organic chemistry and because of the resurgence of interest in mechanistic organic chemistry processes, because of the resurgence of interest in mechanistic organic chemistry and because of the dynamic role played by proton transfers in biochemical transformations. As organic chemists, the authors have used the flowing afterglow technique to gain an appreciation of the fundamental issues involved in reaction mechanisms by examining such processes in a solvent-free environment under thermally-equilibrated (300 K) conditions. Recent characterization of the facile production of both acetate and the monoenolate anion from the interaction of hydroxide or fluoride with acetic acid reinforces the idea that much yet must be learned about proton transfers/proton abstractions in general. Earlier work by Riveros and co-workers on competitive H vs D abstraction from α-d 1 -toluenes and by Noest and Nibbering on competitive H vs D abstraction from α,α,α-d 3 -acetone, in combination with the acetic acid results, challenged the author's to assemble a comprehensive picture of the competitive nature of proton transfer reactions for anionic base-promoted processes

  20. Impact Parameter Dependence of the Double Neutron/Proton Ratio of Nucleon Emissions in Isotopic Reaction Systems

    International Nuclear Information System (INIS)

    Xun-Chao, Zhang; Gao-Chan, Yong; Bao-An, Li; Lie-Wen, Chen

    2009-01-01

    Within the transport model IBUU04, we investigate the double neutron/proton ratio of free nucleons taken from two reaction systems using two Sn isotopes at a beam energy of 50 MeV/nucleon and with impact parameters 2 fm, 4 fm and 8 fm, respectively. It is found that the double neutron/proton ratio from peripheral collisions is more sensitive to the density dependence of the symmetry energy than those from mid-central and central collisions. (nuclear physics)

  1. Pair double heavy diquark production in high energy proton-proton collisions

    Energy Technology Data Exchange (ETDEWEB)

    Martynenko, A.P. [Samara State University, Samara (Russian Federation); Samara State Aerospace University named after S.P. Korolyov, Samara (Russian Federation); Trunin, A.M. [Samara State Aerospace University named after S.P. Korolyov, Samara (Russian Federation); Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation)

    2015-03-01

    On the basis of perturbative QCD and relativistic quark model we calculate relativistic and bound state corrections in the production processes of a pair of double heavy diquarks. Relativistic factors in the production amplitude connected with the relative motion of heavy quarks and the transformation law of the bound state wave function to the reference frame of the moving S-wave diquark bound states are taken into account. For the gluon and quark propagators entering the amplitudes we use a truncated expansion in relative quark momenta up to the second order. Relativistic corrections to the quark-quark bound state wave functions in the rest frame are considered by means of a Breit-like potential. It turns out that the examined effects significantly decrease the nonrelativistic cross sections. (orig.)

  2. Amide Proton Transfer (APT) MR imaging and Magnetization Transfer (MT) MR imaging of pediatric brain development

    International Nuclear Information System (INIS)

    Zhang, Hong; Kang, Huiying; Peng, Yun; Zhao, Xuna; Jiang, Shanshan; Zhang, Yi; Zhou, Jinyuan

    2016-01-01

    To quantify the brain maturation process during childhood using combined amide proton transfer (APT) and conventional magnetization transfer (MT) imaging at 3 Tesla. Eighty-two neurodevelopmentally normal children (44 males and 38 females; age range, 2-190 months) were imaged using an APT/MT imaging protocol with multiple saturation frequency offsets. The APT-weighted (APTW) and MT ratio (MTR) signals were quantitatively analyzed in multiple brain areas. Age-related changes in MTR and APTW were evaluated with a non-linear regression analysis. The APTW signals followed a decreasing exponential curve with age in all brain regions measured (R"2 = 0.7-0.8 for the corpus callosum, frontal and occipital white matter, and centrum semiovale). The most significant changes appeared within the first year. At maturation, larger decreases in APTW and lower APTW values were found in the white matter. On the contrary, the MTR signals followed an increasing exponential curve with age in the same brain regions measured, with the most significant changes appearing within the initial 2 years. There was an inverse correlation between the MTR and APTW signal intensities during brain maturation. Together with MT imaging, protein-based APT imaging can provide additional information in assessing brain myelination in the paediatric population. (orig.)

  3. Amide Proton Transfer (APT) MR imaging and Magnetization Transfer (MT) MR imaging of pediatric brain development

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hong; Kang, Huiying; Peng, Yun [Beijing Children' s Hospital, Capital Medical University, Imaging Center, Department of Radiology, Beijing (China); Zhao, Xuna [Philips Healthcare, Beijing (China); Jiang, Shanshan; Zhang, Yi; Zhou, Jinyuan [Johns Hopkins University, Division of MR Research, Department of Radiology, Baltimore, MD (United States)

    2016-10-15

    To quantify the brain maturation process during childhood using combined amide proton transfer (APT) and conventional magnetization transfer (MT) imaging at 3 Tesla. Eighty-two neurodevelopmentally normal children (44 males and 38 females; age range, 2-190 months) were imaged using an APT/MT imaging protocol with multiple saturation frequency offsets. The APT-weighted (APTW) and MT ratio (MTR) signals were quantitatively analyzed in multiple brain areas. Age-related changes in MTR and APTW were evaluated with a non-linear regression analysis. The APTW signals followed a decreasing exponential curve with age in all brain regions measured (R{sup 2} = 0.7-0.8 for the corpus callosum, frontal and occipital white matter, and centrum semiovale). The most significant changes appeared within the first year. At maturation, larger decreases in APTW and lower APTW values were found in the white matter. On the contrary, the MTR signals followed an increasing exponential curve with age in the same brain regions measured, with the most significant changes appearing within the initial 2 years. There was an inverse correlation between the MTR and APTW signal intensities during brain maturation. Together with MT imaging, protein-based APT imaging can provide additional information in assessing brain myelination in the paediatric population. (orig.)

  4. Optimization of 7-T Chemical Exchange Saturation Transfer Parameters for Validation of Glycosaminoglycan and Amide Proton Transfer of Fibroglandular Breast Tissue

    NARCIS (Netherlands)

    Dula, Adrienne N.; Dewey, Blake E.; Arlinghaus, Lori R.; Williams, Jason M.; Klomp, DWJ; Yankeelov, Thomas E.; Smith, Seth

    Purpose: To (a) implement simulation-optimized chemical exchange saturation transfer (CEST) measurements sensitive to amide proton transfer (APT) and glycosaminoglycan (GAG) hydroxyl proton transfer effects in the human breast at 7 T and (b) determine the reliability of these techniques for

  5. Measurement of inelastic, single- and double-diffraction cross sections in proton-proton collisions at the LHC with ALICE

    CERN Document Server

    Abelev, Betty; Adamova, Dagmar; Adare, Andrew Marshall; Aggarwal, Madan; Aglieri Rinella, Gianluca; Agocs, Andras Gabor; Agostinelli, Andrea; Aguilar Salazar, Saul; Ahammed, Zubayer; Ahmad, Nazeer; Ahmad, Arshad; Ahn, Sul-Ah; Ahn, Sang Un; Akindinov, Alexander; Aleksandrov, Dmitry; Alessandro, Bruno; Alfaro Molina, Jose Ruben; Alici, Andrea; Alkin, Anton; Almaraz Avina, Erick Jonathan; Alme, Johan; Alt, Torsten; Altini, Valerio; Altinpinar, Sedat; Altsybeev, Igor; Andrei, Cristian; Andronic, Anton; Anguelov, Venelin; Anielski, Jonas; Anson, Christopher Daniel; Anticic, Tome; Antinori, Federico; Antonioli, Pietro; Aphecetche, Laurent Bernard; Appelshauser, Harald; Arbor, Nicolas; Arcelli, Silvia; Arend, Andreas; Armesto, Nestor; Arnaldi, Roberta; Aronsson, Tomas Robert; Arsene, Ionut Cristian; Arslandok, Mesut; Asryan, Andzhey; Augustinus, Andre; Averbeck, Ralf Peter; Awes, Terry; Aysto, Juha Heikki; Azmi, Mohd Danish; Bach, Matthias Jakob; Badala, Angela; Baek, Yong Wook; Bailhache, Raphaelle Marie; Bala, Renu; Baldini Ferroli, Rinaldo; Baldisseri, Alberto; Baldit, Alain; Baltasar Dos Santos Pedrosa, Fernando; Ban, Jaroslav; Baral, Rama Chandra; Barbera, Roberto; Barile, Francesco; Barnafoldi, Gergely Gabor; Barnby, Lee Stuart; Barret, Valerie; Bartke, Jerzy Gustaw; Basile, Maurizio; Bastid, Nicole; Basu, Sumit; Bathen, Bastian; Batigne, Guillaume; Batyunya, Boris; Baumann, Christoph Heinrich; Bearden, Ian Gardner; Beck, Hans; Behera, Nirbhay Kumar; Belikov, Iouri; Bellini, Francesca; Bellwied, Rene; Belmont-Moreno, Ernesto; Bencedi, Gyula; Beole, Stefania; Berceanu, Ionela; Bercuci, Alexandru; Berdnikov, Yaroslav; Berenyi, Daniel; Bergognon, Anais Annick Erica; Berzano, Dario; Betev, Latchezar; Bhasin, Anju; Bhati, Ashok Kumar; Bhom, Jihyun; Bianchi, Livio; Bianchi, Nicola; Bianchin, Chiara; Bielcik, Jaroslav; Bielcikova, Jana; Bilandzic, Ante; Bjelogrlic, Sandro; Blanco, F; Blanco, Francesco; Blau, Dmitry; Blume, Christoph; Boccioli, Marco; Bock, Nicolas; Boettger, Stefan; Bogdanov, Alexey; Boggild, Hans; Bogolyubsky, Mikhail; Boldizsar, Laszlo; Bombara, Marek; Book, Julian; Borel, Herve; Borissov, Alexander; Bose, Suvendu Nath; Bossu, Francesco; Botje, Michiel; Botta, Elena; Boyer, Bruno Alexandre; Braidot, Ermes; Braun-Munzinger, Peter; Bregant, Marco; Breitner, Timo Gunther; Browning, Tyler Allen; Broz, Michal; Brun, Rene; Bruna, Elena; Bruno, Giuseppe Eugenio; Budnikov, Dmitry; Buesching, Henner; Bufalino, Stefania; Busch, Oliver; Buthelezi, Edith Zinhle; Caballero Orduna, Diego; Caffarri, Davide; Cai, Xu; Caines, Helen Louise; Calvo Villar, Ernesto; Camerini, Paolo; Canoa Roman, Veronica; Cara Romeo, Giovanni; Carena, Wisla; Carena, Francesco; Carlin Filho, Nelson; Carminati, Federico; Casanova Diaz, Amaya Ofelia; Castillo Castellanos, Javier Ernesto; Castillo Hernandez, Juan Francisco; Casula, Ester Anna Rita; Catanescu, Vasile; Cavicchioli, Costanza; Ceballos Sanchez, Cesar; Cepila, Jan; Cerello, Piergiorgio; Chang, Beomsu; Chapeland, Sylvain; Charvet, Jean-Luc Fernand; Chattopadhyay, Subhasis; Chattopadhyay, Sukalyan; Chawla, Isha; Cherney, Michael Gerard; Cheshkov, Cvetan; Cheynis, Brigitte; Chibante Barroso, Vasco Miguel; Chinellato, David; Chochula, Peter; Chojnacki, Marek; Choudhury, Subikash; Christakoglou, Panagiotis; Christensen, Christian Holm; Christiansen, Peter; Chujo, Tatsuya; Chung, Suh-Urk; Cicalo, Corrado; Cifarelli, Luisa; Cindolo, Federico; Cleymans, Jean Willy Andre; Coccetti, Fabrizio; Colamaria, Fabio; Colella, Domenico; Conesa Balbastre, Gustavo; Conesa del Valle, Zaida; Contin, Giacomo; Contreras, Jesus Guillermo; Cormier, Thomas Michael; Corrales Morales, Yasser; Cortese, Pietro; Cortes Maldonado, Ismael; Cosentino, Mauro Rogerio; Costa, Filippo; Cotallo, Manuel Enrique; Crescio, Elisabetta; Crochet, Philippe; Cruz Alaniz, Emilia; Cuautle, Eleazar; Cunqueiro, Leticia; Dainese, Andrea; Dalsgaard, Hans Hjersing; Danu, Andrea; Das, Kushal; Das, Indranil; Das, Debasish; Dash, Sadhana; Dash, Ajay Kumar; De, Sudipan; de Barros, Gabriel; De Caro, Annalisa; de Cataldo, Giacinto; de Cuveland, Jan; De Falco, Alessandro; De Gruttola, Daniele; Delagrange, Hugues; Deloff, Andrzej; De Marco, Nora; Denes, Ervin; De Pasquale, Salvatore; Deppman, Airton; D'Erasmo, Ginevra; de Rooij, Raoul Stefan; Diaz Corchero, Miguel Angel; Di Bari, Domenico; Dietel, Thomas; Di Giglio, Carmelo; Di Liberto, Sergio; Di Mauro, Antonio; Di Nezza, Pasquale; Divia, Roberto; Djuvsland, Oeystein; Dobrin, Alexandru Florin; Dobrowolski, Tadeusz Antoni; Dominguez, Isabel; Donigus, Benjamin; Dordic, Olja; Driga, Olga; Dubey, Anand Kumar; Dubla, Andrea; Ducroux, Laurent; Dupieux, Pascal; Dutta Majumdar, AK; Dutta Majumdar, Mihir Ranjan; Elia, Domenico; Emschermann, David Philip; Engel, Heiko; Erazmus, Barbara; Erdal, Hege Austrheim; Espagnon, Bruno; Estienne, Magali Danielle; Esumi, Shinichi; Evans, David; Eyyubova, Gyulnara; Fabris, Daniela; Faivre, Julien; Falchieri, Davide; Fantoni, Alessandra; Fasel, Markus; Fearick, Roger Worsley; Fehlker, Dominik; Feldkamp, Linus; Felea, Daniel; Fenton-Olsen, Bo; Feofilov, Grigory; Fernandez Tellez, Arturo; Ferretti, Alessandro; Ferretti, Roberta; Festanti, Andrea; Figiel, Jan; Figueredo, Marcel; Filchagin, Sergey; Finogeev, Dmitry; Fionda, Fiorella; Fiore, Enrichetta Maria; Floris, Michele; Foertsch, Siegfried Valentin; Foka, Panagiota; Fokin, Sergey; Fragiacomo, Enrico; Francescon, Andrea; Frankenfeld, Ulrich Michael; Fuchs, Ulrich; Furget, Christophe; Fusco Girard, Mario; Gaardhoje, Jens Joergen; Gagliardi, Martino; Gago, Alberto; Gallio, Mauro; Gangadharan, Dhevan Raja; Ganoti, Paraskevi; Garabatos, Jose; Garcia-Solis, Edmundo; Garishvili, Irakli; Gerhard, Jochen; Germain, Marie; Geuna, Claudio; Gheata, Mihaela; Gheata, Andrei George; Ghidini, Bruno; Ghosh, Premomoy; Gianotti, Paola; Girard, Martin Robert; Giubellino, Paolo; Gladysz-Dziadus, Ewa; Glassel, Peter; Gomez, Ramon; Gonzalez Ferreiro, Elena; Gonzalez-Trueba, Laura Helena; Gonzalez-Zamora, Pedro; Gorbunov, Sergey; Goswami, Ankita; Gotovac, Sven; Grabski, Varlen; Graczykowski, Lukasz Kamil; Grajcarek, Robert; Grelli, Alessandro; Grigoras, Alina Gabriela; Grigoras, Costin; Grigoriev, Vladislav; Grigoryan, Ara; Grigoryan, Smbat; Grinyov, Boris; Grion, Nevio; Gros, Philippe; Grosse-Oetringhaus, Jan Fiete; Grossiord, Jean-Yves; Grosso, Raffaele; Guber, Fedor; Guernane, Rachid; Guerra Gutierrez, Cesar; Guerzoni, Barbara; Guilbaud, Maxime Rene Joseph; Gulbrandsen, Kristjan Herlache; Gunji, Taku; Gupta, Ramni; Gupta, Anik; Gutbrod, Hans; Haaland, Oystein Senneset; Hadjidakis, Cynthia Marie; Haiduc, Maria; Hamagaki, Hideki; Hamar, Gergoe; Han, Byounghee; Hanratty, Luke David; Hansen, Alexander; Harmanova, Zuzana; Harris, John William; Hartig, Matthias; Hasegan, Dumitru; Hatzifotiadou, Despoina; Hayrapetyan, Arsen; Heckel, Stefan Thomas; Heide, Markus Ansgar; Helstrup, Haavard; Herghelegiu, Andrei Ionut; Herrera Corral, Gerardo Antonio; Herrmann, Norbert; Hess, Benjamin Andreas; Hetland, Kristin Fanebust; Hicks, Bernard; Hille, Per Thomas; Hippolyte, Boris; Horaguchi, Takuma; Hori, Yasuto; Hristov, Peter Zahariev; Hrivnacova, Ivana; Huang, Meidana; Humanic, Thomas; Hwang, Dae Sung; Ichou, Raphaelle; Ilkaev, Radiy; Ilkiv, Iryna; Inaba, Motoi; Incani, Elisa; Innocenti, Pier Giorgio; Innocenti, Gian Michele; Ippolitov, Mikhail; Irfan, Muhammad; Ivan, Cristian George; Ivanov, Vladimir; Ivanov, Marian; Ivanov, Andrey; Ivanytskyi, Oleksii; Jacobs, Peter; Jang, Haeng Jin; Janik, Malgorzata Anna; Janik, Rudolf; Jayarathna, Sandun; Jena, Satyajit; Jha, Deeptanshu Manu; Jimenez Bustamante, Raul Tonatiuh; Jirden, Lennart; Jones, Peter Graham; Jung, Hyung Taik; Jusko, Anton; Kaidalov, Alexei; Kakoyan, Vanik; Kalcher, Sebastian; Kalinak, Peter; Kalliokoski, Tuomo Esa Aukusti; Kalweit, Alexander Philipp; Kang, Ju Hwan; Kaplin, Vladimir; Karasu Uysal, Ayben; Karavichev, Oleg; Karavicheva, Tatiana; Karpechev, Evgeny; Kazantsev, Andrey; Kebschull, Udo Wolfgang; Keidel, Ralf; Khan, Shuaib Ahmad; Khan, Palash; Khan, Mohisin Mohammed; Khanzadeev, Alexei; Kharlov, Yury; Kileng, Bjarte; Kim, Minwoo; Kim, Se Yong; Kim, Dong Jo; Kim, Do Won; Kim, Jonghyun; Kim, Jin Sook; Kim, Taesoo; Kim, Mimae; Kim, Beomkyu; Kirsch, Stefan; Kisel, Ivan; Kiselev, Sergey; Kisiel, Adam Ryszard; Klay, Jennifer Lynn; Klein, Jochen; Klein-Bosing, Christian; Kliemant, Michael; Kluge, Alexander; Knichel, Michael Linus; Knospe, Anders Garritt; Koch, Kathrin; Kohler, Markus; Kollegger, Thorsten; Kolojvari, Anatoly; Kondratiev, Valery; Kondratyeva, Natalia; Konevskih, Artem; Kour, Ravjeet; Kowalski, Marek; Kox, Serge; Koyithatta Meethaleveedu, Greeshma; Kral, Jiri; Kralik, Ivan; Kramer, Frederick; Kraus, Ingrid Christine; Kravcakova, Adela; Krawutschke, Tobias; Krelina, Michal; Kretz, Matthias; Krivda, Marian; Krizek, Filip; Krus, Miroslav; Kryshen, Evgeny; Krzewicki, Mikolaj; Kucheriaev, Yury; Kugathasan, Thanushan; Kuhn, Christian Claude; Kuijer, Paul; Kulakov, Igor; Kumar, Jitendra; Kurashvili, Podist; Kurepin, A; Kurepin, AB; Kuryakin, Alexey; Kushpil, Vasily; Kushpil, Svetlana; Kvaerno, Henning; Kweon, Min Jung; Kwon, Youngil; Ladron de Guevara, Pedro; Lakomov, Igor; Langoy, Rune; La Pointe, Sarah Louise; Lara, Camilo Ernesto; Lardeux, Antoine Xavier; La Rocca, Paola; Lea, Ramona; Le Bornec, Yves; Lechman, Mateusz; Lee, Ki Sang; Lee, Sung Chul; Lee, Graham Richard; Lefevre, Frederic; Lehnert, Joerg Walter; Lenhardt, Matthieu Laurent; Lenti, Vito; Leon, Hermes; Leoncino, Marco; Leon Monzon, Ildefonso; Leon Vargas, Hermes; Levai, Peter; Lien, Jorgen; Lietava, Roman; Lindal, Svein; Lindenstruth, Volker; Lippmann, Christian; Lisa, Michael Annan; Liu, Lijiao; Loggins, Vera; Loginov, Vitaly; Lohn, Stefan Bernhard; Lohner, Daniel; Loizides, Constantinos; Loo, Kai Krister; Lopez, Xavier Bernard; Lopez Torres, Ernesto; Lovhoiden, Gunnar; Lu, Xianguo; Luettig, Philipp; Lunardon, Marcello; Luo, Jiebin; Luparello, Grazia; Luquin, Lionel; Luzzi, Cinzia; Ma, Ke; Ma, Rongrong; Madagodahettige-Don, Dilan Minthaka; Maevskaya, Alla; Mager, Magnus; Mahapatra, Durga Prasad; Maire, Antonin; Malaev, Mikhail; Maldonado Cervantes, Ivonne Alicia; Malinina, Ludmila; Mal'Kevich, Dmitry; Malzacher, Peter; Mamonov, Alexander; Mangotra, Lalit Kumar; Manko, Vladislav; Manso, Franck; Manzari, Vito; Mao, Yaxian; Marchisone, Massimiliano; Mares, Jiri; Margagliotti, Giacomo Vito; Margotti, Anselmo; Marin, Ana Maria; Marin Tobon, Cesar Augusto; Markert, Christina; Marquard, Marco; Martashvili, Irakli; Martinengo, Paolo; Martinez, Mario Ivan; Martinez Davalos, Arnulfo; Martinez Garcia, Gines; Martynov, Yevgen; Mas, Alexis Jean-Michel; Masciocchi, Silvia; Masera, Massimo; Masoni, Alberto; Massacrier, Laure Marie; Mastroserio, Annalisa; Matthews, Zoe Louise; Matyja, Adam Tomasz; Mayer, Christoph; Mazer, Joel; Mazzoni, Alessandra Maria; Meddi, Franco; Menchaca-Rocha, Arturo Alejandro; Mercado Perez, Jorge; Meres, Michal; Miake, Yasuo; Milano, Leonardo; Milosevic, Jovan; Mischke, Andre; Mishra, Aditya Nath; Miskowiec, Dariusz; Mitu, Ciprian Mihai; Mlynarz, Jocelyn; Mohanty, Bedangadas; Molnar, Levente; Montano Zetina, Luis Manuel; Monteno, Marco; Montes, Esther; Moon, Taebong; Morando, Maurizio; Moreira De Godoy, Denise Aparecida; Moretto, Sandra; Morsch, Andreas; Muccifora, Valeria; Mudnic, Eugen; Muhuri, Sanjib; Mukherjee, Maitreyee; Muller, Hans; Munhoz, Marcelo; Musa, Luciano; Musso, Alfredo; Nandi, Basanta Kumar; Nania, Rosario; Nappi, Eugenio; Nattrass, Christine; Navin, Sparsh; Nayak, Tapan Kumar; Nazarenko, Sergey; Nedosekin, Alexander; Nicassio, Maria; Niculescu, Mihai; Nielsen, Borge Svane; Niida, Takafumi; Nikolaev, Sergey; Nikolic, Vedran; Nikulin, Vladimir; Nikulin, Sergey; Nilsen, Bjorn Steven; Nilsson, Mads Stormo; Noferini, Francesco; Nomokonov, Petr; Nooren, Gerardus; Novitzky, Norbert; Nyanin, Alexandre; Nyatha, Anitha; Nygaard, Casper; Nystrand, Joakim Ingemar; Ochirov, Alexander; Oeschler, Helmut Oskar; Oh, Sun Kun; Oh, Saehanseul; Oleniacz, Janusz; Oppedisano, Chiara; Ortiz Velasquez, Antonio; Ortona, Giacomo; Oskarsson, Anders Nils Erik; Ostrowski, Piotr Krystian; Otwinowski, Jacek Tomasz; Oyama, Ken; Ozawa, Kyoichiro; Pachmayer, Yvonne Chiara; Pachr, Milos; Padilla, Fatima; Pagano, Paola; Paic, Guy; Painke, Florian; Pajares, Carlos; Pal, Susanta Kumar; Palaha, Arvinder Singh; Palmeri, Armando; Papikyan, Vardanush; Pappalardo, Giuseppe; Park, Woo Jin; Passfeld, Annika; Pastircak, Blahoslav; Patalakha, Dmitri Ivanovich; Paticchio, Vincenzo; Pavlinov, Alexei; Pawlak, Tomasz Jan; Peitzmann, Thomas; Pereira Da Costa, Hugo Denis Antonio; Pereira De Oliveira Filho, Elienos; Peresunko, Dmitri; Perez Lara, Carlos Eugenio; Perez Lezama, Edgar; Perini, Diego; Perrino, Davide; Peryt, Wiktor Stanislaw; Pesci, Alessandro; Peskov, Vladimir; Pestov, Yury; Petracek, Vojtech; Petran, Michal; Petris, Mariana; Petrov, Plamen Rumenov; Petrovici, Mihai; Petta, Catia; Piano, Stefano; Piccotti, Anna; Pikna, Miroslav; Pillot, Philippe; Pinazza, Ombretta; Pinsky, Lawrence; Pitz, Nora; Piyarathna, Danthasinghe; Planinic, Mirko; Ploskon, Mateusz Andrzej; Pluta, Jan Marian; Pocheptsov, Timur; Pochybova, Sona; Podesta Lerma, Pedro Luis Manuel; Poghosyan, Martin; Polak, Karel; Polichtchouk, Boris; Pop, Amalia; Porteboeuf-Houssais, Sarah; Pospisil, Vladimir; Potukuchi, Baba; Prasad, Sidharth Kumar; Preghenella, Roberto; Prino, Francesco; Pruneau, Claude Andre; Pshenichnov, Igor; Puddu, Giovanna; Pulvirenti, Alberto; Punin, Valery; Putis, Marian; Putschke, Jorn Henning; Quercigh, Emanuele; Qvigstad, Henrik; Rachevski, Alexandre; Rademakers, Alphonse; Raiha, Tomi Samuli; Rak, Jan; Rakotozafindrabe, Andry Malala; Ramello, Luciano; Ramirez Reyes, Abdiel; Raniwala, Rashmi; Raniwala, Sudhir; Rasanen, Sami Sakari; Rascanu, Bogdan Theodor; Rathee, Deepika; Read, Kenneth Francis; Real, Jean-Sebastien; Redlich, Krzysztof; Rehman, Attiq Ur; Reichelt, Patrick; Reicher, Martijn; Renfordt, Rainer Arno Ernst; Reolon, Anna Rita; Reshetin, Andrey; Rettig, Felix Vincenz; Revol, Jean-Pierre; Reygers, Klaus Johannes; Riccati, Lodovico; Ricci, Renato Angelo; Richert, Tuva; Richter, Matthias Rudolph; Riedler, Petra; Riegler, Werner; Riggi, Francesco; Rodrigues Fernandes Rabacal, Bartolomeu; Rodriguez Cahuantzi, Mario; Rodriguez Manso, Alis; Roed, Ketil; Rohr, David; Rohrich, Dieter; Romita, Rosa; Ronchetti, Federico; Rosnet, Philippe; Rossegger, Stefan; Rossi, Andrea; Roy, Christelle Sophie; Roy, Pradip Kumar; Rubio Montero, Antonio Juan; Rui, Rinaldo; Russo, Riccardo; Ryabinkin, Evgeny; Rybicki, Andrzej; Sadovsky, Sergey; Safarik, Karel; Sahoo, Raghunath; Sahu, Pradip Kumar; Saini, Jogender; Sakaguchi, Hiroaki; Sakai, Shingo; Sakata, Dosatsu; Salgado, Carlos Albert; Salzwedel, Jai; Sambyal, Sanjeev Singh; Samsonov, Vladimir; Sanchez Castro, Xitzel; Sandor, Ladislav; Sandoval, Andres; Sano, Masato; Sano, Satoshi; Santo, Rainer; Santoro, Romualdo; Sarkamo, Juho Jaako; Scapparone, Eugenio; Scarlassara, Fernando; Scharenberg, Rolf Paul; Schiaua, Claudiu Cornel; Schicker, Rainer Martin; Schmidt, Hans Rudolf; Schmidt, Christian Joachim; Schreiner, Steffen; Schuchmann, Simone; Schukraft, Jurgen; Schutz, Yves Roland; Schwarz, Kilian Eberhard; Schweda, Kai Oliver; Scioli, Gilda; Scomparin, Enrico; Scott, Rebecca; Segato, Gianfranco; Selioujenkov, Ilya; Senyukov, Serhiy; Seo, Jeewon; Serci, Sergio; Serradilla, Eulogio; Sevcenco, Adrian; Shabetai, Alexandre; Shabratova, Galina; Shahoyan, Ruben; Sharma, Satish; Sharma, Natasha; Sharma, Rohini; Shigaki, Kenta; Shimomura, Maya; Shtejer, Katherin; Sibiriak, Yury; Siciliano, Melinda; Sicking, Eva; Siddhanta, Sabyasachi; Siemiarczuk, Teodor; Silvermyr, David Olle Rickard; Silvestre, Catherine; Simatovic, Goran; Simonetti, Giuseppe; Singaraju, Rama Narayana; Singh, Ranbir; Singha, Subhash; Singhal, Vikas; Sinha, Bikash; Sinha, Tinku; Sitar, Branislav; Sitta, Mario; Skaali, Bernhard; Skjerdal, Kyrre; Smakal, Radek; Smirnov, Nikolai; Snellings, Raimond; Sogaard, Carsten; Soltz, Ron Ariel; Son, Hyungsuk; Song, Myunggeun; Song, Jihye; Soos, Csaba; Soramel, Francesca; Sputowska, Iwona; Spyropoulou-Stassinaki, Martha; Srivastava, Brijesh Kumar; Stachel, Johanna; Stan, Ionel; Stan, Ionel; Stefanek, Grzegorz; Steinpreis, Matthew; Stenlund, Evert Anders; Steyn, Gideon Francois; Stiller, Johannes Hendrik; Stocco, Diego; Stolpovskiy, Mikhail; Strmen, Peter; Suaide, Alexandre Alarcon do Passo; Subieta Vasquez, Martin Alfonso; Sugitate, Toru; Suire, Christophe Pierre; Sultanov, Rishat; Sumbera, Michal; Susa, Tatjana; Symons, Timothy; Szanto de Toledo, Alejandro; Szarka, Imrich; Szczepankiewicz, Adam; Szostak, Artur Krzysztof; Szymanski, Maciej; Takahashi, Jun; Tapia Takaki, Daniel Jesus; Tauro, Arturo; Tejeda Munoz, Guillermo; Telesca, Adriana; Terrevoli, Cristina; Thader, Jochen Mathias; Thomas, Deepa; Tieulent, Raphael Noel; Timmins, Anthony; Tlusty, David; Toia, Alberica; Torii, Hisayuki; Toscano, Luca; Trubnikov, Victor; Truesdale, David Christopher; Trzaska, Wladyslaw Henryk; Tsuji, Tomoya; Tumkin, Alexandr; Turrisi, Rosario; Tveter, Trine Spedstad; Ulery, Jason Glyndwr; Ullaland, Kjetil; Ulrich, Jochen; Uras, Antonio; Urban, Jozef; Urciuoli, Guido Marie; Usai, Gianluca; Vajzer, Michal; Vala, Martin; Valencia Palomo, Lizardo; Vallero, Sara; Vande Vyvre, Pierre; van Leeuwen, Marco; Vannucci, Luigi; Vargas, Aurora Diozcora; Varma, Raghava; Vasileiou, Maria; Vasiliev, Andrey; Vechernin, Vladimir; Veldhoen, Misha; Venaruzzo, Massimo; Vercellin, Ermanno; Vergara, Sergio; Vernet, Renaud; Verweij, Marta; Vickovic, Linda; Viesti, Giuseppe; Vilakazi, Zabulon; Villalobos Baillie, Orlando; Vinogradov, Yury; Vinogradov, Leonid; Vinogradov, Alexander; Virgili, Tiziano; Viyogi, Yogendra; Vodopianov, Alexander; Voloshin, Kirill; Voloshin, Sergey; Volpe, Giacomo; von Haller, Barthelemy; Vranic, Danilo; vrebekk, Gaute; Vrlakova, Janka; Vulpescu, Bogdan; Vyushin, Alexey; Wagner, Boris; Wagner, Vladimir; Wan, Renzhuo; Wang, Mengliang; Wang, Dong; Wang, Yifei; Wang, Yaping; Watanabe, Kengo; Weber, Michael; Wessels, Johannes; Westerhoff, Uwe; Wiechula, Jens; Wikne, Jon; Wilde, Martin Rudolf; Wilk, Alexander; Wilk, Grzegorz Andrzej; Williams, Crispin; Windelband, Bernd Stefan; Xaplanteris Karampatsos, Leonidas; Yaldo, Chris G; Yamaguchi, Yorito; Yang, Shiming; Yang, Hongyan; Yasnopolsky, Stanislav; Yi, JunGyu; Yin, Zhongbao; Yoo, In-Kwon; Yoon, Jongik; Yu, Weilin; Yuan, Xianbao; Yushmanov, Igor; Zaccolo, Valentina; Zach, Cenek; Zampolli, Chiara; Zaporozhets, Sergey; Zarochentsev, Andrey; Zavada, Petr; Zaviyalov, Nikolai; Zbroszczyk, Hanna Paulina; Zelnicek, Pierre; Zgura, Sorin Ion; Zhalov, Mikhail; Zhang, Xiaoming; Zhang, Haitao; Zhou, You; Zhou, Fengchu; Zhou, Daicui; Zhu, Jianlin; Zhu, Jianhui; Zhu, Xiangrong; Zichichi, Antonino; Zimmermann, Alice; Zinovjev, Gennady; Zoccarato, Yannick Denis; Zynovyev, Mykhaylo; Zyzak, Maksym

    2013-01-01

    Measurements of cross sections of inelastic and diffractive processes in proton--proton collisions at LHC energies were carried out with the ALICE detector. The fractions of diffractive processes in inelastic collisions were determined from a study of gaps in charged particle pseudorapidity distributions: for single diffraction (diffractive mass $M_X 3$) $\\sigma_{\\rm DD}/\\sigma_{\\rm INEL} = 0.11 \\pm 0.03, 0.12 \\pm 0.05$, and $0.12^{+0.05}_{-0.04}$, respectively at $\\sqrt{s} = 0.9, 2.76$, and 7 TeV. To measure the inelastic cross section, beam properties were determined with van der Meer scans, and, using a simulation of diffraction adjusted to data, the following values were obtained: $\\sigma_{\\rm INEL} = 62.8^{+2.4}_{-4.0} (model) \\pm 1.2 (lumi)$ mb at $\\sqrt{s} =$ 2.76 TeV and $73.2^{+2.0}_{-4.6} (model) \\pm 2.6 (lumi)$ mb at $\\sqrt{s}$ = 7 TeV. The single- and double-diffractive cross sections were calculated combining relative rates of diffraction with inelastic cross sections. The results are compared t...

  6. Two-proton transfer reactions on even Ni and Zn isotopes

    International Nuclear Information System (INIS)

    Boucenna, A.; Kraus, L.; Linck, I.; Tsan Ung Chan

    1988-01-01

    Two-proton transfer reactions induced by 112 MeV 12 C ions on even Ni and Zn isotopes are found to be less selective than the analogous two-neutron transfer reactions induced on the same targets in a similar incident energy range. The additional collective aspects observed in the proton transfer are examined in view of a semiphenomenological model of two quasi-particles coupled to a triaxial asymmetric rotor. Tentative spin and parity assignments emerge from this comparison, from crude shell model calculations and from systematic trends

  7. Momentum Transfer and Viscosity from Proton-Hydrogen Collisions Relevant to Shocks and Other Astrophysical Environments

    International Nuclear Information System (INIS)

    Schultz, David Robert; Krstic, Predrag S.; Lee, Teck G.; Raymond, J.C.

    2008-01-01

    The momentum transfer and viscosity cross sections for proton-hydrogen collisions are computed in the velocity range of ∼200-20,000 km s -1 relevant to a wide range of astrophysical environments such as SNR shocks, the solar wind, winds within young stellar objects or accretion disks, and the interstellar protons interacting with the heliosphere. A variety of theoretical approaches are used to arrive at a best estimate of these cross sections in this velocity range that smoothly connect with very accurate results previously computed for lower velocities. Contributions to the momentum transfer and viscosity cross sections from both elastic scattering and charge transfer are included

  8. Heat transfer modeling of double-side arc welding

    International Nuclear Information System (INIS)

    Sun Junsheng; Wu Chuansong

    2002-01-01

    If a plasma arc and a TIG arc are connected in serial and with the plasma arc placed on the obverse side and the TIG arc on the opposite side of the workpiece, a special double-side arc welding (DSAW) system will be formed, in which the PAW current is forced to flow through the keyhole along the thickness direction so as to compensate the energy consumed for melting the workpiece and improve the penetration capacity of the PAW arc. By considering the mechanics factors which influence the DSAW pool geometric shape, the control equations of the pool surface deformation are derived, and the mathematics mode for DSAW heat transfer is established by using boundary-fitted non-orthogonal coordinate systems. With this model, the difference between DSAW and PAW heat transfer is analyzed and the reason for the increase of DSAW penetration is explained from the point of heat transfer. The welding process experiments show that calculated results are in good agreement with measured ones

  9. Charge transfer and ionization occurring in proton- and helium ion-atom collisions

    International Nuclear Information System (INIS)

    DuBois, R.D.

    1985-12-01

    Two examples are presented where specific channels have been identified that are responsible for single and double target ionization via direct coulomb ionization or charge transfer processes. Using ratios of absolute cross sections that have been measured for these processes it was shown that an independent electron model should be appropriate for calculating direct double target ionization but generally appears to be inadequate in calculating charge transfer plus ionization and double charge transfer cross sections. At present such detailed information can be obtained only in limited cases. However cross sections with detailed final charge state information should provide stringent tests for present and future theoretical work. 22 refs., 2 figs

  10. The control system for the CERN proton synchrotron continuous transfer ejection

    International Nuclear Information System (INIS)

    Bloess, D.; Boucheron, J.; Flander, D.; Grier, D.; Krusche, A.; Ollenhauer, F.; Pearce, P.; Riege, H.; Schneider, G.C.

    1978-01-01

    This report describes the hardware and the software structure of a stand-alone control system for the continuous transfer ejection from the CERN Proton Synchrotron to the Super Proton Synchrotron. The process control system is built around a PDP 11/40 mini-computer interfaced to the ejection elements via CAMAC. It features automatic failure recovery and real-time process optimization. Performance, flexibility, and reliability of the system is evaluated. (Auth.)

  11. Dynamics of the single and double ionization of helium in fast proton collisions

    International Nuclear Information System (INIS)

    Doerner, R.; Schmidt-Boecking, H.

    1991-08-01

    A new experimental approach, designed to measure differential ionisation and electron capture cross sections for relativistic heavy ion beams, has been developed and was used to investigate dynamic mechanisms of Helium single and double ionisation in collisions with fast protons. Detailed insight into the dynamics of the ionisation process has been obtained. The experimental results prove, that the many-body momentum exchange between all particles involved, the projectile and target nucleus as well as the emitted electrons, has to be incorporated in order to correctly describe the ionisation collision dynamics. For the proton on Helium collision system the transverse momenta of projectile and recoil-ion were found to be of comparable magnitude only for very close collisions and large scattering angles above 1 mrad, which contribute less than 3% to the total ionisation cross section. (orig./HSI) [de

  12. Double excitation of helium by 3 MeV proton impact: experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Bordenave-Montesquieu, A.; Gleizes, A.; Moretto-Capelle, P.; Benoit-Cattin, P. (Toulouse-3 Univ., 31 (France). Centre de Physique Atomique); Andriamonje, S. (Bordeaux-1 Univ., 33 -Gradignan (France)); Martin, F. (Universidad Autonoma de Madrid (Spain). Dept. de Quimica); Salin, A. (Bordeaux-1 Univ., 33 - Talence (France))

    1992-08-14

    Doubly differential cross sections for the double excitation of helium by high velocity protons are measured and compared with the predictions of the first-order Born approximation. Preliminary experimental data for the shapes and intensities of the resonances 2s[sup 2] [sup 1]S, 2p[sup 2] [sup 1]D and 2s2p [sup 1]P have been obtained from high resolution electron spectra at 20[sup o], 90[sup o] and 150[sup o] for a proton energy of 3 MeV. Both experiment and theory show that the excitation of the [sup 1]P resonance largely exceeds the [sup 1]D and [sup 1]S ones at this collision velocity. The shape and emission yield of the [sup 1]P line is well described by theory over the whole angular range. The agreement for the other two resonances is not always satisfactory. (author).

  13. Challenges in reduction of dinitrogen by proton and electron transfer.

    Science.gov (United States)

    van der Ham, Cornelis J M; Koper, Marc T M; Hetterscheid, Dennis G H

    2014-08-07

    Ammonia is an important nutrient for the growth of plants. In industry, ammonia is produced by the energy expensive Haber-Bosch process where dihydrogen and dinitrogen form ammonia at a very high pressure and temperature. In principle one could also reduce dinitrogen upon addition of protons and electrons similar to the mechanism of ammonia production by nitrogenases. Recently, major breakthroughs have taken place in our understanding of biological fixation of dinitrogen, of molecular model systems that can reduce dinitrogen, and in the electrochemical reduction of dinitrogen at heterogeneous surfaces. Yet for efficient reduction of dinitrogen with protons and electrons major hurdles still have to be overcome. In this tutorial review we give an overview of the different catalytic systems, highlight the recent breakthroughs, pinpoint common grounds and discuss the bottlenecks and challenges in catalytic reduction of dinitrogen.

  14. Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores.

    Science.gov (United States)

    Zhou, Qiao; Du, Can; Yang, Li; Zhao, Meiyu; Dai, Yumei; Song, Peng

    2017-06-22

    The single and dual cooperated proton transfer dynamic process in the excited state of 1,5-dihydroxyanthraquinone (1,5-DHAQ) was theoretically investigated, taking solvent effects (ethanol) into account. The absorption and fluorescence spectra were simulated, and dual fluorescence exhibited, which is consistent with previous experiments. Analysis of the calculated IR and Raman vibration spectra reveals that the intramolecular hydrogen bonding interactions (O 20 -H 21 ···O 24 and O 22 -H 23 ···O 25 ) are strengthened following the excited proton transfer process. Finally, by constructing the potential energy surfaces of the ground state, first excited singlet state, and triplet state, the mechanism of the intramolecular proton transfer of 1,5-DHAQ can be revealed.

  15. Preliminary consideration of a double, 480 GeV, fast cycling proton accelerator for production of neutrino beams at Fermilab

    Energy Technology Data Exchange (ETDEWEB)

    Piekarz, Henryk; Hays, Steven; /Fermilab

    2007-03-01

    We propose to build the DSF-MR (Double Super-Ferric Main Ring), 480 GeV, fast-cycling (2 second repetition rate) two-beam proton accelerator in the Main Ring tunnel of Fermilab. This accelerator design is based on the super-ferric magnet technology developed for the VLHC, and extended recently to the proposed LER injector for the LHC and fast cycling SF-SPS at CERN. The DSF-MR accelerator system will constitute the final stage of the proton source enabling production of two neutrino beams separated by 2 second time period. These beams will be sent alternately to two detectors located at {approx} 3000 km and {approx} 7500 km away from Fermilab. It is expected that combination of the results from these experiments will offer more than 3 order of magnitudes increased sensitivity for detection and measurement of neutrino oscillations with respect to expectations in any current experiment, and thus may truly enable opening the window into the physics beyond the Standard Model. We examine potential sites for the long baseline neutrino detectors accepting beams from Fermilab. The current injection system consisting of 400 MeV Linac, 8 GeV Booster and the Main Injector can be used to accelerate protons to 45 GeV before transferring them to the DSF-MR. The implementation of the DSF-MR will allow for an 8-fold increase in beam power on the neutrino production target. In this note we outline the proposed new arrangement of the Fermilab accelerator complex. We also briefly describe the DSF-MR magnet design and its power supply, and discuss necessary upgrade of the Tevatron RF system for the use with the DSF-MR accelerator. Finally, we outline the required R&D, cost estimate and possible timeline for the implementation of the DSF-MR accelerator.

  16. Control of laser absorbing efficiency and proton quality by a specific double target

    Czech Academy of Sciences Publication Activity Database

    Yu, Q.; Gu, Yanjun; Li, X.F.; Qu, J.F.; Kong, Q.; Kawata, S.

    2016-01-01

    Roč. 18, č. 8 (2016), 1-9, č. článku 083024. ISSN 1367-2630 R&D Projects: GA MŠk LQ1606; GA MŠk EF15_008/0000162 Grant - others:ELI Beamlines(XE) CZ.02.1.01/0.0/0.0/15_008/0000162 Institutional support: RVO:68378271 Keywords : improved proton beam quality * increased laser absorption efficiency * specific double-layer target Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.786, year: 2016

  17. The investigation of deuteron production double differential cross section induced by 392 MeV protons

    International Nuclear Information System (INIS)

    Kin, Tadahiro; Nakano, Masahiro; Imamura, Minoru

    2006-01-01

    We have investigated the deuteron productions from 392 MeV proton induced reaction for target nuclei of 12 C, 27 Al, 93 Nb. Deuteron production double differential cross sections were determined over a broad energy range and scattered angles from 20 to 105 degrees in laboratory system. Those spectra were compared with two theoretical models; Quantum Molecular Dynamics model and Intranuclear Cascade model. We developed the code of Intra Nuclear Cascade model and we've got good results to reproduce the experimental data. (author)

  18. Proton transfer reaction time-of-flight mass spectrometry advancement in detection of hazardous substances

    International Nuclear Information System (INIS)

    Agarwal, B.

    2012-01-01

    Proton Transfer Reaction Mass Spectrometry (PTR-MS) is a mass spectrometric technique based on chemical ionization, which provides very rapid measurements (within seconds) of volatile organic compounds in air, usually without special sample preparation, and with a very low detection limit. The detection and study of product ion patterns of threat agents such as explosives and drugs and some major environmental pollutants (isocyanates and polychlorinated biphenyls (PCBs)) is explored in detail here using PTR-MS, specifically Proton Transfer Reaction Time-of-Flight Mass Spectrometry (PTR-TOF-MS). The proton transfer reaction (PTR) principle works on the detection of the compound in the vapor phase. For some compounds, which have extremely low vapor pressures, both sample and inlet line heating were needed. Generally, the protonated parent molecule (MH+) is found to be the dominant product ion, which therefore provides us with a higher level of confidence in the assignment of a trace compound. However, for several compounds, dissociative proton transfer can occur at various degrees resulting in other product ions. Analysis of other compounds, such as the presence of taggants and impurities were carried out, and in certain compounds unusual E/N anomalies were discovered (E/N is an instrumental set of parameters, where E is the electric field strength and N is the number density). Head space measurements above four different drinks (plain water, tea, red wine and white wine) spiked with four different 'date rape' drugs were also conducted. (author)

  19. Dynamics of excited-state intramolecular proton transfer reactions in piroxicam. Role of triplet states

    Science.gov (United States)

    Cho, Dae Won; Kim, Yong Hee; Yoon, Minjoong; Jeoung, Sae Chae; Kim, Dongho

    1994-08-01

    The picosecond time-resolved fluorescence and transient absorption behavior of piroxicam at room temperature are reported. The keto tautomer in the excited singlet state ( 1K*) formed via the fast intramolecular proton transfer (≈ 20 ps) is observed. The short-lived (7.5 ns) triplet state of keto tauomer ( 3K*) is generated from 1K * in toluene whereas it is hardly observed in ethanol. Consequently, rapid reverse proton transfer takes place from 3K * to the enol triplet state ( 3E *.

  20. Analysis of trace gases at ppb levels by proton transfer reaction mass spectrometry (PTR-MS)

    International Nuclear Information System (INIS)

    Lindinger, W.; Hansel, A.

    1996-01-01

    A proton transfer reaction mass spectrometry (PTR-MS) system has been developed which allows for on-line measurements of trace gas components with concentrations as low as 1 ppb. The method is based on reactions of H 3 O + ions, which perform non-dissociative proton transfer to most of the common organic trace constituents but do not react with any of the components present in clean air. Examples of medical information obtained by means of breath analysis, of environmental trace analysis, and examples in the field of food chemistry demonstrate the wide applicability of the method. (Authors)

  1. An abnormally slow proton transfer reaction in a simple HBO derivative due to ultrafast intramolecular-charge transfer events.

    Science.gov (United States)

    Alarcos, Noemí; Gutierrez, Mario; Liras, Marta; Sánchez, Félix; Douhal, Abderrazzak

    2015-07-07

    We report on the steady-state, picosecond and femtosecond time-resolved studies of a charge and proton transfer dye 6-amino-2-(2'-hydroxyphenyl)benzoxazole (6A-HBO) and its methylated derivative 6-amino-2-(2'-methoxyphenyl)benzoxazole (6A-MBO), in different solvents. With femtosecond resolution and comparison with the photobehaviour of 6A-MBO, we demonstrate for 6A-HBO in solution, the photoproduction of an intramolecular charge-transfer (ICT) process at S1 taking place in ∼140 fs or shorter, followed by solvent relaxation in the charge transferred species. The generated structure (syn-enol charge transfer conformer) experiences an excited-state intramolecular proton-transfer (ESIPT) reaction to produce a keto-type tautomer. This subsequent proton motion occurs in 1.2 ps (n-heptane), 14 ps (DCM) and 35 ps (MeOH). In MeOH, it is assisted by the solvent molecules and occurs through tunneling for which we got a large kinetic isotope effect (KIE) of about 13. For the 6A-DBO (deuterated sample in CD3OD) the global proton-transfer reaction takes place in 200 ps, showing a remarkable slow KIE regime. The slow ESIPT reaction in DCM (14 ps), not through tunnelling as it is not sensitive to OH/OD exchange, has however to overcome an energy barrier using intramolecular as well as solvent coordinates. The rich ESIPT dynamics of 6A-HBO in the used solutions is governed by an ICT reaction, triggered by the amino group, and it is solvent dependent. Thus, the charge injection to a 6A-HBO molecular frame makes the ICT species more stable, and the phenol group less acidic, slowing down the subsequent ESIPT reaction. Our findings bring new insights into the coupling between ICT and ESIPT reactions on the potential-energy surfaces of several barriers.

  2. Electrostatic models of electron-driven proton transfer across a lipid membrane

    International Nuclear Information System (INIS)

    Smirnov, Anatoly Yu; Nori, Franco; Mourokh, Lev G

    2011-01-01

    We present two models for electron-driven uphill proton transport across lipid membranes, with the electron energy converted to the proton gradient via the electrostatic interaction. In the first model, associated with the cytochrome c oxidase complex in the inner mitochondria membranes, the electrostatic coupling to the site occupied by an electron lowers the energy level of the proton-binding site, making proton transfer possible. In the second model, roughly describing the redox loop in a nitrate respiration of E. coli bacteria, an electron displaces a proton from the negative side of the membrane to a shuttle, which subsequently diffuses across the membrane and unloads the proton to its positive side. We show that both models can be described by the same approach, which can be significantly simplified if the system is separated into several clusters, with strong Coulomb interaction inside each cluster and weak transfer couplings between them. We derive and solve the equations of motion for the electron and proton creation/annihilation operators, taking into account the appropriate Coulomb terms, tunnel couplings, and the interaction with the environment. For the second model, these equations of motion are solved jointly with a Langevin-type equation for the shuttle position. We obtain expressions for the electron and proton currents and determine their dependence on the electron and proton voltage build-ups, on-site charging energies, reorganization energies, temperature, and other system parameters. We show that the quantum yield in our models can be up to 100% and the power-conversion efficiency can reach 35%.

  3. Electrostatic models of electron-driven proton transfer across a lipid membrane

    Energy Technology Data Exchange (ETDEWEB)

    Smirnov, Anatoly Yu; Nori, Franco [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Mourokh, Lev G [Department of Physics, Queens College, The City University of New York, Flushing, NY 11367 (United States)

    2011-06-15

    We present two models for electron-driven uphill proton transport across lipid membranes, with the electron energy converted to the proton gradient via the electrostatic interaction. In the first model, associated with the cytochrome c oxidase complex in the inner mitochondria membranes, the electrostatic coupling to the site occupied by an electron lowers the energy level of the proton-binding site, making proton transfer possible. In the second model, roughly describing the redox loop in a nitrate respiration of E. coli bacteria, an electron displaces a proton from the negative side of the membrane to a shuttle, which subsequently diffuses across the membrane and unloads the proton to its positive side. We show that both models can be described by the same approach, which can be significantly simplified if the system is separated into several clusters, with strong Coulomb interaction inside each cluster and weak transfer couplings between them. We derive and solve the equations of motion for the electron and proton creation/annihilation operators, taking into account the appropriate Coulomb terms, tunnel couplings, and the interaction with the environment. For the second model, these equations of motion are solved jointly with a Langevin-type equation for the shuttle position. We obtain expressions for the electron and proton currents and determine their dependence on the electron and proton voltage build-ups, on-site charging energies, reorganization energies, temperature, and other system parameters. We show that the quantum yield in our models can be up to 100% and the power-conversion efficiency can reach 35%.

  4. Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

    International Nuclear Information System (INIS)

    Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

    2015-01-01

    Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), 1 H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1 H– 1 H homonuclear dipolar couplings and narrow 1 H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1 H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1 H– 1 H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical

  5. Double and single ionization of He and H2 by slow protons and antiprotons

    International Nuclear Information System (INIS)

    Kimura, Mineo

    1994-01-01

    Double and single ionization of He and H 2 by proton (p) and antiproton (bar p)impact in the energy region below 50 keV was studied theoretically by using the semiclassical molecular picture. As the energy decreased, the ratio of the double- to the single-ionization cross section increased for impact and decreased for p impact for both He and H 2 . These trends are consistent with recent measurements for He. Ionization mechanisms differ distinctly for p impact and bar p impact. For p impact, the dominant mechanism for double ionization at the lower energies is sequential ladder climbing by the two electrons through various excited channels and finally into the continuum. For bar p impact, in contrast, the approaching negative charge distorts both the He and H 2 electron clouds toward the other side of the nucleus and decreases the electron binding energies. These effects enhance electron-electron interactions, increasing double ionization. For the H 2 , an effect of molecular orientation is an additional complication in determining the dynamics

  6. Business is not just war. Transferring the principle of double effect ...

    African Journals Online (AJOL)

    In this article the validity of transferring the Principle of Double Effect from the just war tradition to the domain of business is critically reviewed. If a case can be built for sufficient analogies between war and business, the principle of double effect can legitimately be transferred from war to business. If, on the other hand it can ...

  7. Status of the proton and electron transfer lines for the AWAKE Experiment at CERN

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, J.S., E-mail: janet.schmidt@cern.ch [CERN, Geneva (Switzerland); Bauche, J. [CERN, Geneva (Switzerland); Biskup, B. [CERN, Geneva (Switzerland); Czech Technical University, Prague (Czech Republic); Bracco, C.; Doebert, S.; Goddard, B.; Gschwendtner, E.; Jensen, L.K.; Jones, O.R.; Mazzoni, S.; Meddahi, M.; Pepitone, K.; Petrenko, A.; Velotti, F.M.; Vorozhtsov, A. [CERN, Geneva (Switzerland)

    2016-09-01

    The AWAKE project at CERN is planned to study proton driven plasma wakefield acceleration with an externally injected electron beam. Therefore two transfer lines are being designed in order to provide the proton beam from the SPS and the electron beam from an RF gun to the plasma cell. The commissioning of the proton line will take place in 2016 for the first phase of the experiment, which is focused on the self-modulation of a 12 cm long proton bunch in the plasma. The electron line will be added for the second phase of AWAKE in 2017, when the wakefield will be probed with an electron beam of 10–20 MeV/c. The challenge for these transfer lines lies in the parallel operation of the proton, electron and laser beam used to ionize the plasma and seed the self-modulation. These beams, of different characteristics, need to be synchronized and positioned for optimized injection conditions into the wakefield. This task requires great flexibility in the transfer line optics. The status of these designs will be presented in this paper.

  8. Proton-proton elastic scattering at 50 GeV/c incident momentum in the momentum transfer range 0.82

    International Nuclear Information System (INIS)

    Baglin, C.; Guillaud, J.P.; Poulet, M.; Myrheim, J.; Asa'd, Z.; Coupland, M.; Davis, D.G.; Duff, B.G.; Fearnley, T.; Heymann, F.F.; Imrie, D.C.; Lush, G.J.; Phillips, M.; Brom, J.M.; Kenyon Gjerpe, I.; Buran, T.; Buzzo, A.; Ferroni, S.; Gracco, V.; Kirsebom, K.; Macri, M.; Santroni, A.; Skjevling, G.; Soerensen, S.O.

    1983-01-01

    A measurement of the proton-proton elastic differential cross section at 50 GeV/c incident momentum in the momentum transfer range 0.8 2 is presented. The data are compared to pp data at lower and higher energies, and to some model predictions. (orig.)

  9. Theoretical study of the mechanism of proton transfer in tautomeric ...

    Indian Academy of Sciences (India)

    Unknown

    transferred is forced to come close to the positively charged carbon atom at ..... geometry of the transition state, and the charge densities on the atoms involved in the ..... One of the authors (VK) thanks the Council of Scientific and Industrial ...

  10. Optical and Electrical Characteristics of Graphene Double Layer Formed by a Double Transfer of Graphene Single Layers.

    Science.gov (United States)

    Kim, Young Jun; Bae, Gi Yoon; Chun, Sungwoo; Park, Wanjun

    2016-03-01

    We demonstrate formation of double layer graphene by means of a double transfer using two single graphene layers grown by a chemical vapor deposition method. It is observed that shiftiness and broadness in the double-resonance of Raman scattering are much weaker than those of bilayer graphene formed naturally. Transport characteristics examined from transmission line measurements and field effect transistors show the similar behavior with those of single layer graphene. It indicates that interlayer separation, in electrical view, is large enough to avoid correlation between layers for the double layer structure. It is also observed from a transistor with the double layer graphene that molecules adsorpted on two inner graphene surfaces in the double layered structure are isolated and conserved from ambient environment.

  11. Dynamics of Excited State Proton Transfer in Nitro Substituted 10-Hydroxybenzo[h]quinolines

    DEFF Research Database (Denmark)

    Marciak, H; Hristova, S.; Deneva, V

    2017-01-01

    The ground state tautomerism and excited state intramolecular proton transfer (ESIPT) of 10-hydroxybenzo[h]quinoline (HBQ) and its nitro derivatives, 7-nitrobenzo[h]quinolin-10-ol (2) and 7,9-dinitrobenzo[h]quinolin-10-ol (3), have been studied in acetonitrile using steady state as well as time d...

  12. Amide proton transfer imaging of high intensity focused ultrasound-treated tumor tissue

    NARCIS (Netherlands)

    Hectors, S.J.C.G.; Jacobs, I.; Strijkers, G.J.; Nicolay, K.

    2014-01-01

    Purpose: In this study, the suitability of amide proton transfer (APT) imaging as a biomarker for the characterization of high intensity focused ultrasound (HIFU)-treated tumor tissue was assessed. Methods: APT imaging was performed on tumor-bearing mice before (n=15), directly after (n=15) and at 3

  13. Amide Proton Transfer Imaging of High Intensity Focused Ultrasound-Treated Tumor Tissue

    NARCIS (Netherlands)

    Hectors, Stefanie J. C. G.; Jacobs, Igor; Strijkers, Gustav J.; Nicolay, Klaas

    2014-01-01

    PurposeIn this study, the suitability of amide proton transfer (APT) imaging as a biomarker for the characterization of high intensity focused ultrasound (HIFU)-treated tumor tissue was assessed. MethodsAPT imaging was performed on tumor-bearing mice before (n=15), directly after (n=15) and at 3

  14. Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone.

    Science.gov (United States)

    Feyer, Vitaliy; Prince, Kevin C; Coreno, Marcello; Melandri, Sonia; Maris, Assimo; Evangelisti, Luca; Caminati, Walther; Giuliano, Barbara M; Kjaergaard, Henrik G; Carravetta, Vincenzo

    2018-02-01

    We have performed core level photoemission spectroscopy of gaseous acetylacetone, its fully deuterated form, and two derivatives, benzoylacetone and dibenzoylmethane. These molecules show intramolecular hydrogen bonds, with a proton located in a double-well potential, whose barrier height is different for the three compounds. This has allowed us to examine the effect of the double-well potential on photoemission spectra. Two distinct O 1s core hole peaks are observed, previously assigned to two chemical states of oxygen. We provide an alternative assignment of the double-peak structure of O 1s spectra by taking full account of the extended nature of the wave function associated with the nuclear motion of the proton, the shape of the ground and final state potentials in which the proton is located, and the nonzero temperature of the samples. The peaks are explained in terms of an unusual Franck-Condon factor distribution.

  15. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase

    Energy Technology Data Exchange (ETDEWEB)

    Sode, Olaseni; Voth, Gregory A., E-mail: gavoth@uchicago.edu [Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, Computation Institute, The University of Chicago, Chicago, Illinois 60637, USA and Computing, Environment and Life Sciences, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-12-14

    Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to interrupt the enzyme activity. It has been shown recently that a separate water channel (WC2) is coupled with electron transport to the active site of the [FeFe]-hydrogenase. The water-mediated proton transport mechanisms of the enzyme in different electronic states have been studied using the multistate empirical valence bond reactive molecular dynamics method, in order to understand any role WC2 may have in facilitating the residue pathway in bringing an additional proton to the enzyme active site. In a single electronic state A{sup 2−}, a water wire was formed through which protons can be transported with a low free energy barrier. The remaining electronic states were shown, however, to be highly unfavorable to proton transport in WC2. A double amino acid substitution is predicted to obstruct proton transport in electronic state A{sup 2-} by closing a cavity that could otherwise fill with water near the proximal Fe of the active site.

  16. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase

    International Nuclear Information System (INIS)

    Sode, Olaseni; Voth, Gregory A.

    2014-01-01

    Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to interrupt the enzyme activity. It has been shown recently that a separate water channel (WC2) is coupled with electron transport to the active site of the [FeFe]-hydrogenase. The water-mediated proton transport mechanisms of the enzyme in different electronic states have been studied using the multistate empirical valence bond reactive molecular dynamics method, in order to understand any role WC2 may have in facilitating the residue pathway in bringing an additional proton to the enzyme active site. In a single electronic state A 2− , a water wire was formed through which protons can be transported with a low free energy barrier. The remaining electronic states were shown, however, to be highly unfavorable to proton transport in WC2. A double amino acid substitution is predicted to obstruct proton transport in electronic state A 2- by closing a cavity that could otherwise fill with water near the proximal Fe of the active site

  17. Experimental test of a four-level kinetic model for excited-state intramolecular proton transfer dye lasers

    Energy Technology Data Exchange (ETDEWEB)

    Costela, A; Munnoz, J M; Douhal, A; Figuera, J M; Acuna, A U [Inst. de Quimica Fisica ' ' Rocasolano' ' , C.S.I.C., Madrid (Spain)

    1989-11-01

    The nanosecond pulses of a dye laser oscillator based on the excited-state intramolecular proton-transfer reaction (IPT) of salicylamide and 2'-hydroxylphenyl benzimidazole dyes have been studied as a function of several experimental parameters. To explain the operation of this laser a numerical four-level kinetic model was developed until the lasing properties of these dyes, in the presence of a variable oxygen concentration and pumped with a double pulse technique, could be reproduced. This was possible only by assuming that the efficiency of the laser is controlled by the absorption cross-section of a transient state with a lifetime in the nanosecond-picosecond range, which was tentatively identified as a ground state tautomeric species. (orig.).

  18. Free radicals imaged in vivo in the rat by using proton-electron double-resonance imaging

    International Nuclear Information System (INIS)

    Lurie, D.J.; Nicholson, Ian; Foster, M.A.; Mallard, J.R.

    1990-01-01

    A new technique called proton-electron double-resonance imaging is described for imaging free radicals in aqueous samples. The method is a combination of proton NMR imaging with nuclear electron double resonance. The results of using this technique to image free radicals in vivo in the rat are presented. Rats were injected intravenously with a nitroxide free radical solution and a series of images was obtained from which the clearance of the free radical through the liver and kidneys could be observed. (author)

  19. The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge

    International Nuclear Information System (INIS)

    Palusiak, Marcin; Simon, Silvia; Sola, Miquel

    2007-01-01

    The proton transfer in malonaldehyde and in some of its derivatives have been considered in order to study the interrelation between the reaction barrier and the π-delocalization in the quasi-ring. A set of simple and mostly common substituents having different properties in resonance effect according to values of substituents constants were chosen in order to simulate the influence of substitution in position 2 or in position 1 (or 3) of malonaldehyde on the quasi-aromaticity and H-bonding. The following substituents have been taken into consideration: NO, NO 2 , CN, CHO, F, H, CH 3 , OCH 3 , OH, and NH 2 . Our results show that when the substituent is attached at position 2 of the quasi-ring, the resonance effect predominates over the field/inductive effect which leads to changes in H-bonding and quasi-aromaticity of the ring motif, while in the case of 1(3) substitution the field/inductive effect is significantly more effective influencing the HB strength, and thus, the proton transfer barrier. Somehow counterintuitively, for the 1(3) substituted systems, the most stable isomer is the one having the weakest HB and lower aromaticity. The reason for this surprising behaviour is discussed

  20. Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.

    Science.gov (United States)

    Gerlits, Oksana; Wymore, Troy; Das, Amit; Shen, Chen-Hsiang; Parks, Jerry M; Smith, Jeremy C; Weiss, Kevin L; Keen, David A; Blakeley, Matthew P; Louis, John M; Langan, Paul; Weber, Irene T; Kovalevsky, Andrey

    2016-04-11

    Neutron crystallography was used to directly locate two protons before and after a pH-induced two-proton transfer between catalytic aspartic acid residues and the hydroxy group of the bound clinical drug darunavir, located in the catalytic site of enzyme HIV-1 protease. The two-proton transfer is triggered by electrostatic effects arising from protonation state changes of surface residues far from the active site. The mechanism and pH effect are supported by quantum mechanics/molecular mechanics (QM/MM) calculations. The low-pH proton configuration in the catalytic site is deemed critical for the catalytic action of this enzyme and may apply more generally to other aspartic proteases. Neutrons therefore represent a superb probe to obtain structural details for proton transfer reactions in biological systems at a truly atomic level. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Cost-effectiveness of single versus double embryo transfer in IVF in relation to female age

    NARCIS (Netherlands)

    van Loendersloot, Laura L.; Moolenaar, Lobke M.; van Wely, Madelon; Repping, Sjoerd; Bossuyt, Patrick M.; Hompes, Peter G. A.; van der Veen, Fulco; Mol, Ben Willem J.

    2017-01-01

    Objective: To evaluate the cost-effectiveness of single embryo transfer followed by an additional frozen thawed single embryo transfer, if more embryos are available, as compared to double embryo transfer in relation to female age. Study design: We used a decision tree model to evaluate the costs

  2. Development of a system of measuring double-differential cross sections for proton-induced reactions

    Energy Technology Data Exchange (ETDEWEB)

    Harada, M.; Watanabe, Y.; Sato, K. [Kyushu Univ., Fukuoka (Japan); Meigo, S.

    1997-03-01

    We report the present status of a counter telescope and a data acquisition system which are being developed for the measurement of double-differential cross sections of all light-charged particles emitted from proton-induced reactions on {sup 12}C at incident energies less than 90 MeV. The counter telescope consists of an active collimator made of a plastic scintillator, two thin silicon {Delta}E-detectors and a CsI(Tl) E-detectors with photo-diode readout. Signals from each detector are processed using the data acquisition system consisting of the front-end electronics (CAMAC) and two computers connected with the ethernet LAN: a personal computer as the data collector and server, and a UNIX workstation as the monitor and analyzer. (author)

  3. Theoretical study of the double ionization of the He isoelectronic sequence by protons and antiprotons

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, S.D., E-mail: sebastian.lopez@cab.cnea.gov.ar [CONICET and Centro Atomico Bariloche, Av. Bustillo Km 9.4, 8400 S.C. de Bariloche (Argentina); Garibotti, C.R. [CONICET and Centro Atomico Bariloche, Av. Bustillo Km 9.4, 8400 S.C. de Bariloche (Argentina); Otranto, S. [IFISUR and Departamento de Fisica, Universidad Nacional del Sur, 8000 Bahia Blanca (Argentina)

    2012-07-15

    We evaluate the fully differential cross sections (FDCS) for the double ionization of the He-isoelectronic sequence by proton and antiproton impact. We use a distorted wave model recently introduced by the authors based on static and dynamically screened charges for the final continuum state. We identify three main collision mechanisms, which we denote as: back-to-back, recoil and binary emissions. We discuss the relative relevance in the FDCS of these mechanisms as the electron emission energies and nuclear charges are varied. We study the variation of the electronic angular distributions according to well established scaling rules for the electron momenta and energies. The dependence of the FDCS on the projectile charge sign is analyzed and found to become more relevant for increasing nuclear charges of the target.

  4. Angular distribution in proton-hydrogen charge-transfer collisions

    International Nuclear Information System (INIS)

    Glembocki, O.; Halpern, A.M.

    1977-01-01

    Theoretical angular distributions for p-H charge transfer to the 1s state for energies of 1 keV and above have been examined and compared for three approximation schemes: the plane-wave Born approximation of Jackson and Schiff (JS), the Coulomb projected Born approximation of Geltman (G), and the distorted-wave eikonal approximation of one of the authors (D). The sharp dip in the forward distribution characteristic of JS is found to exist in G and D as well. As expected, G and D give identical results for all but the lowest energies. In the cases of G and D the dip, which is located close to that of JS, disappears and then reappears as the energy rises. Analytic high-energy limits for the angular dependence in both the JS and G cases have been found and are discussed

  5. Facilitated ion transfer of protonated primary organic amines studied by square wave voltammetry and chronoamperometry

    Energy Technology Data Exchange (ETDEWEB)

    Torralba, E. [Departamento de Química Física, Facultad de Química, Universidad de Murcia, Murcia 30100 (Spain); Ortuño, J.A. [Departamento de Química Analítica, Facultad de Química, Universidad de Murcia, Murcia 30100 (Spain); Molina, A., E-mail: amolina@um.es [Departamento de Química Física, Facultad de Química, Universidad de Murcia, Murcia 30100 (Spain); Serna, C. [Departamento de Química Física, Facultad de Química, Universidad de Murcia, Murcia 30100 (Spain); Karimian, F. [Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)

    2014-05-01

    Highlights: • Facilitated ion transfer of organic protonated amines is studied. • Cyclic square wave voltammetry is used as main technique. • Complexation constants and standard ion transfer potentials are determined. • Diffusion coefficients in the organic and aqueous phases are determined. • The goodness of square wave voltammetry as analytical tool is shown. - Abstract: The transfer of the protonated forms of heptylamine, octylamine, decylamine, procaine and procainamide facilitated by dibenzo-18-crown-6 from water to a solvent polymeric membrane has been investigated by using cyclic square wave voltammetry. The experimental voltammograms obtained are in good agreement with theoretical predictions. The values of the standard ion transfer potential, complexation constant and diffusion coefficient in water have been obtained from these experiments, and have been used to draw some conclusions about the lipophilicity of these species and the relative stability of the organic ammonium complexes with dibenzo-18-crown-6. The results have been compared with those provided by linear sweep voltammetry. Calibration graphs were obtained with both techniques. An interesting chronoamperometric method for the determination of the diffusion coefficient of the target ion in the membrane has been developed and applied to all these protonated amines.

  6. Leading coordinate analysis of reaction pathways in proton chain transfer: Application to a two-proton transfer model for the green fluorescent protein

    International Nuclear Information System (INIS)

    Wang Sufan; Smith, Sean C.

    2006-01-01

    The 'leading coordinate' approach to computing an approximate reaction pathway, with subsequent determination of the true minimum energy profile, is applied to a two-proton chain transfer model based on the chromophore and its surrounding moieties within the green fluorescent protein (GFP). Using an ab initio quantum chemical method, a number of different relaxed energy profiles are found for several plausible guesses at leading coordinates. The results obtained for different trial leading coordinates are rationalized through the calculation of a two-dimensional relaxed potential energy surface (PES) for the system. Analysis of the 2-D relaxed PES reveals that two of the trial pathways are entirely spurious, while two others contain useful information and can be used to furnish starting points for successful saddle-point searches. Implications for selection of trial leading coordinates in this class of proton chain transfer reactions are discussed, and a simple diagnostic function is proposed for revealing whether or not a relaxed pathway based on a trial leading coordinate is likely to furnish useful information

  7. Material Balance Assessment for Double-Shell Tank Waste Pipeline Transfer

    International Nuclear Information System (INIS)

    Onishi, Yasuo; Wells, Beric E; Hartley, Stacey A; Enderlin, Carl W

    2001-01-01

    PNNL developed a material balance assessment methodology based on conservation of mass for detecting leaks and mis-routings in pipeline transfer of double-shell tank waste at Hanford. The main factors causing uncertainty in these transfers are variable property and tank conditions of density, existence of crust, and surface disturbance due to mixer pump operation during the waste transfer. The methodology was applied to three waste transfers from Tanks AN-105 and AZ-102

  8. Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments

    International Nuclear Information System (INIS)

    Tahat Amani; Marti Jordi; Khwaldeh Ali; Tahat Kaher

    2014-01-01

    In computational physics proton transfer phenomena could be viewed as pattern classification problems based on a set of input features allowing classification of the proton motion into two categories: transfer ‘occurred’ and transfer ‘not occurred’. The goal of this paper is to evaluate the use of artificial neural networks in the classification of proton transfer events, based on the feed-forward back propagation neural network, used as a classifier to distinguish between the two transfer cases. In this paper, we use a new developed data mining and pattern recognition tool for automating, controlling, and drawing charts of the output data of an Empirical Valence Bond existing code. The study analyzes the need for pattern recognition in aqueous proton transfer processes and how the learning approach in error back propagation (multilayer perceptron algorithms) could be satisfactorily employed in the present case. We present a tool for pattern recognition and validate the code including a real physical case study. The results of applying the artificial neural networks methodology to crowd patterns based upon selected physical properties (e.g., temperature, density) show the abilities of the network to learn proton transfer patterns corresponding to properties of the aqueous environments, which is in turn proved to be fully compatible with previous proton transfer studies. (condensed matter: structural, mechanical, and thermal properties)

  9. The nuclear spin response to intermediate energy protons and deuterons at low momentum transfer

    International Nuclear Information System (INIS)

    Baker, F.T.; Djalali, C.; Glashausser, C.; Lenske, H.; Love, W.G.; Tomasi-Gustafsson, E.; Wambach, J.

    1997-01-01

    Measurements of polarization transfer in the inelastic scattering of intermediate energy protons and deuterons have yielded a wealth of data on the spin response of nuclei. This work complements the well-known studies of Gamow-Teller strength in charge-exchange reactions. The emphasis here is on a consistent determination of the S=1, T=0 response, practical only with deuterons, and on the proper separation of S=0 and S=1 strength in proton spectra for appropriate comparison with sum rules. We concentrate on two nuclei, 40 Ca and 12 C, at momentum transfers below about 1 fm -1 and on excitations up to about 50 MeV. The continuum second random phase approximation provides the primary theoretical tool for calculating and interpreting the response in terms of properties of the nucleon-nucleon force inside the nuclear medium. The reaction mechanism is described by the DWIA, applied here to continuum proton scattering almost as rigorously as it is usually applied to low energy excitations. A new DWIA formalism for the description of spin observables in deuteron scattering is used. Comparison of the proton and deuteron data with each other and with RPA/DWIA calculations yields interesting insights into the current state of understanding of collectivity and the nuclear spin response. (orig.)

  10. A role of proton transfer in peroxidase-catalyzed process elucidated by substrates docking calculations

    Directory of Open Access Journals (Sweden)

    Ziemys Arturas

    2001-08-01

    Full Text Available Abstract Background Previous kinetic investigations of fungal-peroxidase catalyzed oxidation of N-aryl hydroxamic acids (AHAs and N-aryl-N-hydroxy urethanes (AHUs revealed that the rate of reaction was independent of the formal redox potential of substrates. Moreover, the oxidation rate was 3–5 orders of magnitude less than for oxidation of physiological phenol substrates, though the redox potential was similar. Results To explain the unexpectedly low reactivity of AHAs and AHUs we made ab initio calculations of the molecular structure of the substrates following in silico docking in the active center of the enzyme. Conclusions AHAs and AHUs were docked at the distal side of heme in the sites formed by hydrophobic amino acid residues that retarded a proton transfer and finally the oxidation rate. The analogous phenol substrates were docked at different sites permitting fast proton transfer in the relay of distal His and water that helped fast substrate oxidation.

  11. Application of laser-accelerated protons to the demonstration of DNA double-strand breaks in human cancer cells

    Science.gov (United States)

    Yogo, A.; Sato, K.; Nishikino, M.; Mori, M.; Teshima, T.; Numasaki, H.; Murakami, M.; Demizu, Y.; Akagi, S.; Nagayama, S.; Ogura, K.; Sagisaka, A.; Orimo, S.; Nishiuchi, M.; Pirozhkov, A. S.; Ikegami, M.; Tampo, M.; Sakaki, H.; Suzuki, M.; Daito, I.; Oishi, Y.; Sugiyama, H.; Kiriyama, H.; Okada, H.; Kanazawa, S.; Kondo, S.; Shimomura, T.; Nakai, Y.; Tanoue, M.; Sasao, H.; Wakai, D.; Bolton, P. R.; Daido, H.

    2009-05-01

    We report the demonstrated irradiation effect of laser-accelerated protons on human cancer cells. In vitro (living) A549 cells are irradiated with quasimonoenergetic proton bunches of 0.8-2.4 MeV with a single bunch duration of 15 ns. Irradiation with the proton dose of 20 Gy results in a distinct formation of γ-H2AX foci as an indicator of DNA double-strand breaks generated in the cancer cells. This is a pioneering result that points to future investigations of the radiobiological effects of laser-driven ion beams. Unique high-current and short-bunch features make laser-driven proton bunches an excitation source for time-resolved determination of radical yields.

  12. Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

    Energy Technology Data Exchange (ETDEWEB)

    Soniat, Marielle; Rick, Steven W., E-mail: srick@uno.edu [Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148 (United States); Kumar, Revati [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70808 (United States)

    2015-07-28

    The role of the solvated excess proton and hydroxide ions in interfacial properties is an interesting scientific question with applications in a variety of aqueous behaviors. The role that charge transfer (CT) plays in interfacial behavior is also an unsettled question. Quantum calculations are carried out on clusters of water with an excess proton or a missing proton (hydroxide) to determine their CT. The quantum results are applied to analysis of multi-state empirical valence bond trajectories. The polyatomic nature of the solvated excess proton and hydroxide ion results in directionally dependent CT, depending on whether a water molecule is a hydrogen bond donor or acceptor in relation to the ion. With polyatomic molecules, CT also depends on the intramolecular bond distances in addition to intermolecular distances. The hydrated proton and hydroxide affect water’s liquid/vapor interface in a manner similar to monatomic ions, in that they induce a hydrogen-bonding imbalance at the surface, which results in charged surface waters. This hydrogen bond imbalance, and thus the charged waters at the surface, persists until the ion is at least 10 Å away from the interface.

  13. Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

    International Nuclear Information System (INIS)

    Soniat, Marielle; Rick, Steven W.; Kumar, Revati

    2015-01-01

    The role of the solvated excess proton and hydroxide ions in interfacial properties is an interesting scientific question with applications in a variety of aqueous behaviors. The role that charge transfer (CT) plays in interfacial behavior is also an unsettled question. Quantum calculations are carried out on clusters of water with an excess proton or a missing proton (hydroxide) to determine their CT. The quantum results are applied to analysis of multi-state empirical valence bond trajectories. The polyatomic nature of the solvated excess proton and hydroxide ion results in directionally dependent CT, depending on whether a water molecule is a hydrogen bond donor or acceptor in relation to the ion. With polyatomic molecules, CT also depends on the intramolecular bond distances in addition to intermolecular distances. The hydrated proton and hydroxide affect water’s liquid/vapor interface in a manner similar to monatomic ions, in that they induce a hydrogen-bonding imbalance at the surface, which results in charged surface waters. This hydrogen bond imbalance, and thus the charged waters at the surface, persists until the ion is at least 10 Å away from the interface

  14. Enhancement of proton transfer in ion channels by membrane phosphate headgroups.

    Science.gov (United States)

    Wyatt, Debra L; de Godoy, Carlos Marcelo G; Cukierman, Samuel

    2009-05-14

    The transfer of protons (H+) in gramicidin (gA) channels is markedly distinct in monoglyceride and phospholipid membranes. In this study, the molecular groups that account for those differences were investigated using a new methodology. The rates of H+ transfer were measured in single gA channels reconstituted in membranes made of plain ceramides or sphingomyelins and compared to those in monoglyceride and phospholipid bilayers. Single-channel conductances to protons (gH) were significantly larger in sphingomyelin than in ceramide membranes. A novel and unsuspected finding was that H+ transfer was heavily attenuated or completely blocked in ceramide (but not in sphingomyelin) membranes in low-ionic-strength solutions. It is reasoned that H-bond dynamics at low ionic strengths between membrane ceramides and gA makes channels dysfunctional. The rate of H+ transfer in gA channels in ceramide membranes is significantly higher than that in monoglyceride bilayers. This suggests that solvation of the hydrophobic surface of gA channels by two acyl chains in ceramides stabilizes the gA channels and the water wire inside the pore, leading to an enhancement of H+ transfer in relation to that occurring in monoglyceride membranes. gH values in gA channels are similar in ceramide and monoglyceride bilayers and in sphingomyelin and phospholipid membranes. It is concluded that phospho headgroups in membranes have significant effects on the rate of H+ transfer at the membrane gA channel/solution interfaces, enhancing the entry and exit rates of protons in channels.

  15. Convection heat transfer in the double pass solar collector with porous media

    International Nuclear Information System (INIS)

    Md Yusof Theeran; Mohd Yusof Othman; Baharuddin Yatim; Kamaruzzaman Sopian; Mohd Hafidz Roslan

    2006-01-01

    This paper describes about heat transfer characteristics in the double pass solar heater with porous media. Nusselt and Stanton number had been used to shown the heat transfer. Nusselt number had been measured and compared with several theories. Stanton number in the double pass solar heater with porous media and without porous media had been compared. Predicted value of Stanton number will be shown in this paper

  16. A Molecular Dynamic Simulation of Hydrated Proton Transfer in Perfluorosulfonate Ionomer Membranes (Nafion 117

    Directory of Open Access Journals (Sweden)

    Hong Sun

    2015-01-01

    Full Text Available A molecular dynamic model based on Lennard-Jones Potential, the interaction force between two particles, molecular diffusion, and radial distribution function (RDF is presented. The diffusion of the hydrated ion, triggered by both Grotthuss and vehicle mechanisms, is used to study the proton transfer in Nafion 117. The hydrated ion transfer mechanisms and the effects of the temperature, the water content in the membrane, and the electric field on the diffusion of the hydrated ion are analyzed. The molecular dynamic simulation results are in good agreement with those reported in the literature. The modeling results show that when the water content in Nafion 117 is low, H3O+ is the main transfer ion among the different hydrated ions. However, at higher water content, the hydrated ion in the form of H+(H2O2 is the main transfer ion. It is also found that the negatively charged sulfonic acid group as the fortified point facilitates the proton transfer in Nafion 117 better than the free water molecule. The diffusion of the hydrated ion can be improved by increasing the cell temperature, the water content in Nafion, and the electric field intensity.

  17. Neutron-proton elastic diffusion study at low transfer between 400-1000 MeV

    International Nuclear Information System (INIS)

    Wellers, F.

    1986-01-01

    This thesis presents the first complete results of forward differential cross-section, over the entire range of the intermediate energies, in the neutron-proton system. The neutron beam is produced with the synchrotron Saturne II, using the reaction of deuteron break-up, which gives it a relatively high intensity and a small energy dispersion. The experimental apparatus is a drift ionization chamber, IKAR, filled with high pressure gas which plays the double role of target and detector of the recoil proton. The use of a neutral beam requires new procedures in the analysis, more elaborate than in the case of charged projectiles, where scattered particles were detected in coincidence in wire chambers. The results are then normalized and discussed, using a phenomenological parametrization, and integrated in a continuously energy-dependent phase-shifts analysis. An entirely analytic Glauber calculation allows us to estimate the validity of the normalization method [fr

  18. Fast pencil beam dose calculation for proton therapy using a double-Gaussian beam model

    Directory of Open Access Journals (Sweden)

    Joakim eda Silva

    2015-12-01

    Full Text Available The highly conformal dose distributions produced by scanned proton pencil beams are more sensitive to motion and anatomical changes than those produced by conventional radiotherapy. The ability to calculate the dose in real time as it is being delivered would enable, for example, online dose monitoring, and is therefore highly desirable. We have previously described an implementation of a pencil beam algorithm running on graphics processing units (GPUs intended specifically for online dose calculation. Here we present an extension to the dose calculation engine employing a double-Gaussian beam model to better account for the low-dose halo. To the best of our knowledge, it is the first such pencil beam algorithm for proton therapy running on a GPU. We employ two different parametrizations for the halo dose, one describing the distribution of secondary particles from nuclear interactions found in the literature and one relying on directly fitting the model to Monte Carlo simulations of pencil beams in water. Despite the large width of the halo contribution, we show how in either case the second Gaussian can be included whilst prolonging the calculation of the investigated plans by no more than 16%, or the calculation of the most time-consuming energy layers by about 25%. Further, the calculation time is relatively unaffected by the parametrization used, which suggests that these results should hold also for different systems. Finally, since the implementation is based on an algorithm employed by a commercial treatment planning system, it is expected that with adequate tuning, it should be able to reproduce the halo dose from a general beam line with sufficient accuracy.

  19. A Mechanistic Study of the Influence of Proton Transfer Processes on the Behavior of Thiol/Disulfide Redox Couples

    National Research Council Canada - National Science Library

    Shouji, Eiichi

    1998-01-01

    .... In order to elucidate the influence of proton transfers on these redox processes, special attention has been paid to the influence of various bases, including triethylamine, pyridine, 3-chloro...

  20. Study of neutron-proton pairing in N=Z unstable nuclei through transfer reactions

    International Nuclear Information System (INIS)

    Le Crom, B.

    2016-01-01

    A nucleus is described as a set of independent neutrons and protons linked by a mean-field potential. However, in order to have a better description one needs to take into account some residual interactions such as pairing. Neutron-neutron and proton-proton pairings are well-studied but neutron-proton pairing is not well-known. np pairing can be isovector pairing such as nn and pp pairing or isoscalar which is yet unknown. Over-binding of N=Z nuclei could be a manifestation of np pairing. We have studied np pairing through transfer reactions. In this case, the cross-section of np pair transfer is expected to be enhanced in the presence of important np pairing. np pairing is expected to be important in N=Z nuclei with high J orbitals. Since the development of radioactive beam facilities, such beams are only available. The experiment was performed at GANIL with an efficient set-up so as to detect products from the (p, 3 He) transfer reaction. This reaction is affected by isovector and isoscalar np pairing. We used 56 Ni and 52 Fe beams so as to see the effect of the occupancy of 0f 7/2 shell on the np pairing. First, we analysed the data from the 56 Ni(p,d) 55 Ni reaction and we compared the results with the literature to validate analysis procedure. After analysing data from the 56 Ni(p, 3 He) 54 Co reaction and extracting the population of the various states of 54 Co, we obtained information about the relative intensity between isoscalar and isovector np pairing in 56 Ni showing the predominance of isovector np pairing in this nucleus. Moreover, in the framework of developing a new charged particle detector, research on the discrimination of light nuclei using pulse shape analysis was performed and is also presented. (author)

  1. Excited-state intramolecular proton transfer and photoswitching in hydroxyphenyl-imidazopyridine derivatives: A theoretical study

    Science.gov (United States)

    Omidyan, Reza; Iravani, Maryam

    2016-11-01

    The MP2/CC2 and CASSCF theoretical approaches have been employed to determine the excited state proton transfer and photophysical nature of the four organic compounds, having the main frame of hydroxyphenyl-imidzaopyridine (HPIP). The nitrogen insertion effect, in addition to amine (-NH2) substitution has been investigated extensively by following the transition energies and deactivation pathways of resulted HPIP derivatives. It has been predicted that the excited state intramolecular proton transfer with or without small barrier is the most important feature of these compounds. Also, for all of the considered HPIP derivatives, a conical intersection (CI) between ground and the S1 excited state has been predicted. The strong non-adiabatic coupling in the CI (S1/S0), drives the system back to the ground state in which the proton may either return to the phenoxy unit and thus close the photocycle, or the system can continue the twisting motion that results in formation of a γ-photochromic species. This latter species can be responsible for photochromism of HPIP derivative systems.

  2. Double electron transfer in ion-atom collisions

    International Nuclear Information System (INIS)

    Martinez, A.E

    1990-01-01

    Continuum distorted wave (CDW) and CDW-EIS (electron-ion scattering) approximations are used to study the resonant double capture by collision of alpha particles on He targets for intermediate and high energies. Calculations of total cross-sections based on the Independent Event Approximation are presented. A good agreement with experimental results was found, even without the inclusion of the dynamic and angular correlation of captured electrons. (Author). 11 refs., 1 fig

  3. Proton-coupled electron transfer promotes the reduction of ferrylmyoglobin by uric acid under physiological conditions

    DEFF Research Database (Denmark)

    de Zawadzki, Andressa; Cardoso, Daniel R.; Skibsted, Leif Horsfelt

    2017-01-01

    The hypervalent muscle pigment ferrylmyoglobin, MbFe(IV)]O, is not reduced by urate monoanions at physiological conditions despite a strong driving force of around 30 kJ mol1 while for low pH, uric acid was found to reduce protonated ferrylmyoglobin, MbFe(IV)]O,H+, efficiently in a bimolecular...... reaction with k1 ¼ 1.1 0.1 103 L mol1 s1, DH‡ ¼ 66.1 0.1 kJ mol1 and DS‡ ¼ 35.2 0.2 J mol1 K1. For intermediate pH, like for anaerobic muscles and for meat, proton-oupled electron transfer occurs in a transition state, {MbFe(IV)]O/H+/urate}‡, which is concluded to be formed from uric acid and Mb...... in uric acid concentration may serve as an inherent protection against radical formation by ferrylmyoglobin...

  4. A proton medical accelerator by the SBIR route — an example of technology transfer

    Science.gov (United States)

    Martin, R. L.

    1989-04-01

    Medical facilities for radiation treatment of cancer with protons have been established in many laboratories throughout the world. Essentially all of these have been designed as physics facilities, however, because of the requirement for protons up to 250 MeV. Most of the experience in this branch of accelerator technology lies in the national laboratories and a few large universities. A major issue is the transfer of this technology to the commercial sector to provide hospitals with simple, reliable and relatively inexpensive accelerators for this application. The author has chosen the SBIR route to accomplish this goal. ACCTEK Associates has received grants from the National Cancer Institute for development of the medical accelerator and beam delivery systems. Considerable encouragement and help has been received from Argonne National Laboratory and the Department of Energy. The experiences to date and the pros and cons on this approach to commercializing medical accelerators are described.

  5. A proton medical accelerator by the SBIR route - an example of technology transfer

    International Nuclear Information System (INIS)

    Martin, R.L.

    1989-01-01

    Medical facilities for radiation treatment of cancer with protons have been established in many laboratories throughout the world. Essentially all of these have been designed as physics facilities, however, because of the requirement for protons up to 250 MeV. Most of the experience on this branch of accelerator technology lies in the national laboratories and a few large universities. A major issue is the transfer of this technology to the commercial sector to provide hospitals with simple, reliable, and relatively inexpensive accelerators for this application. The author has chosen the SBIR route to accomplish this goal. ACCTEK Associates has received grants from the National Cancer Institute for development of the medical accelerator and beam delivery systems. Considerable encouragement and help has been received from Argonne National Laboratory and the Department of Energy. The experiences to date and the pros and cons on this approach to commercializing medical accelerators are described. (orig.)

  6. A proton medical accelerator by the SBIR route: An example of technology transfer

    International Nuclear Information System (INIS)

    Martin, R.L.

    1988-01-01

    Medical facilities for radiation treatment of cancer with protons have been established in many laboratories throughout the world. Essentially all of these have been designed as physics facilities, however, because of the requirement for protons up to 250 MeV. Most of the experience in this branch of accelerator technology lies in the national laboratories and a few large universities. A major issue is the transfer of this technology to the commercial sector to provide hospitals with simple, reliable, and relatively inexpensive accelerators for this application. The author has chosen the SBIR route to accomplish this goal. ACCTEK Associates have received grants from the National Cancer Institute for development of the medical accelerator and beam delivery systems. Considerable encouragement and help has been received from Argonne National Laboratory and the Department of Energy. The experiences to date and the pros and cons on this approach to commercializing medical accelerators are described. 4 refs., 1 fig

  7. Proton form factor ratio, μpGEP/GMP from double spin asymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Habarakada Liyanage, Anusha Pushpakumari [Hampton Univ., Hampton, VA (United States)

    2013-08-01

    The form factors are fundamental properties of the nucleon representing the effect of its structure on its response to electromagnetic probes such as electrons. They are functions of the four-momentum transfer squared Q2 between the electron and the proton. This thesis reports the results of a new measurement of the ratio of the electric and magnetic form factors of the proton up to Q2 = 5.66 (GeV/c)2 using the double spin asymmetry with a polarized beam and target. Experiment E07-003 (SANE, Spin Asymmetries of the Nucleon Experiment) was carried out in Hall C at Jefferson Lab in 2009 to study the proton spin structure functions with a dynamically polarized ammonia target and longitudinally polarized electron beam. By detecting elastically scattered protons in the High-Momentum Spectrometer (HMS) in coincidence with the electrons in the Big Electron Telescope Array (BETA), elastic measurements were carried out in parallel. The elastic double spin asymmetry allows one to extract the proton electric to magnetic form factor ratio GpE/GpM at high-momentum transfer, Q2= 5.66 (GeV/c)2. In addition to the coincidence data, inclusively scattered electrons from the polarized ammonia target were detected by HMS, which allows to measure the beam-target asymmetry in the elastic region with the target spin nearly perpendicular to the momentum transfer, and to extract GpE/GpM at low Q2= 2.06 (GeV/c)2. This alternative measurement of GpE/GpM has verified and confirmed the dramatic discrepancy at high Q2 between the Rosenbluth and the recoil-polarization-transfer iv method with a different measurement technique and systematic uncertainties uncorrelated to those of the recoil-polarization measurements. The measurement of the form factor ratio at Q2 = 2

  8. Double seal door design and analysis for ITER transfer cask

    International Nuclear Information System (INIS)

    Liu, C.L.; Yao, D.M.; Cheng, T.

    2007-01-01

    DSD (Double seal door) design concept was introduced. 3-D model work was performed for DSD in the three typical regions, such as upper port, equatorial port, divertor port. The numerical analysis for some typical components was done based on Finite Element (FE) method by using ANSYS code, especially for the optimization activities. The rescue procedures of the DSD was discussed which could benefit a little for future engineering implementation. The design and analysis work can support and be the important reference for future procurement. (authors)

  9. CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

    NARCIS (Netherlands)

    MAVRI, J; BERENDSEN, HJC

    1995-01-01

    The methodology for treatment of proton transfer processes by density matrix evolution (DME) with inclusion of many excited states is presented. The DME method (Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464) that simulates the dynamics of quantum systems embedded in a classical

  10. Catalytic alkylation of remote C-H bonds enabled by proton-coupled electron transfer.

    Science.gov (United States)

    Choi, Gilbert J; Zhu, Qilei; Miller, David C; Gu, Carol J; Knowles, Robert R

    2016-11-10

    Despite advances in hydrogen atom transfer (HAT) catalysis, there are currently no molecular HAT catalysts that are capable of homolysing the strong nitrogen-hydrogen (N-H) bonds of N-alkyl amides. The motivation to develop amide homolysis protocols stems from the utility of the resultant amidyl radicals, which are involved in various synthetically useful transformations, including olefin amination and directed carbon-hydrogen (C-H) bond functionalization. In the latter process-a subset of the classical Hofmann-Löffler-Freytag reaction-amidyl radicals remove hydrogen atoms from unactivated aliphatic C-H bonds. Although powerful, these transformations typically require oxidative N-prefunctionalization of the amide starting materials to achieve efficient amidyl generation. Moreover, because these N-activating groups are often incorporated into the final products, these methods are generally not amenable to the direct construction of carbon-carbon (C-C) bonds. Here we report an approach that overcomes these limitations by homolysing the N-H bonds of N-alkyl amides via proton-coupled electron transfer. In this protocol, an excited-state iridium photocatalyst and a weak phosphate base cooperatively serve to remove both a proton and an electron from an amide substrate in a concerted elementary step. The resultant amidyl radical intermediates are shown to promote subsequent C-H abstraction and radical alkylation steps. This C-H alkylation represents a catalytic variant of the Hofmann-Löffler-Freytag reaction, using simple, unfunctionalized amides to direct the formation of new C-C bonds. Given the prevalence of amides in pharmaceuticals and natural products, we anticipate that this method will simplify the synthesis and structural elaboration of amine-containing targets. Moreover, this study demonstrates that concerted proton-coupled electron transfer can enable homolytic activation of common organic functional groups that are energetically inaccessible using

  11. Amide proton transfer (APT) imaging of brain tumors at 7 T : The role of tissue water T1 -Relaxation properties

    NARCIS (Netherlands)

    Khlebnikov, V; Polders, Daniel; Hendrikse, J; Robe, Pierre A.; Voormolen, Eduard H; Luijten, Peter R; Klomp, DWJ; Hoogduin, Hans

    PURPOSE: To provide insight into the effect of water T1 relaxation (T1wat ) on amide proton transfer (APT) contrast in tumors. Three different metrics of APT contrast-magnetization transfer ratio (MTRRex ), relaxation-compensated MTRRex (AREX), and traditional asymmetry (MTRasym )-were compared in

  12. Proton-Conducting Sulfonated Ionomers by Chemical Modification and Atom Transfer Radical Polymerization

    DEFF Research Database (Denmark)

    Nielsen, Mads Møller

    The cornerstone in this dissertation is made up by three individual assessments of the diversity in the macromolecular landscape that can be obtained by applying relatively few efficient chemical tools. The intention is to gain deeper knowledge on the chemical tuning of proton exchange membranes...... of hydrocarbon macromolecular architectures, PSU with postsulfonated polystyrene (PS) grafts are investigated. Here, IEC is controlled through the degree of substitution, the graft length and DS. The grafting is performed with atom transfer radical polymerization (ATRP). The third assessment is dedicated...... of control by ATRP and click chemistry enables a wide selection of polymer structures with the handles: degree of substitution (DS), polymerization and sulfonation, and blending....

  13. An investigation of proton pair correlations relevant to the neutrinoless double beta decay of 76Ge

    Science.gov (United States)

    Ticehurst, David R.

    The observation of neutrinoless double beta decay (0nubetabeta ) would demonstrate that the neutrino is a Majorana particle and allow determination of its mass by comparing the measured decay rate to the calculated rate. The main uncertainty in the calculation of the 0 nubetabeta rate is due to uncertainties in the nuclear structure models used in the computation of the nuclear matrix elements for the decay process. This project tested the validity of using wavefunctions for the nuclear states involved in the 0nubetabeta process that are based on a first-order application of the Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity. In the BCS approximation, most of the strength for two-nucleon transfer reactions should be for transitions to the 0 + ground state of the final nucleus (i.e., little strength should go to the 0+ excited states). This experiment measured the strength to the first 0+ excited state for the 74Ge( 3He,n)76Se and 76Ge( 3He,n)78Se reactions relative to the strength for transition to the 0+ ground state in selenium. For both nuclei, and at 3He beam energies of 15 and 21 MeV, the observed relative strength for transfer to the first 0+ excited state was less than 13%. This result supports the validity of using the BCS approximation to describe the ground state of both 76Se and 78Se and is consistent with the results of recent ( 3He,n) cross section measurements on 74Ge and 76Ge. In addition, the magnitude and shape of the measured angular distributions suggest that contribution of the sequential two-nucleon transfer process, which is an indicator of long-range nucleon-nucleon correlations, is over-predicted by the DWBA code FRESCO.

  14. Direct Observation of Double Hydrogen Transfer via Quantum Tunneling in a Single Porphycene Molecule on a Ag(110) Surface.

    Science.gov (United States)

    Koch, Matthias; Pagan, Mark; Persson, Mats; Gawinkowski, Sylwester; Waluk, Jacek; Kumagai, Takashi

    2017-09-13

    Quantum tunneling of hydrogen atoms (or protons) plays a crucial role in many chemical and biological reactions. Although tunneling of a single particle has been examined extensively in various one-dimensional potentials, many-particle tunneling in high-dimensional potential energy surfaces remains poorly understood. Here we present a direct observation of a double hydrogen atom transfer (tautomerization) within a single porphycene molecule on a Ag(110) surface using a cryogenic scanning tunneling microscope (STM). The tautomerization rates are temperature independent below ∼10 K, and a large kinetic isotope effect (KIE) is observed upon substituting the transferred hydrogen atoms by deuterium, indicating that the process is governed by tunneling. The observed KIE for three isotopologues and density functional theory calculations reveal that a stepwise transfer mechanism is dominant in the tautomerization. It is also found that the tautomerization rate is increased by vibrational excitation via an inelastic electron tunneling process. Moreover, the STM tip can be used to manipulate the tunneling dynamics through modification of the potential landscape.

  15. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

    Science.gov (United States)

    Kojima, H.; Yamada, A.; Okazaki, S.

    2015-05-01

    The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

  16. Advance Pricing Agreements and Double Taxation – Key Concepts in the Context of Transfer Pricing

    Directory of Open Access Journals (Sweden)

    Ignat (Neacsu Ioana

    2017-01-01

    Results show that an APA presents more advantages than a transfer pricing file, but its disadvantages (regarding the cost and the period of time needed for the issuance have a big impact on the business of a company and determine most of the taxpayers to choose a transfer pricing documentation file rather than to apply for an APPA. The results of this research also show that countries which have concluded a big number of Double Tax Treaties tends to grant much more APAs compared with the other category of countries where the number of Double Tax Treaties is smaller.

  17. Measurements of differential and double-differential Drell-Yan cross sections in proton-proton collisions at $\\sqrt{s}$ = 8 TeV

    CERN Document Server

    Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Lauwers, Jasper; Luyckx, Sten; Ochesanu, Silvia; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Daci, Nadir; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Maes, Michael; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Villella, Ilaria; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Dobur, Didar; Favart, Laurent; Gay, Arnaud; Grebenyuk, Anastasia; Léonard, Alexandre; Mohammadi, Abdollah; Perniè, Luca; Randle-conde, Aidan; Reis, Thomas; Seva, Tomislav; Thomas, Laurent; Vander Velde, Catherine; Vanlaer, Pascal; Wang, Jian; Zenoni, Florian; Adler, Volker; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Costantini, Silvia; Crucy, Shannon; Dildick, Sven; Fagot, Alexis; Garcia, Guillaume; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Poyraz, Deniz; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Strobbe, Nadja; Thyssen, Filip; Tytgat, Michael; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bruno, Giacomo; Castello, Roberto; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Du Pree, Tristan; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Nuttens, Claude; Perrini, Lucia; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Vizan Garcia, Jesus Manuel; Beliy, Nikita; Caebergs, Thierry; Daubie, Evelyne; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Dos Reis Martins, Thiago; Molina, Jorge; Mora Herrera, Clemencia; Pol, Maria Elena; Rebello Teles, Patricia; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Malbouisson, Helena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santaolalla, Javier; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Bernardes, Cesar Augusto; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Aleksandrov, Aleksandar; Genchev, Vladimir; Hadjiiska, Roumyana; Iaydjiev, Plamen; Marinov, Andrey; Piperov, Stefan; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Cheng, Tongguang; Du, Ran; Jiang, Chun-Hua; Plestina, Roko; Romeo, Francesco; Tao, Junquan; Wang, Zheng; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Xu, Zijun; Zou, Wei; Avila, Carlos; Cabrera, Andrés; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Polic, Dunja; Puljak, Ivica; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Mekterovic, Darko; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; Assran, Yasser; Ellithi Kamel, Ali; Mahmoud, Mohammed; Radi, Amr; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Eerola, Paula; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Kortelainen, Matti J; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Chapon, Emilien; Charlot, Claude; Dahms, Torsten; Dalchenko, Mykhailo; Dobrzynski, Ludwik; Filipovic, Nicolas; Florent, Alice; Granier de Cassagnac, Raphael; Mastrolorenzo, Luca; Miné, Philippe; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Ortona, Giacomo; Paganini, Pascal; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Veelken, Christian; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Skovpen, Kirill; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Bernet, Colin; Boudoul, Gaelle; Bouvier, Elvire; Brochet, Sébastien; Carrillo Montoya, Camilo Andres; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Tsamalaidze, Zviad; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Edelhoff, Matthias; Feld, Lutz; Heister, Arno; Klein, Katja; Lipinski, Martin; Ostapchuk, Andrey; Preuten, Marius; Raupach, Frank; Sammet, Jan; Schael, Stefan; Schulte, Jan-Frederik; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Pooth, Oliver; Stahl, Achim; Aldaya Martin, Maria; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrens, Ulf; Bell, Alan James; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dolinska, Ganna; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Garay Garcia, Jasone; Geiser, Achim; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Jung, Hannes; Kalogeropoulos, Alexis; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Korol, Ievgen; Krücker, Dirk; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Roland, Benoit; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Saxena, Pooja; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Vargas Trevino, Andrea Del Rocio; Walsh, Roberval; Wissing, Christoph; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Junkes, Alexandra; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Ott, Jochen; Peiffer, Thomas; Perieanu, Adrian; Pietsch, Niklas; Poehlsen, Jennifer; Pöhlsen, Thomas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Frensch, Felix; Giffels, Manuel; Gilbert, Andrew; Hartmann, Frank; Hauth, Thomas; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Lobelle Pardo, Patricia; Mozer, Matthias Ulrich; Müller, Thomas; Müller, Thomas; Nürnberg, Andreas; Quast, Gunter; Rabbertz, Klaus; Röcker, Steffen; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Strologas, John; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Makovec, Alajos; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Manjit; Kumar, Ramandeep; Mittal, Monika; Nishu, Nishu; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Varun; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Dutta, Dipanwita; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Selvaggi, Giovanna; Sharma, Archana; Silvestris, Lucia; Venditti, Rosamaria; Verwilligen, Piet; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Robutti, Enrico; Tosi, Silvano; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Bellato, Marco; Biasotto, Massimo; Branca, Antonio; Dall'Osso, Martino; Dorigo, Tommaso; Fantinel, Sergio; Fanzago, Federica; Galanti, Mario; Gasparini, Fabrizio; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Vanini, Sara; Zotto, Pierluigi; Zucchetta, Alberto; Zumerle, Gianni; Gabusi, Michele; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fedi, Giacomo; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Soffi, Livia; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Umer, Tomo; Zanetti, Anna; Chang, Sunghyun; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Sakharov, Alexandre; Son, Dong-Chul; Kim, Tae Jeong; Ryu, Min Sang; Kim, Jae Yool; Moon, Dong Ho; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Yoo, Hwi Dong; Choi, Minkyoo; Kim, Ji Hyun; Park, Inkyu; Ryu, Geonmo; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Yu, Intae; Juodagalvis, Andrius; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Casimiro Linares, Edgar; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Reucroft, Steve; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Khurshid, Taimoor; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michał; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Kuznetsova, Ekaterina; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Bunichev, Viacheslav; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Perfilov, Maxim; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Graziano, Alberto; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Marrouche, Jad; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Racz, Attila; Rojo, Juan; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Wollny, Heiner; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Grab, Christoph; Hits, Dmitry; Hoss, Jan; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Marionneau, Matthieu; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Mohr, Niklas; Musella, Pasquale; Nägeli, Christoph; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pauss, Felicitas; Perrozzi, Luca; Peruzzi, Marco; Quittnat, Milena; Rebane, Liis; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Theofilatos, Konstantinos; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Millan Mejias, Barbara; Ngadiuba, Jennifer; Pinna, Deborah; Robmann, Peter; Ronga, Frederic Jean; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Chang, Paoti; Chang, You-Hao; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Liu, Yueh-Feng; Lu, Rong-Shyang; Petrakou, Eleni; Tzeng, Yeng-Ming; Wilken, Rachel; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Guler, Yalcin; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Zorbilmez, Caglar; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Gamsizkan, Halil; Isildak, Bora; Karapinar, Guler; Ocalan, Kadir; Sekmen, Sezen; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Albayrak, Elif Asli; Gülmez, Erhan; Kaya, Mithat; Kaya, Ozlem; Yetkin, Taylan; Cankocak, Kerem; Vardarlı, Fuat Ilkehan; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Sakuma, Tai; Seif El Nasr-storey, Sarah; Senkin, Sergey; Smith, Vincent J; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Williams, Thomas; Womersley, William John; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Burton, Darren; Colling, David; Cripps, Nicholas; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Dunne, Patrick; Ferguson, William; Fulcher, Jonathan; Futyan, David; Hall, Geoffrey; Iles, Gregory; Jarvis, Martyn; Karapostoli, Georgia; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mathias, Bryn; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Raymond, David Mark; Rogerson, Samuel; Rose, Andrew; Seez, Christopher; Sharp, Peter; Tapper, Alexander; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Scarborough, Tara; Wu, Zhenbin; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Lawson, Philip; Richardson, Clint; Rohlf, James; St John, Jason; Sulak, Lawrence; Alimena, Juliette; Berry, Edmund; Bhattacharya, Saptaparna; Christopher, Grant; Cutts, David; Demiragli, Zeynep; Dhingra, Nitish; Ferapontov, Alexey; Garabedian, Alex; Heintz, Ulrich; Kukartsev, Gennadiy; Laird, Edward; Landsberg, Greg; Luk, Michael; Narain, Meenakshi; Segala, Michael; Sinthuprasith, Tutanon; Speer, Thomas; Swanson, Joshua; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Ko, Winston; Lander, Richard; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Rakness, Gregory; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova Rikova, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Sumowidagdo, Suharyo; Wimpenny, Stephen; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Holzner, André; Kelley, Ryan; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Palmer, Christopher; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; Danielson, Thomas; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Incandela, Joe; Justus, Christopher; Mccoll, Nickolas; Richman, Jeffrey; Stuart, David; To, Wing; West, Christopher; Yoo, Jaehyeok; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Pierini, Maurizio; Spiropulu, Maria; Vlimant, Jean-Roch; Wilkinson, Richard; Xie, Si; Zhu, Ren-Yuan; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Iiyama, Yutaro; Paulini, Manfred; Russ, James; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Krohn, Michael; Luiggi Lopez, Eduardo; Nauenberg, Uriel; Smith, James; Stenson, Kevin; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chaves, Jorge; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Ryd, Anders; Salvati, Emmanuele; Skinnari, Louise; Sun, Werner; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Winstrom, Lucas; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hooberman, Benjamin; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Klima, Boaz; Kreis, Benjamin; Kwan, Simon; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mishra, Kalanand; Mrenna, Stephen; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Prokofyev, Oleg; Sexton-Kennedy, Elizabeth; Sharma, Seema; Soha, Aron; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vidal, Richard; Whitbeck, Andrew; Whitmore, Juliana; Yang, Fan; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Carver, Matthew; Curry, David; Das, Souvik; De Gruttola, Michele; Di Giovanni, Gian Piero; Field, Richard D; Fisher, Matthew; Furic, Ivan-Kresimir; Hugon, Justin; Konigsberg, Jacobo; Korytov, Andrey; Kypreos, Theodore; Low, Jia Fu; Matchev, Konstantin; Mei, Hualin; Milenovic, Predrag; Mitselmakher, Guenakh; Muniz, Lana; Rinkevicius, Aurelijus; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Yelton, John; Zakaria, Mohammed; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Hohlmann, Marcus; Kalakhety, Himali; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Kurt, Pelin; O'Brien, Christine; Sandoval Gonzalez, Irving Daniel; Silkworth, Christopher; Turner, Paul; Varelas, Nikos; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Haytmyradov, Maksat; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Rahmat, Rahmat; Sen, Sercan; Tan, Ping; Tiras, Emrah; Wetzel, James; Yi, Kai; Anderson, Ian; Barnett, Bruce Arnold; Blumenfeld, Barry; Bolognesi, Sara; Fehling, David; Gritsan, Andrei; Maksimovic, Petar; Martin, Christopher; Swartz, Morris; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Bruner, Christopher; Gray, Julia; Kenny III, Raymond Patrick; Majumder, Devdatta; Malek, Magdalena; Murray, Michael; Noonan, Daniel; Sanders, Stephen; Sekaric, Jadranka; Stringer, Robert; Wang, Quan; Wood, Jeffrey Scott; Chakaberia, Irakli; Ivanov, Andrew; Kaadze, Ketino; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Saini, Lovedeep Kaur; Skhirtladze, Nikoloz; Svintradze, Irakli; Gronberg, Jeffrey; Lange, David; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Gomez, Jaime; Hadley, Nicholas John; Kellogg, Richard G; Kolberg, Ted; Lu, Ying; Mignerey, Alice; Pedro, Kevin; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Busza, Wit; Cali, Ivan Amos; Chan, Matthew; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Klute, Markus; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Stephans, George; Sumorok, Konstanty; Velicanu, Dragos; Veverka, Jan; Wyslouch, Bolek; Yang, Mingming; Zanetti, Marco; Zhukova, Victoria; Dahmes, Bryan; Gude, Alexander; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Mans, Jeremy; Nourbakhsh, Shervin; Pastika, Nathaniel; Rusack, Roger; Singovsky, Alexander; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Gonzalez Suarez, Rebeca; Keller, Jason; Knowlton, Dan; Kravchenko, Ilya; Lazo-Flores, Jose; Meier, Frank; Ratnikov, Fedor; Snow, Gregory R; Zvada, Marian; Dolen, James; Godshalk, Andrew; Iashvili, Ia; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Hahn, Kristan Allan; Kubik, Andrew; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Velasco, Mayda; Won, Steven; Brinkerhoff, Andrew; Chan, Kwok Ming; Drozdetskiy, Alexey; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Lynch, Sean; Marinelli, Nancy; Musienko, Yuri; Pearson, Tessa; Planer, Michael; Ruchti, Randy; Smith, Geoffrey; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hart, Andrew; Hill, Christopher; Hughes, Richard; Kotov, Khristian; Ling, Ta-Yung; Luo, Wuming; Puigh, Darren; Rodenburg, Marissa; Winer, Brian L; Wolfe, Homer; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Piroué, Pierre; Quan, Xiaohang; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Brownson, Eric; Malik, Sudhir; Mendez, Hector; Ramirez Vargas, Juan Eduardo; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; De Mattia, Marco; Gutay, Laszlo; Hu, Zhen; Jha, Manoj; Jones, Matthew; Jung, Kurt; Kress, Matthew; Leonardo, Nuno; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Zablocki, Jakub; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Ecklund, Karl Matthew; Geurts, Frank JM; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Zabel, James; Betchart, Burton; Bodek, Arie; Covarelli, Roberto; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Garcia-Bellido, Aran; Goldenzweig, Pablo; Han, Jiyeon; Harel, Amnon; Hindrichs, Otto; Khukhunaishvili, Aleko; Korjenevski, Sergey; Petrillo, Gianluca; Vishnevskiy, Dmitry; Ciesielski, Robert; Demortier, Luc; Goulianos, Konstantin; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Kaplan, Steven; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Salur, Sevil; Schnetzer, Steve; Sheffield, David; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Krutelyov, Vyacheslav; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Rose, Anthony; Safonov, Alexei; Suarez, Indara; Tatarinov, Aysen; Ulmer, Keith; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kovitanggoon, Kittikul; Kunori, Shuichi; Lee, Sung Won; Libeiro, Terence; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Sharma, Monika; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Wood, John; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Friis, Evan; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Lazaridis, Christos; Levine, Aaron; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ross, Ian; Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Taylor, Devin; Vuosalo, Carl; Woods, Nathaniel

    2015-04-09

    Measurements of the differential and double-differential Drell-Yan cross sections in the dielectron and dimuon channels are presented. They are based on proton-proton collision data at $\\sqrt{s}$ = 8 TeV recorded with the CMS detector at the LHC and corresponding to an integrated luminosity of 19.7 fb$^{-1} $. The measured inclusive cross section in the Z peak region (60-120 GeV), obtained from the combination of the dielectron and dimuon channels, is 1138 $\\pm$ 8 (exp) $\\pm$ 25 (theo) $\\pm$ 30 (lumi) pb, where the statistical uncertainty is negligible. The differential cross section $\\mathrm{d\\sigma/dm}$ in the dilepton mass range 15 to 2000 GeV is measured and corrected to the full phase space. The double-differential cross section $\\mathrm{d^2\\sigma / dm \\, d|y|}$ is also measured over the mass range 20 to 1500 GeV and absolute dilepton rapidity from 0 to 2.4. In addition, the ratios of the normalized differential cross sections measured at $\\sqrt{s}$ = 7 and 8 TeV are presented. These measurements are com...

  18. Measurement of the differential and double-differential Drell-Yan cross sections in proton-proton collisions at sqrt{s} = 7 TeV

    Energy Technology Data Exchange (ETDEWEB)

    Chatrchyan, Serguei; et al.,

    2013-12-01

    Measurements of the differential and double-differential Drell-Yan cross sections are presented using an integrated luminosity of 4.5(4.8) inverse femtobarns in the dimuon (dielectron) channel of proton-proton collision data recorded with the CMS detector at the LHC at sqrt{s} = 7 TeV. The measured inclusive cross section in the Z-peak region (60-120 GeV) is \\sigma(\\ell \\ell) = 986.4 +/- 0.6 (stat.) +/- 5.9 (exp. syst.) +/- 21.7 (th. syst.) +/- 21.7 (lum.) pb for the combination of the dimuon and dielectron channels. Differential cross sections $d\\sigma/dm$ for the dimuon, dielectron, and combined channels are measured in the mass range 15 to 1500 GeV and corrected to the full phase space. Results are also presented for the measurement of the double-differential cross section d^2\\sigma/dm d |y| in the dimuon channel over the mass range 20 to 1500 GeV and absolute dimuon rapidity from 0 to 2.4. These measurements are compared to the predictions of perturbative QCD calculations at next-to-leading and next-to-next-to-leading orders using various sets of parton distribution functions.

  19. Analysis of the heat transfer in double and triple concentric tube heat exchangers

    Science.gov (United States)

    Rădulescu, S.; Negoiţă, L. I.; Onuţu, I.

    2016-08-01

    The tubular heat exchangers (shell and tube heat exchangers and concentric tube heat exchangers) represent an important category of equipment in the petroleum refineries and are used for heating, pre-heating, cooling, condensation and evaporation purposes. The paper presents results of analysis of the heat transfer to cool a petroleum product in two types of concentric tube heat exchangers: double and triple concentric tube heat exchangers. The cooling agent is water. The triple concentric tube heat exchanger is a modified constructive version of double concentric tube heat exchanger by adding an intermediate tube. This intermediate tube improves the heat transfer by increasing the heat area per unit length. The analysis of the heat transfer is made using experimental data obtained during the tests in a double and triple concentric tube heat exchanger. The flow rates of fluids, inlet and outlet temperatures of water and petroleum product are used in determining the performance of both heat exchangers. Principally, for both apparatus are calculated the overall heat transfer coefficients and the heat exchange surfaces. The presented results shows that triple concentric tube heat exchangers provide better heat transfer efficiencies compared to the double concentric tube heat exchangers.

  20. A spectral study of the elementary step of proton transfer in heterogeneous acid catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Kazanskii, V B

    1977-09-01

    A spectral study of the elementary step of proton transfer in heterogeneous acid catalysis involved a determination of the potential curves of the OH bond in surface hydroxyl groups (e.g., those on silica, NaHY zeolite, or glass) of differing acidity from IR stretching frequency data in the overtone region; a calculation of the activation energies for proton transfer during acid catalysis from the changes in the curve forms after adsorption of various molecules (e.g., water, ammonia, benzene, toluene, xylenes, acetone, and cyclohexane); and a comparison of the IR predictions with quantum-chemical calculations of the potential curves. The results appear to furnish a new criterion for the coordinate of reactions involving Broensted sites: if the activation energy measured during actual catalysis is close to that calculated from the IR stretching data, the reaction proceeds by the stepwise mechanism of acid catalysis; but if these values differ greatly, the reaction involves a concerted mechanism (i.e., activation of the adsorbed molecule without involvement of OH groups). Tables, graphs, and 15 references.

  1. The Effect of Isotopic Substitution on Quantum Proton Transfer Across Short Water Bridges in Biological Systems

    Science.gov (United States)

    Blazejewski, Jacob; Schultz, Chase; Mazzuca, James

    2015-03-01

    Many biological systems utilize water chains to transfer charge over long distances by means of an excess proton. This study examines how quantum effects impact these reactions in a small model system. The model consists of a water molecule situated between an imidazole donor and acceptor group, which simulate a fixed amino acid backbone. A one dimensional energy profile is evaluated using density functional theory at the 6-31G*/B3LYP level, which generates a barrier with a width of 0.6 Å and a height of 20.7 kcal/mol. Quantum transmission probability is evaluated by solving the time dependent Schrödinger equation on a grid. Isotopic effects are examined by performing calculations with both hydrogen and deuterium. The ratio of hydrogen over the deuterium shows a 130-fold increase in transmission probability at low temperatures. This indicates a substantial quantum tunneling effect. The study of higher dimensional systems as well as increasing the number of water molecules in the chain will be necessary to fully describe the proton transfer process. Alma College Provost's Office.

  2. Can membrane-bound carotenoid pigment zeaxanthin carry out a transmembrane proton transfer?

    Science.gov (United States)

    Kupisz, Kamila; Sujak, Agnieszka; Patyra, Magdalena; Trebacz, Kazimierz; Gruszecki, Wiesław I

    2008-10-01

    Polar carotenoid pigment zeaxanthin (beta,beta-carotene-3,3'-diol) incorporated into planar lipid membranes formed with diphytanoyl phosphatidylcholine increases the specific electric resistance of the membrane from ca. 4 to 13 x 10(7) Omega cm2 (at 5 mol% zeaxanthin with respect to lipid). Such an observation is consistent with the well known effect of polar carotenoids in decreasing fluidity and structural stabilization of lipid bilayers. Zeaxanthin incorporated into the lipid membrane at 1 mol% has very small effect on the overall membrane resistance but facilitates equilibration of the transmembrane proton gradient, as demonstrated with the application of the H+-sensitive antimony electrodes. Relatively low changes in the electrical potential suggest that the equilibration process may be associated with a symport/antiport activity or with a transmembrane transfer of the molecules of acid. UV-Vis linear dichroism analysis of multibilayer formed with the same lipid-carotenoid system shows that the transition dipole moment of the pigment molecules forms a mean angle of 21 degrees with respect to the axis normal to the plane of the membrane. This means that zeaxanthin spans the membrane and tends to have its two hydroxyl groups anchored in the opposite polar zones of the membrane. Detailed FTIR analysis of beta-carotene and zeaxanthin indicates that the polyene chain of carotenoids is able to form weak hydrogen bonds with water molecules. Possible molecular mechanisms responsible for proton transport by polyenes are discussed, including direct involvement of the polyene chain in proton transfer and indirect effect of the pigment on physical properties of the membrane.

  3. Generation of quasi-monoenergetic protons from a double-species target driven by the radiation pressure of an ultraintense laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Pae, Ki Hong [Center for Relativistic Laser Science, Institute for Basic Science, Gwangju 61005 (Korea, Republic of); Kim, Chul Min, E-mail: chulmin@gist.ac.kr [Center for Relativistic Laser Science, Institute for Basic Science, Gwangju 61005 (Korea, Republic of); Advanced Photonics Research Institute, Gwangju Institute of Science and Technology, Gwangju 61005 (Korea, Republic of); Nam, Chang Hee, E-mail: chnam@gist.ac.kr [Center for Relativistic Laser Science, Institute for Basic Science, Gwangju 61005 (Korea, Republic of); Department of Physics and Photon Science, Gwangju Institute of Science and Technology, Gwangju 61005 (Korea, Republic of)

    2016-03-15

    In laser-driven proton acceleration, generation of quasi-monoenergetic proton beams has been considered a crucial feature of the radiation pressure acceleration (RPA) scheme, but the required difficult physical conditions have hampered its experimental realization. As a method to generate quasi-monoenergetic protons under experimentally viable conditions, we investigated using double-species targets of controlled composition ratio in order to make protons bunched in the phase space in the RPA scheme. From a modified optimum condition and three-dimensional particle-in-cell simulations, we showed by varying the ion composition ratio of proton and carbon that quasi-monoenergetic protons could be generated from ultrathin plane targets irradiated with a circularly polarized Gaussian laser pulse. The proposed scheme should facilitate the experimental realization of ultrashort quasi-monoenergetic proton beams for unique applications in high field science.

  4. SU-F-BRD-14: Dose Weighted Linear Energy Transfer Analysis of Critical Structures in Proton Therapy of Pediatric Brain Tumor Patients

    Energy Technology Data Exchange (ETDEWEB)

    Pirlepesov, F.; Shin, J.; Moskvin, V. P.; Gray, J.; Hua, C.; Gajjar, A.; Krasin, M. J.; Merchant, T. E.; Farr, J. B. [St. Jude Children’s Research Hospital, Memphis, TN (United States); Li, Z. [University of Florida Proton Therapy Institute, Jacksonville, FL (United States)

    2015-06-15

    Purpose: Dose weighted Linear Energy Transfer (LETd) analysis of critical structures may be useful in understanding the side effects of the proton therapy. The objective is to analyze the differences between LETd and dose distributions in brain tumor patients receiving double scattering proton therapy, to quantify LETd variation in critical organs, and to identify beam arrangements contributing to high LETd in critical organs. Methods: Monte Carlo simulations of 9 pediatric brain tumor patients were performed. The treatment plans were reconstructed with the TOPAS Monte Carlo code to calculate LETd and dose. The beam data were reconstructed proximal to the aperture of the double scattering nozzle. The dose and LETd to target and critical organs including brain stem, optic chiasm, lens, optic nerve, pituitary gland, and hypothalamus were computed for each beam. Results: Greater variability in LETd compared to dose was observed in the brainstem for patients with a variety of tumor types including 5 patients with tumors located in the posterior fossa. Approximately 20%–44% brainstem volume received LETd of 5kev/µm or greater from beams within gantry angles 180°±30° for 5 patients treated with a 3 beam arrangement. Critical organs received higher LETd when located in the vicinity of the beam distal edge. Conclusion: This study presents a novel strategy in the evaluation of the proton treatment impact on critical organs. While the dose to critical organs is confined below the required limits, the LETd may have significant variation. Critical organs in the vicinity of beam distal edge receive higher LETd and depended on beam arrangement, e.g. in posterior fossa tumor treatment, brainstem receive higher LETd from posterior-anterior beams. This study shows importance of the LETd analysis of the radiation impact on the critical organs in proton therapy and may be used to explain clinical imaging observations after therapy.

  5. Cost-effectiveness of single versus double embryo transfer in IVF in relation to female age.

    Science.gov (United States)

    van Loendersloot, Laura L; Moolenaar, Lobke M; van Wely, Madelon; Repping, Sjoerd; Bossuyt, Patrick M; Hompes, Peter G A; van der Veen, Fulco; Mol, Ben Willem J

    2017-07-01

    To evaluate the cost-effectiveness of single embryo transfer followed by an additional frozen-thawed single embryo transfer, if more embryos are available, as compared to double embryo transfer in relation to female age. We used a decision tree model to evaluate the costs from a healthcare provider perspective and the pregnancy rates of two embryo transfer policies: one fresh single embryo transfer followed by an additional frozen-thawed single embryo transfer, if more embryos are available (strategy I), and double embryo transfer (strategy II). The analysis was performed on an intention-to-treat basis. Sensitivity analyses were carried out to evaluate the robustness of our model and to identify which model parameters had the strongest impact on the results. SET followed by an additional frozen-thawed single embryo transfer if available was dominant, less costly and more effective, over DET in women under 32 years. In women aged 32 or older DET was more effective than SET followed by an additional frozen-thawed single embryo transfer if available but also more costly. SET followed by an additional frozen-thawed single embryo transfer should be the preferred strategy in women under 32 undergoing IVF. The choice for SET followed by an additional frozen-thawed single embryo transfer or DET in women aged 32 or older depends on individual patient preferences and on how much society is willing to pay for an extra child. There is a strong need for a randomized clinical trial comparing the cost and effects of SET followed by an additional frozen-thawed single embryo transfer and DET in the latter category of women. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Vibrationally resolved charge transfer for proton collisions with CO and H collisions with CO+

    International Nuclear Information System (INIS)

    Lin, C. Y.; Stancil, P. C.; Li, Y.; Gu, J. P.; Liebermann, H. P.; Buenker, R. J.; Kimura, M.

    2007-01-01

    Electron capture by protons following collisions with carbon monoxide, and the reverse process, is studied with a quantal molecular-orbital coupled-channel method utilizing the infinite order sudden approximation for collision energies between 0.5 and 1000 eV/u. The potential surfaces and couplings, computed with the multireference single- and double-excitation method for a range of H + -CO orientation angles and C-O separations, are adopted in the scattering calculations. Results including vibrationally resolved and orientation-angle-dependent cross sections are presented for a range of CO and CO + vibrational levels. Comparison with experiment is made where possible and the relevance of the reaction in astrophysics and atmospheric physics is discussed

  7. Photoinduced proton transfer coupled with energy transfer: Mechanism of sensitized luminescence of terbium ion by salicylic acid doped in polymer.

    Science.gov (United States)

    Misra, Vinita; Mishra, Hirdyesh

    2008-06-28

    In the present work, excited state intramolecular proton transfer (ESIPT) in salicylic acid (SA) monoanion and subsequent sensitization of Tb(3+) ion in polyvinyl alcohol (PVA) have been studied. The study has been carried out both by steady state and time domain fluorescence measurement techniques at room temperature. It is found that the SA completely ionizes and exists as monoanion in PVA. It exhibits a large Stokes shifted blue emission (10 000 cm(-1)) due to ESIPT and shows a decay time of 6.85 ns. On the other hand, Tb(3+) ion shows a very weak green emission and a decay time of approximately 641 mus in PVA film. Upon incorporating Tb(3+) ion in SA doped PVA film, both intensity and decay time of SA decrease and sensitized emission from Tb(+3) ion along with 3.8 mus rise time is observed. Energy transfer is found to take place both from excited singlet as well as triplet states. A brief description of the properties of the present system from the viewpoint of luminescent solar collector material is addressed.

  8. Theoretical studies of π-electron delocalization and localization on intramolecular proton transfer in the ground state

    Science.gov (United States)

    Peng, Hongliang; Huang, Pengru; Yi, Pinggui; Xu, Fen; Sun, Lixian

    2018-02-01

    Proton transfer processes of 15 benzimidazole compounds are studied by density functional theory methods, and natural orbital energy index (NOEI) is introduced. Here, NOEI and nucleus independent chemical shift (NICS) are applied to estimate the π-electron localization and delocalization, respectively. Proton transfer potential energy surfaces are calculated to explore these processes, and the results show that the changes of the π-electron delocalization of the phenyl (pyridyl) is the main factors for the stability of keto form. There is high correlation between the π-electron delocalization and the proton transfer barrier. When the π-electron localization is considered, the regression increases the correlation coefficient, increasing from 0.9663 to 0.9864. NOEI index is sensitive to π-electron localization; it is a beneficial and useful complement to NICS.

  9. Investigations on the double gas diffusion backing layer for performance improvement of self-humidified proton exchange membrane fuel cells

    International Nuclear Information System (INIS)

    Kong, Im Mo; Jung, Aeri; Kim, Min Soo

    2016-01-01

    Highlights: • The performance of self-humidified PEMFCs can be improved with double GDBL. • The effect of double GDBL on water retention capability and membrane hydration was investigated. • In addition to HFR and EIS measurements, numerical analysis was conducted. • Optimized design of double GDBL for self-humidified PEMFC was investigated. • This study provides an inspiration on how to design the double GDBL. - Abstract: In order to simplify the system configuration and downsize the volume, a proton exchange membrane fuel cell (PEMFC) needs to be operated in a self-humidified mode without any external humidifiers. However, in self-humidified PEMFCs, relatively low cell performance is a problem to be solved. In our previous study, a gas diffusion layer (GDL) containing double gas diffusion backing layer (GDBL) coated by single micro porous layer (MPL) was introduced and its effect on the cell performance was evaluated. In the present study, the effect of the double GDBL was investigated by measuring high frequency resistance (HFR) and electrochemical impedance spectroscopy (EIS). In the experiments, the HFR value was remarkably reduced, while the diameter of semicircle of EIS was increased. It means that the membrane hydration was improved due to enhanced water retention capability of the GDL despite of interrupted gas diffusion. The result of numerical analysis also showed that the water retention capability of GDL can be improved with proper structure design of double GDBL. Based on the result, optimized design of double GDBL for water retention was obtained numerically. The result of this study provides useful information on the structural design of GDBL for self-humidified PEMFCs.

  10. Transfer functions of double- and multiple-cavity Fabry-Perot filters driven by Lorentzian sources.

    Science.gov (United States)

    Marti, J; Capmany, J

    1996-12-20

    We derive expressions for the transfer functions of double- and multiple-cavity Fabry-Perot filters driven by laser sources with Lorentzian spectrum. These are of interest because of their applications in sensing and channel filtering in optical frequency-division multiplexing networks.

  11. DOUBLE-SHELL TANK WASTE TRANSFER LINE ENCASEMENT INTEGRITY ASSESSMENT TECHNOLOGY STUDY

    International Nuclear Information System (INIS)

    BOWER, R.R.

    2006-01-01

    The report provides various alternative methods of performing integrity assessment inspections of buried Hanford Double Shell Tank waste transfer line encasements, and provides method recommendations as an alternative to costly encasement pneumatic leak testing. A schedule for future encasement integrity assessments is also included

  12. A 1D radiative transfer benchmark with polarization via doubling and adding

    Science.gov (United States)

    Ganapol, B. D.

    2017-11-01

    Highly precise numerical solutions to the radiative transfer equation with polarization present a special challenge. Here, we establish a precise numerical solution to the radiative transfer equation with combined Rayleigh and isotropic scattering in a 1D-slab medium with simple polarization. The 2-Stokes vector solution for the fully discretized radiative transfer equation in space and direction derives from the method of doubling and adding enhanced through convergence acceleration. Updates to benchmark solutions found in the literature to seven places for reflectance and transmittance as well as for angular flux follow. Finally, we conclude with the numerical solution in a partially randomly absorbing heterogeneous medium.

  13. Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.

    Science.gov (United States)

    Anglada, Josep M; Crehuet, Ramon; Adhikari, Sarju; Francisco, Joseph S; Xia, Yu

    2018-02-14

    Hydropersulfides (RSSH) are highly reactive as nucleophiles and hydrogen atom transfer reagents. These chemical properties are believed to be key for them to act as antioxidants in cells. The reaction involving the radical species and the disulfide bond (S-S) in RSSH, a known redox-active group, however, has been scarcely studied, resulting in an incomplete understanding of the chemical nature of RSSH. We have performed a high-level theoretical investigation on the reactions of the hydroxyl radical (˙OH) toward a set of RSSH (R = -H, -CH 3 , -NH 2 , -C(O)OH, -CN, and -NO 2 ). The results show that S-S cleavage and H-atom abstraction are the two competing channels. The electron inductive effect of R induces selective ˙OH substitution at one sulfur atom upon S-S cleavage, forming RSOH and ˙SH for the electron donating groups (EDGs), whereas producing HSOH and ˙SR for the electron withdrawing groups (EWGs). The H-Atom abstraction by ˙OH follows a classical hydrogen atom transfer (hat) mechanism, producing RSS˙ and H 2 O. Surprisingly, a proton-coupled electron transfer (pcet) process also occurs for R being an EDG. Although for RSSH having EWGs hat is the leading channel, S-S cleavage can be competitive or even dominant for the EDGs. The overall reactivity of RSSH toward ˙OH attack is greatly enhanced with the presence of an EDG, with CH 3 SSH being the most reactive species found in this study (overall rate constant: 4.55 × 10 12 M -1 s -1 ). Our results highlight the complexity in RSSH reaction chemistry, the extent of which is closely modulated by the inductive effect of the substituents in the case of the oxidation by hydroxyl radicals.

  14. Measurement and investigation of proton irradiation-induced charge transfer inefficiency in PPD CIS at different integration times

    Science.gov (United States)

    Xue, Yuanyuan; Wang, Zujun; Zhang, Fengqi; Bian, Jingying; Yao, Zhibin; He, Baoping; Liu, Minbo; Sheng, Jiangkun; Ma, Wuying; Dong, Guantao; Jin, Junshan

    2018-04-01

    Charge transfer inefficiency (CTI) is an important parameter for photodiode (PPD) CMOS image sensors (CISs). A test system was built and used to measure the CTI of PPD CIS devices at different integration times. The radiation effects of 3 MeV and 10 MeV protons on the CTI were investigated. The experiments were carried out at the EN Tandem Van de Graaff accelerator at proton fluences in the range 1010 to 1011 p/cm2. The CTI was measured within the 2 h following proton radiations. The dependence of CTI on integration time, proton energy and fluence were investigated. The CTI was observed to increase after proton irradiation: with the effect of irradiation with 3 MeV proton being more severe than that with 10 MeV protons. The CTI was also observed to decrease with increasing integration time, which is thought to be related to the charge density in the space charge region (SCR) of the CIS devices. This work has provided a simple method to measure the CTI and helped us to understand proton radiation effects on the CTI of PPD CISs.

  15. Double-trap measurement of the proton magnetic moment at 0.3 parts per billion precision.

    Science.gov (United States)

    Schneider, Georg; Mooser, Andreas; Bohman, Matthew; Schön, Natalie; Harrington, James; Higuchi, Takashi; Nagahama, Hiroki; Sellner, Stefan; Smorra, Christian; Blaum, Klaus; Matsuda, Yasuyuki; Quint, Wolfgang; Walz, Jochen; Ulmer, Stefan

    2017-11-24

    Precise knowledge of the fundamental properties of the proton is essential for our understanding of atomic structure as well as for precise tests of fundamental symmetries. We report on a direct high-precision measurement of the magnetic moment μ p of the proton in units of the nuclear magneton μ N The result, μ p = 2.79284734462 (±0.00000000082) μ N , has a fractional precision of 0.3 parts per billion, improves the previous best measurement by a factor of 11, and is consistent with the currently accepted value. This was achieved with the use of an optimized double-Penning trap technique. Provided a similar measurement of the antiproton magnetic moment can be performed, this result will enable a test of the fundamental symmetry between matter and antimatter in the baryonic sector at the 10 -10 level. Copyright © 2017, American Association for the Advancement of Science.

  16. Single and double spin asymmetries for deeply virtual Compton scattering measured with CLAS and a longitudinally polarized proton target

    Science.gov (United States)

    Pisano, S.; Biselli, A.; Niccolai, S.; Seder, E.; Guidal, M.; Mirazita, M.; Adhikari, K. P.; Adikaram, D.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Bosted, P.; Briscoe, B.; Brock, J.; Brooks, W. K.; Burkert, V. D.; Carlin, C.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Colaneri, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Cortes, O.; Crabb, D. G.; Crede, V.; D'Angelo, A.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fersch, R.; Filippi, A.; Fleming, J. A.; Fradi, A.; Garillon, B.; Garçon, M.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hafidi, K.; Hanretty, C.; Hattawy, M.; Hicks, K.; Holtrop, M.; Hughes, S. M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jiang, X.; Jo, H. S.; Joo, K.; Joosten, S.; Keith, C. D.; Keller, D.; Kim, A.; Kim, W.; Klein, F. J.; Kubarovsky, V.; Kuhn, S. E.; Lenisa, P.; Livingston, K.; Lu, H. Y.; MacCormick, M.; MacGregor, I. J. D.; Mayer, M.; McKinnon, B.; Meekins, D. G.; Meyer, C. A.; Mokeev, V.; Montgomery, R. A.; Moody, C. I.; Munoz Camacho, C.; Nadel-Turonski, P.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Phelps, W.; Phillips, J. J.; Pogorelko, O.; Price, J. W.; Procureur, S.; Prok, Y.; Puckett, A. J. R.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Sabatié, F.; Salgado, C.; Schott, D.; Schumacher, R. A.; Skorodumina, I.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Sparveris, N.; Stepanyan, S.; Stoler, P.; Strauch, S.; Sytnik, V.; Tian, Ye; Tkachenko, S.; Turisini, M.; Ungaro, M.; Voutier, E.; Walford, N. K.; Watts, D. P.; Wei, X.; Weinstein, L. B.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.; CLAS Collaboration

    2015-03-01

    Single-beam, single-target, and double spin asymmetries for hard exclusive electroproduction of a photon on the proton e →p →→e'p'γ are presented. The data were taken at Jefferson Lab using the CEBAF large acceptance spectrometer and a longitudinally polarized NH3 14 target. The three asymmetries were measured in 165 four-dimensional kinematic bins, covering the widest kinematic range ever explored simultaneously for beam and target-polarization observables in the valence quark region. The kinematic dependences of the obtained asymmetries are discussed and compared to the predictions of models of generalized parton distributions. The measurement of three DVCS spin observables at the same kinematic points allows a quasi-model-independent extraction of the imaginary parts of the H and H ˜ Compton form factors, which give insight into the electric and axial charge distributions of valence quarks in the proton.

  17. Single and double spin asymmetries for deeply virtual Compton scattering measured with CLAS and a longitudinally polarized proton target

    Energy Technology Data Exchange (ETDEWEB)

    Pisano, S.; Biselli, A.; Niccolai, S.; Seder, E.; Guidal, M.; Mirazita, M.; Adhikari, K. P.; Adikaram, D.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Bosted, P.; Briscoe, B.; Brock, J.; Brooks, W. K.; Burkert, V. D.; Carlin, C.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Colaneri, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Cortes, O.; Crabb, D. G.; Crede, V.; D' Angelo, A.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fersch, R.; Filippi, A.; Fleming, J. A.; Fradi, A.; Garillon, B.; Garcon, M.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hafidi, K.; Hanretty, C.; Hattawy, M.; Hicks, K.; Holtrop, M.; Hughes, S. M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jiang, X.; Jo, H. S.; Joo, K.; Joosten, S.; Keith, C. D.; Keller, D.; Kim, A.; Kim, W.; Klein, F. J.; Kubarovsky, V.; Kuhn, S. E.; Lenisa, P.; Livingston, K.; Lu, H. Y.; MacCormick, M.; MacGregor, Ian J. D.; Mayer, M.; McKinnon, B.; Meekins, D. G.; Meyer, C. A.; Mokeev, V.; Montgomery, R. A.; Moody, C. I.; Munoz Camacho, C.; Nadel-Turonski, P.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Phelps, W.; Phillips, J. J.; Pogorelko, O.; Price, J. W.; Procureur, S.; Prok, Y.; Puckett, A. J. R.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Sabatie, F.; Salgado, C.; Schott, D.; Schumacher, R. A.; Skorodumina, I.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Sparveris, N.; Stepanyan, S.; Stoler, P.; Strauch, S.; Sytnik, V.; Tian, Ye; Tkachenko, S.; Turisini, M.; Ungaro, M.; Voutier, E.; Walford, N. K.; Watts, D. P.; Wei, X.; Weinstein, L. B.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.

    2015-03-19

    Single-beam, single-target, and double-spin asymmetries for hard exclusive photon production on the proton e→p→e'p'γ are presented. The data were taken at Jefferson Lab using the CLAS detector and a longitudinally polarized 14NH3 target. The three asymmetries were measured in 165 4-dimensional kinematic bins, covering the widest kinematic range ever explored simultaneously for beam and target-polarization observables in the valence quark region. The kinematic dependences of the obtained asymmetries are discussed and compared to the predictions of models of Generalized Parton Distributions. As a result, the measurement of three DVCS spin observables at the same kinematic points allows a quasi-model-independent extraction of the imaginary parts of the H and H~ Compton Form Factors, which give insight into the electric and axial charge distributions of valence quarks in the proton.

  18. Evidence for a Proton Transfer Network and a Required Persulfide-Bond-Forming Cysteine Residue in Ni-Containing Carbon Monoxide Dehydrogenases

    International Nuclear Information System (INIS)

    Eun Jin Kim; Jian Feng; Bramlett, Matthew R.; Lindahl, Paul A.

    2004-01-01

    OAK-B135 Carbon monoxide dehydrogenase from Moorella thermoacetica catalyzes the reversible oxidation of CO to CO2 at a nickel-iron-sulfur active-site called the C-cluster. Mutants of a proposed proton transfer pathway and of a cysteine residue recently found to form a persulfide bond with the C-cluster were characterized. Four semi-conserved histidine residues were individually mutated to alanine. His116 and His122 were essential to catalysis, while His113 and His119 attenuated catalysis but were not essential. Significant activity was ''rescued'' by a double mutant where His116 was replaced by Ala and His was also introduced at position 115. Activity was also rescued in double mutants where His122 was replaced by Ala and His was simultaneously introduced at either position 121 or 123. Activity was also ''rescued'' by replacing His with Cys at position 116. Mutation of conserved Lys587 near the C-cluster attenuated activity but did not eliminate it. Activity was virtually abolished in a double mutant where Lys587 and His113 were both changed to Ala. Mutations of conserved Asn284 also attenuated activity. These effects suggest the presence of a network of amino acid residues responsible for proton transfer rather than a single linear pathway. The Ser mutant of the persulfide-forming Cys316 was essentially inactive and displayed no EPR signals originating from the C-cluster. Electronic absorption and metal analysis suggests that the C-cluster is absent in this mutant. The persulfide bond appears to be essential for either the assembly or stability of the C-cluster, and/or for eliciting the redox chemistry of the C-cluster required for catalytic activity

  19. Proton-transfer lasers based on solid copolymers of modified 2-(2'-hydroxyphenyl)benzimidazoles with methacrylate monomers

    Science.gov (United States)

    Costela, A.; García-Moreno, I.; Mallavia, Ricardo; Amat-Guerri, F.; Barroso, J.; Sastre, R.

    1998-06-01

    We report on the lasing action of two newly synthesized 2-(2'-hydroxyphenyl) benzimidazole derivatives copolymerized with methyl methacrylate. The laser samples were transversely pumped with a N 2 laser at 337 nm. The influence on the proton-transfer laser performance of the distance between the chromophore group and the polymeric main chain and of the rigidity of the polymeric host matrix, were studied. Significant increases in lasing efficiency and photostability are demonstrated for some of the new materials, as compared to those previously obtained with related proton-transfer dyes also covalently bound to methacrylic monomers.

  20. Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction.

    Science.gov (United States)

    Zhang, Jiaxu; Xie, Jing; Hase, William L

    2015-12-17

    Direct chemical dynamics simulations, at collision energies Erel of 0.32 and 1.53 eV, were performed to obtain an atomistic understanding of the F(-) + CH3I reaction dynamics. There is only the F(-) + CH3I → CH3F + I(-) bimolecular nucleophilic substitution SN2 product channel at 0.32 eV. Increasing Erel to 1.53 eV opens the endothermic F(-) + CH3I → HF + CH2I(-) proton transfer reaction, which is less competitive than the SN2 reaction. The simulations reveal proton transfer occurs by two direct atomic-level mechanisms, rebound and stripping, and indirect mechanisms, involving formation of the F(-)···HCH2I complex and the roundabout. For the indirect trajectories all of the CH2I(-) is formed with zero-point energy (ZPE), while for the direct trajectories 50% form CH2I(-) without ZPE. Without a ZPE constraint for CH2I(-), the reaction cross sections for the rebound, stripping, and indirect mechanisms are 0.2 ± 0.1, 1.2 ± 0.4, and 0.7 ± 0.2 Å(2), respectively. Discarding trajectories that do not form CH2I(-) with ZPE reduces the rebound and stripping cross sections to 0.1 ± 0.1 and 0.7 ± 0.5 Å(2). The HF product is formed rotationally and vibrationally unexcited. The average value of J is 2.6 and with histogram binning n = 0. CH2I(-) is formed rotationally excited. The partitioning between CH2I(-) vibration and HF + CH2I(-) relative translation energy depends on the treatment of CH2I(-) ZPE. Without a CH2I(-) ZPE constraint the energy partitioning is primarily to relative translation with little CH2I(-) vibration. With a ZPE constraint, energy partitioning to CH2I(-) rotation, CH2I(-) vibration, and relative translation are statistically the same. The overall F(-) + CH3I rate constant at Erel of both 0.32 and 1.53 eV is in good agreement with experiment and negligibly affected by the treatment of CH2I(-) ZPE, since the SN2 reaction is the major contributor to the total reaction rate constant. The potential energy surface and reaction dynamics for F

  1. Double agents and secret agents: the emerging fields of exogenous chemical exchange saturation transfer and T2-exchange magnetic resonance imaging contrast agents for molecular imaging.

    Science.gov (United States)

    Daryaei, Iman; Pagel, Mark D

    2015-01-01

    Two relatively new types of exogenous magnetic resonance imaging contrast agents may provide greater impact for molecular imaging by providing greater specificity for detecting molecular imaging biomarkers. Exogenous chemical exchange saturation transfer (CEST) agents rely on the selective saturation of the magnetization of a proton on an agent, followed by chemical exchange of a proton from the agent to water. The selective detection of a biomarker-responsive CEST signal and an unresponsive CEST signal, followed by the ratiometric comparison of these signals, can improve biomarker specificity. We refer to this improvement as a "double-agent" approach to molecular imaging. Exogenous T 2 -exchange agents also rely on chemical exchange of protons between the agent and water, especially with an intermediate rate that lies between the slow exchange rates of CEST agents and the fast exchange rates of traditional T 1 and T 2 agents. Because of this intermediate exchange rate, these agents have been relatively unknown and have acted as "secret agents" in the contrast agent research field. This review exposes these secret agents and describes the merits of double agents through examples of exogenous agents that detect enzyme activity, nucleic acids and gene expression, metabolites, ions, redox state, temperature, and pH. Future directions are also provided for improving both types of contrast agents for improved molecular imaging and clinical translation. Therefore, this review provides an overview of two new types of exogenous contrast agents that are becoming useful tools within the armamentarium of molecular imaging.

  2. Induction and Rejoining of DNA Double Strand Breaks Assessed by H2AX Phosphorylation in Melanoma Cells Irradiated with Proton and Lithium Beams

    International Nuclear Information System (INIS)

    Ibanez, Irene L.; Bracalente, Candelaria; Molinari, Beatriz L.; Palmieri, Monica A.; Policastro, Lucia; Kreiner, Andres J.; Burlon, Alejandro A.; Valda, Alejandro; Navalesi, Daniela; Davidson, Jorge; Davidson, Miguel; Vazquez, Monica; Ozafran, Mabel; Duran, Hebe

    2009-01-01

    Purpose: The aim of this study was to evaluate the induction and rejoining of DNA double strand breaks (DSBs) in melanoma cells exposed to low and high linear energy transfer (LET) radiation. Methods and Materials: DSBs and survival were determined as a function of dose in melanoma cells (B16-F0) irradiated with monoenergetic proton and lithium beams and with a gamma source. Survival curves were obtained by clonogenic assay and fitted to the linear-quadratic model. DSBs were evaluated by the detection of phosphorylated histone H2AX (γH2AX) foci at 30 min and 6 h post-irradiation. Results: Survival curves showed the increasing effectiveness of radiation as a function of LET. γH2AX labeling showed an increase in the number of foci vs. dose for all the radiations evaluated. A decrease in the number of foci was found at 6 h post-irradiation for low LET radiation, revealing the repair capacity of DSBs. An increase in the size of γH2AX foci in cells irradiated with lithium beams was found, as compared with gamma and proton irradiations, which could be attributed to the clusters of DSBs induced by high LET radiation. Foci size increased at 6 h post-irradiation for lithium and proton irradiations in relation with persistent DSBs, showing a correlation with surviving fraction. Conclusions: Our results showed the response of B16-F0 cells to charged particle beams evaluated by the detection of γH2AX foci. We conclude that γH2AX foci size is an accurate parameter to correlate the rejoining of DSBs induced by different LET radiations and radiosensitivity.

  3. Involvement of a cytosine side chain in proton transfer in the rate-determining step of ribozyme self-cleavage

    Science.gov (United States)

    Shih, I-hung; Been, Michael D.

    2001-01-01

    Ribozymes of hepatitis delta virus have been proposed to use an active-site cytosine as an acid-base catalyst in the self-cleavage reaction. In this study, we have examined the role of cytosine in more detail with the antigenomic ribozyme. Evidence that proton transfer in the rate-determining step involved cytosine 76 (C76) was obtained from examining cleavage activity of the wild-type and imidazole buffer-rescued C76-deleted (C76Δ) ribozymes in D2O and H2O. In both reactions, a similar kinetic isotope effect and shift in the apparent pKa indicate that the buffer is functionally substituting for the side chain in proton transfer. Proton inventory of the wild-type reaction supported a mechanism of a single proton transfer at the transition state. This proton transfer step was further characterized by exogenous base rescue of a C76Δ mutant with cytosine and imidazole analogues. For the imidazole analogues that rescued activity, the apparent pKa of the rescue reaction, measured under kcat/KM conditions, correlated with the pKa of the base. From these data a Brønsted coefficient (β) of 0.51 was determined for the base-rescued reaction of C76Δ. This value is consistent with that expected for proton transfer in the transition state. Together, these data provide strong support for a mechanism where an RNA side chain participates directly in general acid or general base catalysis of the wild-type ribozyme to facilitate RNA cleavage. PMID:11171978

  4. Formaldehyde measurements by Proton transfer reaction – Mass Spectrometry (PTR-MS: correction for humidity effects

    Directory of Open Access Journals (Sweden)

    A. Vlasenko

    2010-08-01

    Full Text Available Formaldehyde measurements can provide useful information about photochemical activity in ambient air, given that HCHO is formed via numerous oxidation processes. Proton transfer reaction mass spectrometry (PTR-MS is an online technique that allows measurement of VOCs at the sub-ppbv level with good time resolution. PTR-MS quantification of HCHO is hampered by the humidity dependence of the instrument sensitivity, with higher humidity leading to loss of PTR-MS signal. In this study we present an analytical, first principles approach to correct the PTR-MS HCHO signal according to the concentration of water vapor in sampled air. The results of the correction are validated by comparison of the PTR-MS results to those from a Hantzsch fluorescence monitor which does not have the same humidity dependence. Results are presented for an intercomparison made during a field campaign in rural Ontario at Environment Canada's Centre for Atmospheric Research Experiments.

  5. Measurement of the double-differential inclusive jet cross section in proton-proton collisions at √{s} = 13 {TeV}

    Science.gov (United States)

    Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Erö, J.; Flechl, M.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; König, A.; Krätschmer, I.; Liko, D.; Matsushita, T.; Mikulec, I.; Rabady, D.; Rad, N.; Rahbaran, B.; Rohringer, H.; Schieck, J.; Strauss, J.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Lauwers, J.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Abu Zeid, S.; Blekman, F.; D'Hondt, J.; Daci, N.; De Bruyn, I.; Deroover, K.; Heracleous, N.; Lowette, S.; Moortgat, S.; Moreels, L.; Olbrechts, A.; Python, Q.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Parijs, I.; Brun, H.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Delannoy, H.; Fasanella, G.; Favart, L.; Goldouzian, R.; Grebenyuk, A.; Karapostoli, G.; Lenzi, T.; Léonard, A.; Luetic, J.; Maerschalk, T.; Marinov, A.; Randle-Conde, A.; Seva, T.; Vander Velde, C.; Vanlaer, P.; Yonamine, R.; Zenoni, F.; Zhang, F.; Cimmino, A.; Cornelis, T.; Dobur, D.; Fagot, A.; Garcia, G.; Gul, M.; Mccartin, J.; Poyraz, D.; Salva, S.; Schöfbeck, R.; Tytgat, M.; Van Driessche, W.; Yazgan, E.; Zaganidis, N.; Beluffi, C.; Bondu, O.; Brochet, S.; Bruno, G.; Caudron, A.; Ceard, L.; Visscher, S. De; Delaere, C.; Delcourt, M.; Forthomme, L.; Francois, B.; Giammanco, A.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Magitteri, A.; Mertens, A.; Musich, M.; Nuttens, C.; Piotrzkowski, K.; Quertenmont, L.; Selvaggi, M.; Vidal Marono, M.; Wertz, S.; Beliy, N.; Aldá Júnior, W. L.; Alves, F. L.; Alves, G. A.; Brito, L.; Hamer, M.; Hensel, C.; Moraes, A.; Pol, M. E.; Rebello Teles, P.; Belchior Batista Das Chagas, E.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; Da Silveira, G. G.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Huertas Guativa, L. M.; Malbouisson, H.; Matos Figueiredo, D.; Mora Herrera, C.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Ahuja, S.; Bernardes, C. A.; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Moon, C. S.; Novaes, S. F.; Padula, Sandra S.; Romero Abad, D.; Ruiz Vargas, J. C.; Aleksandrov, A.; Hadjiiska, R.; Iaydjiev, P.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Vutova, M.; Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.; Fang, W.; Ahmad, M.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Chen, Y.; Cheng, T.; Du, R.; Jiang, C. H.; Leggat, D.; Liu, Z.; Romeo, F.; Shaheen, S. M.; Spiezia, A.; Tao, J.; Wang, C.; Wang, Z.; Zhang, H.; Zhao, J.; Asawatangtrakuldee, C.; Ban, Y.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Xu, Z.; Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; González Hernández, C. F.; Ruiz Alvarez, J. D.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Puljak, I.; Ribeiro Cipriano, P. M.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Ferencek, D.; Kadija, K.; Micanovic, S.; Sudic, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Rykaczewski, H.; Finger, M.; Finger, M.; Carrera Jarrin, E.; Elgammal, S.; Mohamed, A.; Mohammed, Y.; Salama, E.; Calpas, B.; Kadastik, M.; Murumaa, M.; Perrini, L.; Raidal, M.; Tiko, A.; Veelken, C.; Eerola, P.; Pekkanen, J.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Peltola, T.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Ghosh, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Kucher, I.; Locci, E.; Machet, M.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Zghiche, A.; Abdulsalam, A.; Antropov, I.; Baffioni, S.; Beaudette, F.; Busson, P.; Cadamuro, L.; Chapon, E.; Charlot, C.; Davignon, O.; Granier de Cassagnac, R.; Jo, M.; Lisniak, S.; Miné, P.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Ortona, G.; Paganini, P.; Pigard, P.; Regnard, S.; Salerno, R.; Sirois, Y.; Strebler, T.; Yilmaz, Y.; Zabi, A.; Agram, J.-L.; Andrea, J.; Aubin, A.; Bloch, D.; Brom, J.-M.; Buttignol, M.; Chabert, E. C.; Chanon, N.; Collard, C.; Conte, E.; Coubez, X.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Le Bihan, A.-C.; Merlin, J. A.; Skovpen, K.; Van Hove, P.; Gadrat, S.; Beauceron, S.; Bernet, C.; Boudoul, G.; Bouvier, E.; Carrillo Montoya, C. A.; Chierici, R.; Contardo, D.; Courbon, B.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouzevitch, M.; Grenier, G.; Ille, B.; Lagarde, F.; Laktineh, I. B.; Lethuillier, M.; Mirabito, L.; Pequegnot, A. L.; Perries, S.; Popov, A.; Sabes, D.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Khvedelidze, A.; Lomidze, D.; Autermann, C.; Beranek, S.; Feld, L.; Heister, A.; Kiesel, M. K.; Klein, K.; Lipinski, M.; Ostapchuk, A.; Preuten, M.; Raupach, F.; Schael, S.; Schomakers, C.; Schulte, J. F.; Schulz, J.; Verlage, T.; Weber, H.; Zhukov, V.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Endres, M.; Erdmann, M.; Erdweg, S.; Esch, T.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Knutzen, S.; Merschmeyer, M.; Meyer, A.; Millet, P.; Mukherjee, S.; Olschewski, M.; Padeken, K.; Papacz, P.; Pook, T.; Radziej, M.; Reithler, H.; Rieger, M.; Scheuch, F.; Sonnenschein, L.; Teyssier, D.; Thüer, S.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Hoehle, F.; Kargoll, B.; Kress, T.; Künsken, A.; Lingemann, J.; Nehrkorn, A.; Nowack, A.; Nugent, I. M.; Pistone, C.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Asin, I.; Beernaert, K.; Behnke, O.; Behrens, U.; Bin Anuar, A. A.; Borras, K.; Campbell, A.; Connor, P.; Contreras-Campana, C.; Costanza, F.; Diez Pardos, C.; Dolinska, G.; Eckerlin, G.; Eckstein, D.; Gallo, E.; Garay Garcia, J.; Geiser, A.; Gizhko, A.; Grados Luyando, J. M.; Gunnellini, P.; Harb, A.; Hauk, J.; Hempel, M.; Jung, H.; Kalogeropoulos, A.; Karacheban, O.; Kasemann, M.; Keaveney, J.; Kieseler, J.; Kleinwort, C.; Korol, I.; Lange, W.; Lelek, A.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Mankel, R.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Ntomari, E.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Roland, B.; Sahin, M. Ö.; Saxena, P.; Schoerner-Sadenius, T.; Seitz, C.; Spannagel, S.; Stefaniuk, N.; Trippkewitz, K. D.; Van Onsem, G. P.; Walsh, R.; Wissing, C.; Blobel, V.; Centis Vignali, M.; Draeger, A. R.; Dreyer, T.; Garutti, E.; Goebel, K.; Gonzalez, D.; Haller, J.; Hoffmann, M.; Höing, R. S.; Junkes, A.; Klanner, R.; Kogler, R.; Kovalchuk, N.; Lapsien, T.; Lenz, T.; Marchesini, I.; Marconi, D.; Meyer, M.; Niedziela, M.; Nowatschin, D.; Ott, J.; Pantaleo, F.; Peiffer, T.; Perieanu, A.; Poehlsen, J.; Sander, C.; Scharf, C.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schumann, S.; Schwandt, J.; Stadie, H.; Steinbrück, G.; Stober, F. M.; Stöver, M.; Tholen, H.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Vormwald, B.; Barth, C.; Baus, C.; Berger, J.; Butz, E.; Chwalek, T.; Colombo, F.; De Boer, W.; Dierlamm, A.; Fink, S.; Friese, R.; Giffels, M.; Gilbert, A.; Haitz, D.; Hartmann, F.; Heindl, S. M.; Husemann, U.; Katkov, I.; Kornmayer, A.; Lobelle Pardo, P.; Maier, B.; Mildner, H.; Mozer, M. U.; Müller, T.; Müller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Röcker, S.; Roscher, F.; Schröder, M.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Wöhrmann, C.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Topsis-Giotis, I.; Agapitos, A.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Tziaferi, E.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Loukas, N.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Filipovic, N.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Karancsi, J.; Molnar, J.; Szillasi, Z.; Bartók, M.; Makovec, A.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Bahinipati, S.; Choudhury, S.; Mal, P.; Mandal, K.; Nayak, A.; Sahoo, D. K.; Sahoo, N.; Swain, S. K.; Bansal, S.; Beri, S. B.; Bhatnagar, V.; Chawla, R.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, A.; Kaur, M.; Kumar, R.; Mehta, A.; Mittal, M.; Singh, J. B.; Walia, G.; Kumar, Ashok; Bhardwaj, A.; Choudhary, B. C.; Garg, R. B.; Keshri, S.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Nishu, N.; Ranjan, K.; Sharma, R.; Sharma, V.; Bhattacharya, R.; Bhattacharya, S.; Chatterjee, K.; Dey, S.; Dutt, S.; Dutta, S.; Ghosh, S.; Majumdar, N.; Modak, A.; Mondal, K.; Mukhopadhyay, S.; Nandan, S.; Purohit, A.; Roy, A.; Roy, D.; Roy Chowdhury, S.; Sarkar, S.; Sharan, M.; Thakur, S.; Behera, P. K.; Chudasama, R.; Dutta, D.; Jha, V.; Kumar, V.; Mohanty, A. K.; Netrakanti, P. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Bhowmik, S.; Dewanjee, R. K.; Ganguly, S.; Kumar, S.; Maity, M.; Parida, B.; Sarkar, T.; Aziz, T.; Dugad, S.; Kole, G.; Mahakud, B.; Mitra, S.; Mohanty, G. B.; Sur, N.; Sutar, B.; Banerjee, S.; Guchait, M.; Jain, Sa.; Majumder, G.; Mazumdar, K.; Wickramage, N.; Chauhan, S.; Dube, S.; Kapoor, A.; Kothekar, K.; Rane, A.; Sharma, S.; Bakhshiansohi, H.; Behnamian, H.; Chenarani, S.; Eskandari Tadavani, E.; Etesami, S. M.; Fahim, A.; Khakzad, M.; Mohammadi Najafabadi, M.; Naseri, M.; Paktinat Mehdiabadi, S.; Rezaei Hosseinabadi, F.; Safarzadeh, B.; Zeinali, M.; Felcini, M.; Grunewald, M.; Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Silvestris, L.; Venditti, R.; Abbiendi, G.; Battilana, C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Albergo, S.; Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Viliani, L.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Primavera, F.; Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.; Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; De Nardo, G.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Sciacca, C.; Thyssen, F.; Azzi, P.; Bacchetta, N.; Bellato, M.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Carvalho Antunes De Oliveira, A.; Checchia, P.; Dall'Osso, M.; De Castro Manzano, P.; Dorigo, T.; Gasparini, U.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Passaseo, M.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Ventura, S.; Zanetti, M.; Zotto, P.; Zucchetta, A.; Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.; Alunni Solestizi, L.; Bilei, G. M.; Ciangottini, D.; Fanò, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Barone, L.; Cavallari, F.; Cipriani, M.; D'imperio, G.; Del Re, D.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bartosik, N.; Bellan, R.; Biino, C.; Cartiglia, N.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Pinna Angioni, G. L.; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Shchelina, K.; Sola, V.; Solano, A.; Staiano, A.; Traczyk, P.; Belforte, S.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; La Licata, C.; Schizzi, A.; Zanetti, A.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Lee, S.; Lee, S. 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H.; Sung, K.; Trovato, M.; Velasco, M.; Dev, N.; Hildreth, M.; Hurtado Anampa, K.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.; Alimena, J.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Francis, B.; Hart, A.; Hill, C.; Hughes, R.; Ji, W.; Liu, B.; Luo, W.; Puigh, D.; Winer, B. L.; Wulsin, H. W.; Cooperstein, S.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Luo, J.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Palmer, C.; Piroué, P.; Stickland, D.; Tully, C.; Zuranski, A.; Malik, S.; Barker, A.; Barnes, V. E.; Benedetti, D.; Folgueras, S.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Jung, K.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Sun, J.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.; Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. t.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.; Chou, J. P.; Contreras-Campana, E.; Gershtein, Y.; Gómez Espinosa, T. A.; Halkiadakis, E.; Heindl, M.; Hidas, D.; Hughes, E.; Kaplan, S.; Kunnawalkam Elayavalli, R.; Kyriacou, S.; Lath, A.; Nash, K.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Foerster, M.; Heideman, J.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.; Bouhali, O.; Castaneda Hernandez, A.; Celik, A.; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Juska, E.; Kamon, T.; Krutelyov, V.; Mueller, R.; Pakhotin, Y.; Patel, R.; Perloff, A.; Perniè, L.; Rathjens, D.; Rose, A.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Undleeb, S.; Volobouev, I.; Wang, Z.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Melo, A.; Ni, H.; Sheldon, P.; Tuo, S.; Velkovska, J.; Xu, Q.; Arenton, M. W.; Barria, P.; Cox, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Xia, F.; Clarke, C.; Harr, R.; Karchin, P. E.; Lamichhane, P.; Sturdy, J.; Belknap, D. A.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Hervé, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Savin, A.; Sharma, A.; Smith, N.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Woods, N.; CMS Collaboration

    2016-08-01

    A measurement of the double-differential inclusive jet cross section as a function of jet transverse momentum pT and absolute jet rapidity |y | is presented. The analysis is based on proton-proton collisions collected by the CMS experiment at the LHC at a centre-of-mass energy of 13 {TeV}. The data samples correspond to integrated luminosities of 71 and 44 {pb}^ {-1} for |y |quantum chromodynamics at next-to-leading order precision, complemented with electroweak and nonperturbative corrections, are used to compute the absolute scale and the shape of the inclusive jet cross section. The cross section difference in R, when going to a smaller jet size of 0.4, is best described by Monte Carlo event generators with next-to-leading order predictions matched to parton showering, hadronisation, and multiparton interactions. In the phase space accessible with the new data, this measurement provides a first indication that jet physics is as well understood at √{s}=13 {TeV} as at smaller centre-of-mass energies.

  6. Measurement of the double-differential inclusive jet cross section in proton-proton collisions at $ \\sqrt{s} = $ 13 TeV

    CERN Document Server

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Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Primavera, Federica; Calvelli, Valerio; Ferro, Fabrizio; Lo Vetere, Maurizio; Monge, Maria Roberta; Robutti, Enrico; Tosi, Silvano; Brianza, Luca; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Ghezzi, Alessio; Govoni, Pietro; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Pigazzini, Simone; Ragazzi, Stefano; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; De Nardo, Guglielmo; Di Guida, Salvatore; Esposito, Marco; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lanza, Giuseppe; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Sciacca, Crisostomo; Thyssen, Filip; Azzi, Patrizia; Bacchetta, Nicola; Bellato, Marco; Benato, Lisa; Bisello, Dario; Boletti, Alessio; Carlin, Roberto; Carvalho Antunes De Oliveira, Alexandra; Checchia, Paolo; Dall'Osso, Martino; De Castro Manzano, Pablo; Dorigo, Tommaso; Gasparini, Ugo; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Montecassiano, Fabio; Passaseo, Marina; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Ventura, Sandro; Zanetti, Marco; Zotto, Pierluigi; Zucchetta, Alberto; Braghieri, Alessandro; Magnani, Alice; Montagna, Paolo; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vai, Ilaria; Vitulo, Paolo; Alunni Solestizi, Luisa; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Leonardi, Roberto; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fedi, Giacomo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Spagnolo, Paolo; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Barone, Luciano; Cavallari, Francesca; Cipriani, Marco; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Gelli, Simone; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Organtini, Giovanni; Paramatti, Riccardo; Preiato, Federico; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bartosik, Nazar; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Costa, Marco; Covarelli, Roberto; Degano, Alessandro; Demaria, Natale; Finco, Linda; Kiani, Bilal; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Monteil, Ennio; Obertino, Maria Margherita; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Ravera, Fabio; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Shchelina, Ksenia; Sola, Valentina; Solano, Ada; Staiano, Amedeo; Traczyk, Piotr; Belforte, Stefano; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; La Licata, Chiara; Schizzi, Andrea; Zanetti, Anna; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Lee, Sangeun; Lee, Seh Wook; Oh, Young Do; Sekmen, Sezen; Son, Dong-Chul; Yang, Yu Chul; Kim, Hyunsoo; Lee, Ari; Brochero Cifuentes, Javier Andres; Kim, Tae Jeong; Cho, Sungwoong; Choi, Suyong; Go, Yeonju; Gyun, Dooyeon; Ha, Seungkyu; Hong, Byung-Sik; Jo, Youngkwon; Kim, Yongsun; Lee, Byounghoon; Lee, Kisoo; Lee, Kyong Sei; Lee, Songkyo; Lim, Jaehoon; Park, Sung Keun; Roh, Youn; Almond, John; Kim, Junho; Oh, Sung Bin; Seo, Seon-hee; Yang, Unki; Yoo, Hwi Dong; Yu, Geum Bong; Choi, Minkyoo; Kim, Hyunchul; Kim, Hyunyong; Kim, Ji Hyun; Lee, Jason Sang Hun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Yu, Intae; Dudenas, Vytautas; Juodagalvis, Andrius; Vaitkus, Juozas; Ahmed, Ijaz; Ibrahim, Zainol Abidin; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Mohamad Idris, Faridah; Wan Abdullah, Wan Ahmad Tajuddin; Yusli, Mohd Nizam; Zolkapli, Zukhaimira; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-De La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Mejia Guisao, Jhovanny; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Oropeza Barrera, Cristina; Vazquez Valencia, Fabiola; Carpinteyro, Severiano; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Uribe Estrada, Cecilia; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Shah, Mehar Ali; Shoaib, Muhammad; Waqas, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Bunkowski, Karol; Byszuk, Adrian; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michal; Walczak, Marek; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Di Francesco, Agostino; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Hollar, Jonathan; Leonardo, Nuno; Lloret Iglesias, Lara; Nemallapudi, Mythra Varun; Rodrigues Antunes, Joao; Seixas, Joao; Toldaiev, Oleksii; Vadruccio, Daniele; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Shulha, Siarhei; Skatchkov, Nikolai; Smirnov, Vitaly; Voytishin, Nikolay; Zarubin, Anatoli; Chtchipounov, Leonid; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Kuznetsova, Ekaterina; Murzin, Victor; Oreshkin, Vadim; Sulimov, Valentin; Vorobyev, Alexey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Karneyeu, Anton; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Spiridonov, Alexander; Toms, Maria; Vlasov, Evgueni; Zhokin, Alexander; Chadeeva, Marina; Danilov, Mikhail; Markin, Oleg; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Rusakov, Sergey V; Terkulov, Adel; Baskakov, Alexey; Belyaev, Andrey; Boos, Edouard; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Miagkov, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Elumakhov, Dmitry; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Cirkovic, Predrag; Devetak, Damir; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Cuevas, Javier; Fernandez Menendez, Javier; Gonzalez Caballero, Isidro; González Fernández, Juan Rodrigo; Palencia Cortezon, Enrique; Sanchez Cruz, Sergio; Vizan Garcia, Jesus Manuel; Cabrillo, Iban Jose; Calderon, Alicia; Castiñeiras De Saa, Juan Ramon; Curras, Esteban; Fernandez, Marcos; Garcia-Ferrero, Juan; Gomez, Gervasio; Lopez Virto, Amparo; Marco, Jesus; Martinez Rivero, Celso; Matorras, Francisco; Piedra Gomez, Jonatan; Rodrigo, Teresa; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Trevisani, Nicolò; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Botta, Cristina; Camporesi, Tiziano; Castello, Roberto; Cepeda, Maria; Cerminara, Gianluca; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; Daponte, Vincenzo; David Tinoco Mendes, Andre; De Gruttola, Michele; De Guio, Federico; De Roeck, Albert; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Du Pree, Tristan; Duggan, Daniel; Dünser, Marc; Dupont, Niels; Elliott-Peisert, Anna; Fartoukh, Stephane; Franzoni, Giovanni; Fulcher, Jonathan; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Girone, Maria; Glege, Frank; Gulhan, Doga; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kirschenmann, Henning; Knünz, Valentin; Kortelainen, Matti J; Kousouris, Konstantinos; Krammer, Manfred; Lecoq, Paul; Lourenco, Carlos; Lucchini, Marco Toliman; Malgeri, Luca; Mannelli, Marcello; Martelli, Arabella; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Neugebauer, Hannes; Orfanelli, Styliani; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Peruzzi, Marco; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Racz, Attila; Reis, Thomas; Rolandi, Gigi; Rovere, Marco; Ruan, Manqi; Sakulin, Hannes; Sauvan, Jean-Baptiste; Schäfer, Christoph; Schwick, Christoph; Seidel, Markus; Sharma, Archana; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Steggemann, Jan; Stoye, Markus; Takahashi, Yuta; Tosi, Mia; Treille, Daniel; Triossi, Andrea; Tsirou, Andromachi; Veckalns, Viesturs; Veres, Gabor Istvan; Wardle, Nicholas; Zagoździńska, Agnieszka; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Casal, Bruno; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Eller, Philipp; Grab, Christoph; Heidegger, Constantin; Hits, Dmitry; Hoss, Jan; Kasieczka, Gregor; Lecomte, Pierre; Lustermann, Werner; Mangano, Boris; Marionneau, Matthieu; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meinhard, Maren Tabea; Meister, Daniel; Micheli, Francesco; Musella, Pasquale; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pata, Joosep; Pauss, Felicitas; Perrin, Gaël; Perrozzi, Luca; Quittnat, Milena; Rossini, Marco; Schönenberger, Myriam; Starodumov, Andrei; Takahashi, Maiko; Tavolaro, Vittorio Raoul; Theofilatos, Konstantinos; Wallny, Rainer; Aarrestad, Thea Klaeboe; Amsler, Claude; Caminada, Lea; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Galloni, Camilla; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Ngadiuba, Jennifer; Pinna, Deborah; Rauco, Giorgia; Robmann, Peter; Salerno, Daniel; Yang, Yong; Candelise, Vieri; Doan, Thi Hien; Jain, Shilpi; Khurana, Raman; Konyushikhin, Maxim; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Pozdnyakov, Andrey; Yu, Shin-Shan; Kumar, Arun; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Fiori, Francesco; Hou, George Wei-Shu; Hsiung, Yee; Liu, Yueh-Feng; Lu, Rong-Shyang; Miñano Moya, Mercedes; Paganis, Efstathios; Psallidas, Andreas; Tsai, Jui-fa; Tzeng, Yeng-Ming; Asavapibhop, Burin; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Cerci, Salim; Damarseckin, Serdal; Demiroglu, Zuhal Seyma; Dozen, Candan; Dumanoglu, Isa; Girgis, Semiray; Gokbulut, Gul; Guler, Yalcin; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Onengut, Gulsen; Ozdemir, Kadri; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Turkcapar, Semra; Zorbilmez, Caglar; Bilin, Bugra; Bilmis, Selcuk; Isildak, Bora; Karapinar, Guler; Yalvac, Metin; Zeyrek, Mehmet; Gülmez, Erhan; Kaya, Mithat; Kaya, Ozlem; Yetkin, Elif Asli; Yetkin, Taylan; Cakir, Altan; Cankocak, Kerem; Sen, Sercan; Grynyov, Boris; Levchuk, Leonid; Sorokin, Pavel; Aggleton, Robin; Ball, Fionn; Beck, Lana; Brooke, James John; Burns, Douglas; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Sakuma, Tai; Seif El Nasr-storey, Sarah; Smith, Dominic; Smith, Vincent J; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Calligaris, Luigi; Cieri, Davide; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Williams, Thomas; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Bundock, Aaron; Burton, Darren; Casasso, Stefano; Citron, Matthew; Colling, David; Corpe, Louie; Dauncey, Paul; Davies, Gavin; De Wit, Adinda; Della Negra, Michel; Dunne, Patrick; Elwood, Adam; Futyan, David; Haddad, Yacine; Hall, Geoffrey; Iles, Gregory; Lane, Rebecca; Laner, Christian; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mastrolorenzo, Luca; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Penning, Bjoern; Pesaresi, Mark; Raymond, David Mark; Richards, Alexander; Rose, Andrew; Seez, Christopher; Tapper, Alexander; Uchida, Kirika; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leslie, Dawn; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Borzou, Ahmad; Call, Kenneth; Dittmann, Jay; Hatakeyama, Kenichi; Liu, Hongxuan; Pastika, Nathaniel; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Arcaro, Daniel; Avetisyan, Aram; Bose, Tulika; Gastler, Daniel; Rankin, Dylan; Richardson, Clint; Rohlf, James; Sulak, Lawrence; Zou, David; Benelli, Gabriele; Berry, Edmund; Cutts, David; Ferapontov, Alexey; Garabedian, Alex; Hakala, John; Heintz, Ulrich; Jesus, Orduna; Laird, Edward; Landsberg, Greg; Mao, Zaixing; Narain, Meenakshi; Piperov, Stefan; Sagir, Sinan; Spencer, Eric; Syarif, Rizki; Breedon, Richard; Breto, Guillermo; Burns, Dustin; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Flores, Chad; Funk, Garrett; Gardner, Michael; Ko, Winston; Lander, Richard; Mclean, Christine; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Florent, Alice; Hauser, Jay; Ignatenko, Mikhail; Saltzberg, David; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Malberti, Martina; Olmedo Negrete, Manuel; Paneva, Mirena Ivova; Shrinivas, Amithabh; Wei, Hua; Wimpenny, Stephen; Yates, Brent; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; Derdzinski, Mark; Gerosa, Raffaele; Holzner, André; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Tadel, Matevz; Vartak, Adish; Wasserbaech, Steven; Welke, Charles; Wood, John; Würthwein, Frank; Yagil, Avraham; Zevi Della Porta, Giovanni; Bhandari, Rohan; Bradmiller-Feld, John; Campagnari, Claudio; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Gran, Jason; Heller, Ryan; Incandela, Joe; Mccoll, Nickolas; Mullin, Sam Daniel; Ovcharova, Ana; Richman, Jeffrey; Stuart, David; Suarez, Indara; West, Christopher; Yoo, Jaehyeok; Anderson, Dustin; Apresyan, Artur; Bendavid, Joshua; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Spiropulu, Maria; Vlimant, Jean-Roch; Xie, Si; Zhu, Ren-Yuan; Andrews, Michael Benjamin; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Paulini, Manfred; Russ, James; Sun, Menglei; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Jensen, Frank; Johnson, Andrew; Krohn, Michael; Mulholland, Troy; Stenson, Kevin; Wagner, Stephen Robert; Alexander, James; Chaves, Jorge; Chu, Jennifer; Dittmer, Susan; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Rinkevicius, Aurelijus; Ryd, Anders; Skinnari, Louise; Sun, Werner; Tan, Shao Min; Tao, Zhengcheng; Thom, Julia; Tucker, Jordan; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Apollinari, Giorgio; Banerjee, Sunanda; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Cremonesi, Matteo; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hare, Daryl; Harris, Robert M; Hasegawa, Satoshi; Hirschauer, James; Hu, Zhen; Jayatilaka, Bodhitha; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Klima, Boaz; Kreis, Benjamin; Lammel, Stephan; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lopes De Sá, Rafael; Lykken, Joseph; Maeshima, Kaori; Magini, Nicolo; Marraffino, John Michael; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mrenna, Stephen; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Pedro, Kevin; Prokofyev, Oleg; Rakness, Gregory; Ristori, Luciano; Sexton-Kennedy, Elizabeth; Soha, Aron; Spalding, William J; Spiegel, Leonard; Stoynev, Stoyan; Strobbe, Nadja; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vernieri, Caterina; Verzocchi, Marco; Vidal, Richard; Wang, Michael; Weber, Hannsjoerg Artur; Whitbeck, Andrew; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Brinkerhoff, Andrew; Carnes, Andrew; Carver, Matthew; Curry, David; Das, Souvik; Field, Richard D; Furic, Ivan-Kresimir; Konigsberg, Jacobo; Korytov, Andrey; Ma, Peisen; Matchev, Konstantin; Mei, Hualin; Milenovic, Predrag; Mitselmakher, Guenakh; Rank, Douglas; Shchutska, Lesya; Sperka, David; Thomas, Laurent; Wang, Jian; Wang, Sean-Jiun; Yelton, John; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Ackert, Andrew; Adams, Jordon Rowe; Adams, Todd; Askew, Andrew; Bein, Samuel; Diamond, Brendan; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Khatiwada, Ajeeta; Prosper, Harrison; Santra, Arka; Weinberg, Marc; Baarmand, Marc M; Bhopatkar, Vallary; Colafranceschi, Stefano; Hohlmann, Marcus; Noonan, Daniel; Roy, Titas; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Kurt, Pelin; O'Brien, Christine; Sandoval Gonzalez, Irving Daniel; Turner, Paul; Varelas, Nikos; Wu, Zhenbin; Zakaria, Mohammed; Zhang, Jingyu; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Durgut, Süleyman; Gandrajula, Reddy Pratap; Haytmyradov, Maksat; Khristenko, Viktor; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Snyder, Christina; Tiras, Emrah; Wetzel, James; Yi, Kai; Anderson, Ian; Blumenfeld, Barry; Cocoros, Alice; Eminizer, Nicholas; Fehling, David; Feng, Lei; Gritsan, Andrei; Maksimovic, Petar; Osherson, Marc; Roskes, Jeffrey; Sarica, Ulascan; Swartz, Morris; Xiao, Meng; Xin, Yongjie; You, Can; Al-bataineh, Ayman; Baringer, Philip; Bean, Alice; Bowen, James; Bruner, Christopher; Castle, James; Kenny III, Raymond Patrick; Kropivnitskaya, Anna; Majumder, Devdatta; Mcbrayer, William; Murray, Michael; Sanders, Stephen; Stringer, Robert; Tapia Takaki, Daniel; Wang, Quan; Ivanov, Andrew; Kaadze, Ketino; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Mohammadi, Abdollah; Saini, Lovedeep Kaur; Skhirtladze, Nikoloz; Toda, Sachiko; Lange, David; Rebassoo, Finn; Wright, Douglas; Anelli, Christopher; Baden, Drew; Baron, Owen; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Ferraioli, Charles; Gomez, Jaime; Hadley, Nicholas John; Jabeen, Shabnam; Kellogg, Richard G; Kolberg, Ted; Kunkle, Joshua; Lu, Ying; Mignerey, Alice; Shin, Young Ho; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Baty, Austin; Bi, Ran; Bierwagen, Katharina; Brandt, Stephanie; Busza, Wit; Cali, Ivan Amos; Demiragli, Zeynep; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Hsu, Dylan; Iiyama, Yutaro; Innocenti, Gian Michele; Klute, Markus; Kovalskyi, Dmytro; Krajczar, Krisztian; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Marini, Andrea Carlo; Mcginn, Christopher; Mironov, Camelia; Narayanan, Siddharth; Niu, Xinmei; Paus, Christoph; Roland, Christof; Roland, Gunther; Salfeld-Nebgen, Jakob; Stephans, George; Sumorok, Konstanty; Tatar, Kaya; Varma, Mukund; Velicanu, Dragos; Veverka, Jan; Wang, Jing; Wang, Ta-Wei; Wyslouch, Bolek; Yang, Mingming; Zhukova, Victoria; Benvenuti, Alberto; Chatterjee, Rajdeep Mohan; Evans, Andrew; Finkel, Alexey; Gude, Alexander; Hansen, Peter; Kalafut, Sean; Kao, Shih-Chuan; Kubota, Yuichi; Lesko, Zachary; Mans, Jeremy; Nourbakhsh, Shervin; Ruckstuhl, Nicole; Rusack, Roger; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bartek, Rachel; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Fangmeier, Caleb; Gonzalez Suarez, Rebeca; Kamalieddin, Rami; Knowlton, Dan; Kravchenko, Ilya; Malta Rodrigues, Alan; Meier, Frank; Monroy, Jose; Siado, Joaquin Emilo; Snow, Gregory R; Stieger, Benjamin; Alyari, Maral; Dolen, James; George, Jimin; Godshalk, Andrew; Harrington, Charles; Iashvili, Ia; Kaisen, Josh; Kharchilava, Avto; Kumar, Ashish; Parker, Ashley; Rappoccio, Salvatore; Roozbahani, Bahareh; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Hortiangtham, Apichart; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Teixeira De Lima, Rafael; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Bhattacharya, Saptaparna; Hahn, Kristan Allan; Kubik, Andrew; Low, Jia Fu; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Schmitt, Michael Henry; Sung, Kevin; Trovato, Marco; Velasco, Mayda; Dev, Nabarun; Hildreth, Michael; Hurtado Anampa, Kenyi; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Marinelli, Nancy; Meng, Fanbo; Mueller, Charles; Musienko, Yuri; Planer, Michael; Reinsvold, Allison; Ruchti, Randy; Smith, Geoffrey; Taroni, Silvia; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Alimena, Juliette; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Francis, Brian; Hart, Andrew; Hill, Christopher; Hughes, Richard; Ji, Weifeng; Liu, Bingxuan; Luo, Wuming; Puigh, Darren; Winer, Brian L; Wulsin, Howard Wells; Cooperstein, Stephane; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Luo, Jingyu; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Palmer, Christopher; Piroué, Pierre; Stickland, David; Tully, Christopher; Zuranski, Andrzej; Malik, Sudhir; Barker, Anthony; Barnes, Virgil E; Benedetti, Daniele; Folgueras, Santiago; Gutay, Laszlo; Jha, Manoj; Jones, Matthew; Jung, Andreas Werner; Jung, Kurt; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Sun, Jian; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Chen, Zhenyu; Ecklund, Karl Matthew; Geurts, Frank JM; Guilbaud, Maxime; Li, Wei; Michlin, Benjamin; Northup, Michael; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Rorie, Jamal; Tu, Zhoudunming; Zabel, James; Betchart, Burton; Bodek, Arie; de Barbaro, Pawel; Demina, Regina; Duh, Yi-ting; Ferbel, Thomas; Galanti, Mario; Garcia-Bellido, Aran; Han, Jiyeon; Hindrichs, Otto; Khukhunaishvili, Aleko; Lo, Kin Ho; Tan, Ping; Verzetti, Mauro; Chou, John Paul; Contreras-Campana, Emmanuel; Gershtein, Yuri; Gómez Espinosa, Tirso Alejandro; Halkiadakis, Eva; Heindl, Maximilian; Hidas, Dean; Hughes, Elliot; Kaplan, Steven; Kunnawalkam Elayavalli, Raghav; Kyriacou, Savvas; Lath, Amitabh; Nash, Kevin; Saka, Halil; Salur, Sevil; Schnetzer, Steve; Sheffield, David; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Foerster, Mark; Heideman, Joseph; Riley, Grant; Rose, Keith; Spanier, Stefan; Thapa, Krishna; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Celik, Ali; Dalchenko, Mykhailo; De Mattia, Marco; Delgado, Andrea; Dildick, Sven; Eusebi, Ricardo; Gilmore, Jason; Huang, Tao; Juska, Evaldas; Kamon, Teruki; Krutelyov, Vyacheslav; Mueller, Ryan; Pakhotin, Yuriy; Patel, Rishi; Perloff, Alexx; Perniè, Luca; Rathjens, Denis; Rose, Anthony; Safonov, Alexei; Tatarinov, Aysen; Ulmer, Keith; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kunori, Shuichi; Lamichhane, Kamal; Lee, Sung Won; Libeiro, Terence; Undleeb, Sonaina; Volobouev, Igor; Wang, Zhixing; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Janjam, Ravi; Johns, Willard; Maguire, Charles; Melo, Andrew; Ni, Hong; Sheldon, Paul; Tuo, Shengquan; Velkovska, Julia; Xu, Qiao; Arenton, Michael Wayne; Barria, Patrizia; Cox, Bradley; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Neu, Christopher; Sinthuprasith, Tutanon; Sun, Xin; Wang, Yanchu; Wolfe, Evan; Xia, Fan; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Gomber, Bhawna; Grothe, Monika; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Levine, Aaron; Long, Kenneth; Loveless, Richard; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ruggles, Tyler; Savin, Alexander; Sharma, Archana; Smith, Nicholas; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Woods, Nathaniel

    2016-08-11

    A measurement of the double-differential inclusive jet cross section as a function of jet transverse momentum $p_{\\mathrm{T}}$ and absolute jet rapidity $|y|$ is presented. The analysis is based on proton-proton collisions collected by the CMS experiment at the LHC at a centre-of-mass energy of 13 TeV. The data samples correspond to integrated luminosities of 71 and 44 pb$^{-1}$ for $|y|< $ 3 and 3.2 $ <|y|< $ 4.7 , respectively. Jets are reconstructed with the anti-$k_{\\mathrm{t}}$ clustering algorithm for two jet sizes, $R$, of 0.7 and 0.4, in a phase space region covering jet $p_{\\mathrm{T}}$ up to 2 TeV and jet rapidity up to $|y|$ = 4.7. Predictions of perturbative quantum chromodynamics at next-to-leading order precision, complemented with electroweak and nonperturbative corrections, are used to compute the absolute scale and the shape of the inclusive jet cross section. The cross section difference in $R$, when going to a smaller jet size of 0.4, is best described by Monte Carl...

  7. Reaction Coordinate, Free Energy, and Rate of Intramolecular Proton Transfer in Human Carbonic Anhydrase II.

    Science.gov (United States)

    Paul, Sanjib; Paul, Tanmoy Kumar; Taraphder, Srabani

    2018-03-22

    The role of structure and dynamics of an enzyme has been investigated at three different stages of its function including the chemical event it catalyzes. A one-pot computational method has been designed for each of these stages on the basis of classical and/or quantum mechanical-molecular mechanical molecular dynamics and transition path sampling simulations. For a pair of initial and final states A and B separated by a high free-energy barrier, using a two-stage selection process, several collective variables (CVs) are identified that can delineate A and B. However, these CVs are found to exhibit strong cross-coupling over the transition paths. A set of mutually orthogonal order parameters is then derived from these CVs and an optimal reaction coordinate, r, determined applying half-trajectory likelihood maximization along with a Bayesian information criterion. The transition paths are also used to project the multidimensional free energy surface and barrier crossing dynamics along r. The proposed scheme has been applied to the rate-determining intramolecular proton transfer reaction of the well-known enzyme human carbonic anhydrase II. The potential of mean force, F( r), in the absence of the chemical step is found to reproduce earlier results on the equilibrium population of two side-chain orientations of key residue His-64. Estimation of rate constants, k, from mean first passage times for the three different stages of catalysis shows that the rate-determining step of intramolecular proton transfer occurs with k ≃ 1.0 × 10 6 s -1 , in close agreement with known experimental results.

  8. Stereochemistry of 1,2-elimination and proton-transfer reactions: toward a unified understanding.

    Science.gov (United States)

    Mohrig, Jerry R

    2013-07-16

    Many mechanistic and stereochemical studies have focused on the breaking of the C-H bond through base-catalyzed elimination reactions. When we began our research, however, chemists knew almost nothing about the stereospecificity of addition-elimination reactions involving conjugated acyclic carbonyl compounds, even though the carbonyl group is a pivotal functional group in organic chemistry. Over the last 25 years, we have studied the addition-elimination reactions of β-substituted acyclic esters, thioesters, and ketones in order to reach a comprehensive understanding of how electronic effects influence their stereochemistry. This Account brings together our understanding of the stereochemistry of 1,2-elimination and proton-transfer reactions, describing how each study has built upon previous work and contributed to our understanding of this field. When we began, chemists thought that anti stereospecificity in base-catalyzed 1,2-elimination reactions occurred via concerted E2 mechanisms, which provide a smooth path for anti elimination. Unexpectedly, we discovered that some E1cBirrev reactions produce the same anti stereospecificity as E2 reactions even though they proceed through diffusionally equilibrated, "free" enolate-anion intermediates. This result calls into question the conventional wisdom that anti stereochemistry must result from a concerted mechanism. While carrying out our research, we developed insights ranging from the role of historical contingency in the evolution of hydratase-dehydratase enzymes to the influence of buffers on the stereochemistry of H/D exchange in D2O. Negative hyperconjugation is the most important concept for understanding our results. This idea provides a unifying view for the largely anti stereochemistry in E1cBirrev elimination reactions and a basis for understanding the stereoelectronic influence of electron-withdrawing β-substituents on proton-transfer reactions.

  9. Mechanistic photodecarboxylation of pyruvic acid: Excited-state proton transfer and three-state intersection

    Science.gov (United States)

    Chang, Xue-Ping; Fang, Qiu; Cui, Ganglong

    2014-10-01

    Photodissociation dynamics of pyruvic acid experimentally differs from that of commonly known ketones. We have employed the complete active space self-consistent field and its multi-state second-order perturbation methods to study its photodissociation mechanism in the S0, T1, and S1 states. We have uncovered four nonadiabatic photodecarboxylation paths. (i) The S1 system relaxes via an excited-state intramolecular proton transfer (ESIPT) to a hydrogen-transferred tautomer, near which an S1/S0 conical intersection funnels the S1 to S0 state. Then, some trajectories continue completing the decarboxylation reaction in the S0 state; the remaining trajectories via a reverse hydrogen transfer return to the S0 minimum, from which a thermal decarboxylation reaction occurs. (ii) Due to a small S1 -T1 energy gap and a large S1/T1 spin-orbit coupling, an efficient S1 → T1 intersystem crossing process happens again near this S1/S0 conical intersection. When decaying to T1 state, a direct photodecarboxylation proceeds. (iii) Prior to ESIPT, the S1 system first decays to the T1 state via an S1 → T1 intersystem crossing; then, the T1 system evolves to a hydrogen-transferred tautomer. Therefrom, an adiabatic T1 decarboxylation takes place due to a small barrier of 7.7 kcal/mol. (iv) Besides the aforementioned T1 ESIPT process, there also exists a comparable Norrish type I reaction in the T1 state, which forms the ground-state products of CH3CO and COOH. Finally, we have found that ESIPT plays an important role. It closes the S1-T1 and S1-S0 energy gaps, effecting an S1/T1/S0 three-state intersection region, and mediating nonadiabatic photodecarboxylation reactions of pyruvic acid.

  10. Amide proton transfer imaging in clinics: Basic concepts and current and future use in brain tumors and stoke

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ji Eun [Dept. of Radiology and Research Institute of Radiology, University of Ulsan College of Medicine, Asan Medical Center, Seoul (Korea, Republic of); Jahng, Geon Ho [Dept. of Radiology, Kyung Hee University Hospital at Gangdong, College of Medicine, Kyung Hee University, Seoul (Korea, Republic of); Jeong, Ha Kyu [Philips Korea, Seoul (Korea, Republic of)

    2016-12-15

    Amide proton transfer (APT) imaging is gaining attention as a relatively new in vivo molecular imaging technique that has higher sensitivity and spatial resolution than magnetic resonance spectroscopy imaging. APT imaging is a subset of the chemical exchange saturation transfer mechanism, which can offer unique image contrast by selectively saturating protons in target molecules that get exchanged with protons in bulk water. In this review, we describe the basic concepts of APT imaging, particularly with regard to the benefit in clinics from the current literature. Clinical applications of APT imaging are described from two perspectives: in the diagnosis and monitoring of the treatment response in brain glioma by reflecting endogenous mobile proteins and peptides, and in the potential for stroke imaging with respect to tissue acidity.

  11. In vitro and in vivo volatile flavour analysis of red kidney beans by proton transfer reaction-mass spectrometry

    NARCIS (Netherlands)

    Ruth, van S.M.; Dings, L.; Buhr, K.; Posthumus, M.A.

    2004-01-01

    The volatile flavour released from red kidney beans was evaluated in vitro (in a model mouth system) and in vivo (in-nose). The dynamic release of the volatile flavour compounds was analysed by proton transfer reaction¿mass spectrometry. The flavour compounds were identified by gas

  12. Environment-sensitive quinolone demonstrating long-lived fluorescence and unusually slow excited-state intramolecular proton transfer kinetics

    Czech Academy of Sciences Publication Activity Database

    Zamotaiev, O. M.; Shvadchak, Volodymyr; Sych, T. P.; Melnychuk, N. A.; Yushchenko, Dmytro A.; Mely, Y.; Pivovarenko, V. G.

    2016-01-01

    Roč. 4, č. 3 (2016), č. článku 034004. ISSN 2050-6120 Institutional support: RVO:61388963 Keywords : quinolone * fluorescent probes * local polarity * hydration * excited-state intramolecular proton transfer * kinetics Subject RIV: CC - Organic Chemistry Impact factor: 2.656, year: 2016

  13. Comparison between proton transfer reaction mass spectrometry and near infrared spectroscopy for the authentication of Brazilian coffee

    NARCIS (Netherlands)

    Monteiro, Pablo Inocêncio; Santos, Jânio Sousa; Alvarenga Brizola, Vitor Rafael; Pasini Deolindo, Carolina Turnes; Koot, Alex; Boerrigter-Eenling, Rita; Ruth, van Saskia; Georgouli, Konstantia; Koidis, Anastasios; Granato, Daniel

    2018-01-01

    In this study, proton-transfer reaction mass spectrometry (PTR-MS) and near-infrared spectroscopy (NIRS) were compared for the authentication of geographical and farming system origins of Brazilian coffees. For this purpose, n = 19 organic (ORG) and n = 26 conventional (CONV) coffees from

  14. Proton-transfer reaction mass spectrometry (PTR-MS) for the authentication of regionally unique South African lamb

    NARCIS (Netherlands)

    Erasmus, Sara W.; Muller, Magdalena; Alewijn, Martin; Koot, Alex H.; Ruth, van Saskia M.; Hoffman, Louwrens C.

    2017-01-01

    The volatile fingerprints of South African lamb meat and fat were measured by proton-transfer mass spectrometry (PTR-MS) to evaluate it as an authentication tool. Meat and fat of the Longissimus lumborum (LL) of lambs from six different regions were assessed. Analysis showed that the volatile

  15. Characterisation of the semi-volatile component of Dissolved Organic Matter by Thermal Desorption - Proton Transfer Reaction - Mass Spectrometry

    NARCIS (Netherlands)

    Materić, Dušan; Peacock, Mike; Kent, Matthew; Cook, Sarah; Gauci, Vincent; Röckmann, Thomas; Holzinger, Rupert

    2017-01-01

    Proton Transfer Reaction - Mass Spectrometry (PTR-MS) is a sensitive, soft ionisation method suitable for qualitative and quantitative analysis of volatile and semi-volatile organic vapours. PTR-MS is used for various environmental applications including monitoring of volatile organic compounds

  16. Proton transfer reaction-mass spectrometry volatile organic compound fingerprinting for monovarietal extra virgin olive oil identification

    NARCIS (Netherlands)

    Ruiz-Samblas, C.; Tres, A.; Koot, A.H.; Ruth, van S.M.; Gonzalez-Casado, A.; Cuadros-Rodriguez, L.

    2012-01-01

    Proton transfer reaction-mass spectrometry (PTR-MS) is a relatively new technique that allows the fast and accurate qualification of the volatile organic compound (VOC) fingerprint. This paper describes the analysis of thirty samples of extra virgin olive oil, of five different varieties of olive

  17. Geographical provenancing of purple grape juices from different farming systems by proton transfer reaction mass spectrometry using supervised statistical techniques

    NARCIS (Netherlands)

    Granato, Daniel; Koot, Alex; Ruth, van S.M.

    2015-01-01

    BACKGROUND: Organic, biodynamic and conventional purple grape juices (PGJ; n = 79) produced in Brazil and Europe were characterized by volatile organic compounds (m/z 20-160) measured by proton transfer reaction mass spectrometry (PTR-MS), and classification models were built using supervised

  18. Sequential Proton Loss Electron Transfer in Deactivation of Iron(IV) Binding Protein by Tyrosine Based Food Components

    DEFF Research Database (Denmark)

    Tang, Ning; Skibsted, Leif Horsfelt

    2017-01-01

    The iron(IV) binding protein ferrylmyoglobin, MbFe(IV)=O, was found to be reduced by tyrosine based food components in aqueous solution through a sequential proton loss electron transfer reaction mechanism without binding to the protein as confirmed by isothermal titration calorimetry. Dopamine a...

  19. Modulation of spin transfer torque amplitude in double barrier magnetic tunnel junctions

    Science.gov (United States)

    Clément, P.-Y.; Baraduc, C.; Ducruet, C.; Vila, L.; Chshiev, M.; Diény, B.

    2015-09-01

    Magnetization switching induced by spin transfer torque is used to write magnetic memories (Magnetic Random Access Memory, MRAM) but can be detrimental to the reading process. It would be quite convenient therefore to modulate the efficiency of spin transfer torque. A solution is adding an extra degree of freedom by using double barrier magnetic tunnel junctions with two spin-polarizers, with controllable relative magnetic alignment. We demonstrate, for these structures, that the amplitude of in-plane spin transfer torque on the middle free layer can be efficiently tuned via the magnetic configuration of the electrodes. Using the proposed design could thus pave the way towards more reliable read/write schemes for MRAM. Moreover, our results suggest an intriguing effect associated with the out-of-plane (field-like) spin transfer torque, which has to be further investigated.

  20. Modulation of spin transfer torque amplitude in double barrier magnetic tunnel junctions

    International Nuclear Information System (INIS)

    Clément, P.-Y.; Baraduc, C.; Chshiev, M.; Diény, B.; Ducruet, C.; Vila, L.

    2015-01-01

    Magnetization switching induced by spin transfer torque is used to write magnetic memories (Magnetic Random Access Memory, MRAM) but can be detrimental to the reading process. It would be quite convenient therefore to modulate the efficiency of spin transfer torque. A solution is adding an extra degree of freedom by using double barrier magnetic tunnel junctions with two spin-polarizers, with controllable relative magnetic alignment. We demonstrate, for these structures, that the amplitude of in-plane spin transfer torque on the middle free layer can be efficiently tuned via the magnetic configuration of the electrodes. Using the proposed design could thus pave the way towards more reliable read/write schemes for MRAM. Moreover, our results suggest an intriguing effect associated with the out-of-plane (field-like) spin transfer torque, which has to be further investigated

  1. Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: II. Second-order non-Thomas mechanisms and the cross sections

    Science.gov (United States)

    Safarzade, Zohre; Akbarabadi, Farideh Shojaei; Fathi, Reza; Brunger, Michael J.; Bolorizadeh, Mohammad A.

    2018-05-01

    A fully quantum mechanical four-body treatment of charge transfer collisions between energetic protons and atomic helium is developed here. The Pauli exclusion principle is applied to both the wave function of the initial and final states as well as the operators involved in the interaction. Prior to the collision, the helium atom is assumed as a two-body system composed of the nucleus, He2+, and an electron cloud composed of two electrons. Nonetheless, four particles are assumed in the final state. As the double interactions contribute extensively in single charge transfer collisions, the Faddeev-Lovelace-Watson scattering formalism describes it best physically. The treatment of the charge transfer cross section, under this quasi-four-body treatment within the FWL formalism, showed that other mechanisms leading to an effect similar to the Thomas one occur at the same scattering angle. Here, we study the two-body interactions which are not classically described but which lead to an effect similar to the Thomas mechanism and finally we calculate the total singlet and triplet amplitudes as well as the angular distributions of the charge transfer cross sections. As the incoming projectiles are assumed to be plane waves, the present results are calculated for high energies; specifically a projectile energy of 7.42 MeV was assumed as this is where experimental results are available in the literature for comparison. Finally, when possible we compare the present results with the other available theoretical data.

  2. Spin transfer matrix formulation and snake resonances for polarized proton beams

    International Nuclear Information System (INIS)

    Tepikian, S.

    1986-01-01

    The polarization of a spin polarized proton beam in a circular accelerator is described by a spin transfer matrix. Using this method, they investigate three problems: (1) the crossing of multiple spin resonances, (2) resonance jumping and (3) an accelerator with Siberian snakes. When crossing two (or more) spin resonances, there are no analytic solutions available. However, they can obtain analytic expressions if the two spin resonances are well separated (nonoverlapping) or very close together (overlapping). Between these two extremes they resort to numerical solution of the spin equations. Resonance jumping can be studied using the tools developed for analyzing the cross of multiple spin resonances. These theoretical results compare favorably with experimental results obtained from the AGS at Brookhaven. For large accelerators, resonance jumping becomes impractical and other methods such as Siberian snakes must be used to keep the beam spin polarized. An accelerator with Siberian snakes and isolated spin resonances can be described with a spin transfer matrix. From this, they find a new type of spin depolarizing resonance, called snake resonances

  3. Characterizing amide proton transfer imaging in haemorrhage brain lesions using 3T MRI

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, Ha-Kyu [Philips Korea, Seoul (Korea, Republic of); Korea Basic Science Institute, Chungcheongbuk-do (Korea, Republic of); Han, Kyunghwa [Yonsei University College of Medicine, Department of Radiology and Research Institute of Radiological Science, Seodaemun-gu, Seoul (Korea, Republic of); Yonsei University College of Medicine, Yonsei Biomedical Research Institute, Seoul (Korea, Republic of); Zhou, Jinyuan [Johns Hopkins University School of Medicine, Division of MRI Research, Department of Radiology, Baltimore, MD (United States); Zhao, Yansong [Philips Healthcare, MR Clinical Science, Cleveland, OH (United States); Choi, Yoon Seong; Lee, Seung-Koo; Ahn, Sung Soo [Yonsei University College of Medicine, Department of Radiology and Research Institute of Radiological Science, Seodaemun-gu, Seoul (Korea, Republic of)

    2017-04-15

    The aim of this study was to characterize amide proton transfer (APT)-weighted signals in acute and subacute haemorrhage brain lesions of various underlying aetiologies. Twenty-three patients with symptomatic haemorrhage brain lesions including tumorous (n = 16) and non-tumorous lesions (n = 7) were evaluated. APT imaging was performed and analyzed with magnetization transfer ratio asymmetry (MTR{sub asym}). Regions of interest were defined as the enhancing portion (when present), acute or subacute haemorrhage, and normal-appearing white matter based on anatomical MRI. MTR{sub asym} values were compared among groups and components using a linear mixed model. MTR{sub asym} values were 3.68 % in acute haemorrhage, 1.6 % in subacute haemorrhage, 2.65 % in the enhancing portion, and 0.38 % in normal white matter. According to the linear mixed model, the distribution of MTR{sub asym} values among components was not significantly different between tumour and non-tumour groups. MTR{sub asym} in acute haemorrhage was significantly higher than those in the other regions regardless of underlying pathology. Acute haemorrhages showed high MTR{sub asym} regardless of the underlying pathology, whereas subacute haemorrhages showed lower MTR{sub asym} than acute haemorrhages. These results can aid in the interpretation of APT imaging in haemorrhage brain lesions. (orig.)

  4. Amide proton transfer imaging for differentiation of benign and atypical meningiomas

    Energy Technology Data Exchange (ETDEWEB)

    Joo, Bio [The Armed Forces Capital Hospital, Department of Radiology, Seongnam, Gyeonggi-do (Korea, Republic of); Han, Kyunghwa; Choi, Yoon Seong; Lee, Seung-Koo [Yonsei University College of Medicine, Department of Radiology and Research Institute of Radiological Science, College of Medicine, Seoul (Korea, Republic of); Ahn, Sung Soo [Yonsei University College of Medicine, Department of Radiology and Research Institute of Radiological Science, College of Medicine, Seoul (Korea, Republic of); Yonsei University, Department of Radiology, College of Medicine, Seoul (Korea, Republic of); Chang, Jong Hee; Kang, Seok-Gu [Yonsei University College of Medicine, Department of Neurosurgery, Seoul (Korea, Republic of); Kim, Se Hoon [Yonsei University College of Medicine, Department of Pathology, Seoul (Korea, Republic of); Zhou, Jinyuan [Johns Hopkins University School of Medicine, Division of MRI Research, Department of Radiology, Baltimore, MD (United States)

    2018-01-15

    To investigate the difference in amide proton transfer (APT)-weighted signals between benign and atypical meningiomas and determine the value of APT imaging for differentiating the two. Fifty-seven patients with pathologically diagnosed meningiomas (benign, 44; atypical, 13), who underwent preoperative MRI with APT imaging between December 2014 and August 2016 were included. We compared normalised magnetisation transfer ratio asymmetry (nMTR{sub asym}) values between benign and atypical meningiomas on APT-weighted images. Conventional MRI features were qualitatively assessed. Both imaging features were evaluated by multivariable logistic regression analysis. The discriminative value of MRI with and without nMTR{sub asym} was evaluated. The nMTR{sub asym} of atypical meningiomas was significantly greater than that of benign meningiomas (2.46% vs. 1.67%; P < 0.001). In conventional MR images, benign and atypical meningiomas exhibited significant differences in maximum tumour diameter, non-skull base location, and heterogeneous enhancement. On multivariable logistic regression analysis, high nMTR{sub asym} was an independent predictor of atypical meningiomas (adjusted OR, 11.227; P = 0.014). The diagnostic performance of MRI improved with nMTR{sub asym} for predicting atypical meningiomas. Atypical meningiomas exhibited significantly higher APT-weighted signal intensities than benign meningiomas. The discriminative value of conventional MRI improved significantly when combined with APT imaging for diagnosis of atypical meningioma. (orig.)

  5. Tyrosine oxidation in heme oxygenase: examination of long-range proton-coupled electron transfer.

    Science.gov (United States)

    Smirnov, Valeriy V; Roth, Justine P

    2014-10-01

    Heme oxygenase is responsible for the degradation of a histidine-ligated ferric protoporphyrin IX (Por) to biliverdin, CO, and the free ferrous ion. Described here are studies of tyrosyl radical formation reactions that occur after oxidizing Fe(III)(Por) to Fe(IV)=O(Por(·+)) in human heme oxygenase isoform-1 (hHO-1) and the structurally homologous protein from Corynebacterium diphtheriae (cdHO). Site-directed mutagenesis on hHO-1 probes the reduction of Fe(IV)=O(Por(·+)) by tyrosine residues within 11 Å of the prosthetic group. In hHO-1, Y58· is implicated as the most likely site of oxidation, based on the pH and pD dependent kinetics. The absence of solvent deuterium isotope effects in basic solutions of hHO-1 and cdHO contrasts with the behavior of these proteins in the acidic solution, suggesting that long-range proton-coupled electron transfer predominates over electron transfer.

  6. Proton transfer along water bridges in biological systems with density-functional tight-binding

    Science.gov (United States)

    Reiss, Krystle; Wise, Abigail; Mazzuca, James

    2015-03-01

    When examining the dynamics of charge transfer in high dimensional enzymatic systems, the cost of quantum mechanical treatment of electrons increases exponentially with the size of the system. As a semi-empirical method, density-functional tight-binding aids in shortening these calculation times, but can be inaccurate in the regime where bonds are being formed and broken. To address these inaccuracies with respect to proton transfer in an enzymatic system, DFTB is being used to calculate small model systems containing only a single amino acid residue donor, represented by an imidazole molecule, and a water acceptor. When DFTB calculations are compared to B3LYP geometry calculations of the donor molecule, we observe a bond angle error on the order of 1.2 degrees and a bond length error on the order of 0.011 Å. As we move forward with small donor-acceptor systems, comparisons between DFTB and B3LYP energy profiles will provide a better clue as to what extent improvements need to be made. To improve the accuracy of the DFTB calculations, the internuclear repulsion term may be altered. This would result in energy profiles that closely resemble those produced by higher-level theory. Alma College Provost's Office.

  7. Double cross-linked polyetheretherketone proton exchange membrane for fuel cell

    CSIR Research Space (South Africa)

    Luo, H

    2012-04-01

    Full Text Available and separating the fuel from oxidant. A polyperfluorosulfonic acid ionomer Nafion? (developed by Dupont) is the mostly used proton exchange membrane in PEMFCs, because of its high proton conductivity and excellent chemical stability [3, 4]. However, the high...-Methyl-2-pyrrolidinone. After the solution was homogenized by stirring, the polymer solution was cast on a glass Petri dish. The solvent was then removed in a vacuum oven at 130 ?C. The membrane was peeled off from the Petri dish. Thereafter...

  8. Experimental investigation on subcooled boiling heat transfer in a vertical double-face heated narrow annulus

    International Nuclear Information System (INIS)

    Yan Mingyu; Qiu Suizheng; Jia Dounan

    2005-01-01

    Experimental investigation on the subcooled boiling heat transfer was carried out in a vertical up-flow double narrow annulus with 1.5 mm gap. The working fluid is deionized water. The ranges of parameters as follows: pressure 0.84-6.09 MPa, mass flux 41.9-300.2 kg/(m 2 ·s), heat flux 2.61-114.41kW/m 2 . An empiric correlation used to predict the heat transfer of subcooled boiling in narrow annulus is induced from the experimental data. (author)

  9. Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer.

    Science.gov (United States)

    Gupta, Ashutosh; Jaeger, Heather M; Compaan, Katherine R; Schaefer, Henry F

    2012-05-17

    The guanine-cytosine (GC) radical anion and its interaction with a single water molecule is studied using ab initio and density functional methods. Z-averaged second-order perturbation theory (ZAPT2) was applied to GC radical anion for the first time. Predicted spin densities show that the radical character is localized on cytosine. The Watson-Crick monohydrated GC anion is compared to neutral GC·H2O, as well as to the proton-transferred analogue on the basis of structural and energetic properties. In all three systems, local minima are identified that correspond to water positioned in the major and minor grooves of macromolecular DNA. On the anionic surface, two novel structures have water positioned above or below the GC plane. On the neutral and anionic surfaces, the global minimum can be described as water interacting with the minor groove. These structures are predicted to have hydration energies of 9.7 and 11.8 kcal mol(-1), respectively. Upon interbase proton-transfer (PT), the anionic global minimum has water positioned in the major groove, and the hydration energy increases to 13.4 kcal mol(-1). PT GC·H2O(•-) has distonic character; the radical character resides on cytosine, while the negative charge is localized on guanine. The effects of proton transfer are further investigated through the computed adiabatic electron affinities (AEA) of GC and monohydrated GC, and the vertical detachment energies (VDE) of the corresponding anions. Monohydration increases the AEAs and VDEs by only 0.1 eV, while proton-transfer increases the VDEs substantially (0.8 eV). The molecular charge distribution of monohydrated guanine-cytosine radical anion depends heavily on interbase proton transfer.

  10. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

    International Nuclear Information System (INIS)

    Casadesus, Ricard; Vendrell, Oriol; Moreno, Miquel; Lluch, Jose M.; Morokuma, Keiji

    2006-01-01

    The intramolecular proton-transfer reaction in 3-hydroxyflavone (3HF) is theoretically studied both in the ground (S 0 ) and first singlet excited (S 1 ) electronic states. In S 0 the proton-transfer reaction is shown to be quite unfavorable at the DFT (B3LYP) level. However, the back proton transfer is found to be a feasible process with a small energy barrier, both results being in qualitative agreement with known experimental facts. Different theoretical levels are considered and compared for S 1 . The ab initio configuration interaction singles (CIS) method overestimates the energy of S 1 and give too high energy barriers for the proton-transfer reaction. The complete active space SCF (CASSCF) method gives a more reasonable value but the inclusion of the dynamical correlation through second-order perturbation theory (CASPT2) upon CASSCF geometries or the use of the time-dependent DFT (TDDFT) method upon CIS geometries gives a barrierless process. Optimization of geometries (minima and transition-state structures) at the TDDFT level leads to a small but non-negligible energy barrier for the proton-transfer reaction in S 1 and global energies that fit quite well with the known experimental (spectroscopic and femtochemistry) data. Finally the effect of a polar environment is analyzed through a continuum model, which gives only a small difference from the previous gas-phase results. This points out that the remarkable changes in the photochemistry of 3HF observed experimentally are not to be solely attributed to the polarity of the surrounding media

  11. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Casadesus, Ricard [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322 (United States); Vendrell, Oriol [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Moreno, Miquel [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain)], E-mail: mmf@klingon.uab.es; Lluch, Jose M. [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Morokuma, Keiji [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322 (United States)

    2006-06-20

    The intramolecular proton-transfer reaction in 3-hydroxyflavone (3HF) is theoretically studied both in the ground (S{sub 0}) and first singlet excited (S{sub 1}) electronic states. In S{sub 0} the proton-transfer reaction is shown to be quite unfavorable at the DFT (B3LYP) level. However, the back proton transfer is found to be a feasible process with a small energy barrier, both results being in qualitative agreement with known experimental facts. Different theoretical levels are considered and compared for S{sub 1}. The ab initio configuration interaction singles (CIS) method overestimates the energy of S{sub 1} and give too high energy barriers for the proton-transfer reaction. The complete active space SCF (CASSCF) method gives a more reasonable value but the inclusion of the dynamical correlation through second-order perturbation theory (CASPT2) upon CASSCF geometries or the use of the time-dependent DFT (TDDFT) method upon CIS geometries gives a barrierless process. Optimization of geometries (minima and transition-state structures) at the TDDFT level leads to a small but non-negligible energy barrier for the proton-transfer reaction in S{sub 1} and global energies that fit quite well with the known experimental (spectroscopic and femtochemistry) data. Finally the effect of a polar environment is analyzed through a continuum model, which gives only a small difference from the previous gas-phase results. This points out that the remarkable changes in the photochemistry of 3HF observed experimentally are not to be solely attributed to the polarity of the surrounding media.

  12. Clinical effectiveness of elective single versus double embryo transfer: meta-analysis of individual patient data from randomised trials

    NARCIS (Netherlands)

    McLernon, D. J.; Harrild, K.; Bergh, C.; Davies, M. J.; de Neubourg, D.; Dumoulin, J. C. M.; Gerris, J.; Kremer, J. A. M.; Martikainen, H.; Mol, B. W.; Norman, R. J.; Thurin-Kjellberg, A.; Tiitinen, A.; van Montfoort, A. P. A.; van Peperstraten, A. M.; van Royen, E.; Bhattacharya, S.

    2010-01-01

    Objective To compare the effectiveness of elective single embryo transfer versus double embryo transfer on the outcomes of live birth, multiple live birth, miscarriage, preterm birth, term singleton birth, and low birth weight after fresh embryo transfer, and on the outcomes of cumulative live birth

  13. Exploration of conformational changes in lactose permease upon sugar binding and proton transfer through coarse-grained simulations.

    Science.gov (United States)

    Jewel, Yead; Dutta, Prashanta; Liu, Jin

    2017-10-01

    Escherichia coli lactose permease (LacY) actively transports lactose and other galactosides across cell membranes through lactose/H + symport process. Lactose/H + symport is a highly complex process that involves sugar translocation, H + transfer, and large-scale protein conformational changes. The complete picture of lactose/H + symport is largely unclear due to the complexity and multiscale nature of the process. In this work, we develop the force field for sugar molecules compatible with PACE, a hybrid and coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid. After validation, we implement the new force field to investigate the binding of a β-d-galactopyranosyl-1-thio- β-d-galactopyranoside (TDG) molecule to a wild-type LacY. Results show that the local interactions between TDG and LacY at the binding pocket are consistent with the X-ray experiment. Transitions from inward-facing to outward-facing conformations upon TDG binding and protonation of Glu269 have been achieved from ∼5.5 µs simulations. Both the opening of the periplasmic side and closure of the cytoplasmic side of LacY are consistent with double electron-electron resonance and thiol cross-linking experiments. Our analysis suggests that the conformational changes of LacY are a cumulative consequence of interdomain H-bonds breaking at the periplasmic side, interdomain salt-bridge formation at the cytoplasmic side, and the TDG orientational changes during the transition. © 2017 Wiley Periodicals, Inc.

  14. Squeezing survival and transfer in single and double electromagnetically induced transparency

    International Nuclear Information System (INIS)

    Ding, J L; Hou, B P; Wang, S J

    2010-01-01

    We investigate the propagation and storage of a squeezed vacuum as the probe light in a collection of N four-level tripod configuration atoms under the condition of single or double electromagnetically induced transparency (EIT). The squeezing of the probe light is well preserved in both the single transparency channel and the double transparency one. On the other hand, the effects of the ground state dephasing rates on the propagation and storage of the squeezed vacuum are investigated. It is found that the maximum squeezing at the transparency points is suppressed by the dephasing rates in single or double EIT. Meanwhile, the mapping of the squeezing of the probe light onto the atomic ground coherences or onto the two atomic dark-state polaritons is also studied. In the absence of the Langevin atomic noise, the quasi-ideal squeezing transfer between the squeezed vacuum and the atomic ground coherences or the dark-state polaritons can be realized in such a system. When considering the Langevin atomic noise, the quantum characteristics of the atomic coherences at resonance are submerged by the Langevin noise, while in the scenario of the dark-state polariton, it is found that squeezing transfer onto one polariton is damaged, but the squeezing transfer onto the other polariton survives even in the presence of the Langevin noise.

  15. Heat transfer analyses for grout disposal of radioactive double-shell slurry and customer wastes

    International Nuclear Information System (INIS)

    Robinson, S.M.; Gilliam, T.M.; McDaniel, E.W.

    1987-04-01

    Grout immobilization is being considered by Rockwell Hanford Operations (Rockwell Hanford) as a permanent disposal method for several radioactive waste streams. These include disposal of customer and double-shell slurry wastes in earthen trenches and in single-shell underground waste storage tanks. Heat transfer studies have previously been made to determine the maximum heat loading for grout disposal of various wastes under similar conditions, but a sensitivity analysis of temperature profiles to input parameters was needed. This document presents the results of heat transfer calculations for trenches containing grouted customer and double-shell slurry wastes and for in situ disposal of double-shell wastes in single-shell, domed concrete storage tanks. It discusses the conditions that lead to maximum grout temperatures of 250 0 F during the curing stage and 350 0 F thereafter and shows the dependence of these temperatures on input parameters such as soil and grout thermal conductivity, grout specific heat, waste loading, and disposal geometries. Transient heat transfer calculations were made using the HEATING6 computer code to predict temperature profiles in solidified low-level radioactive waste disposal scenarios at the Rockwell Hanford site. The calculations provide guidance for the development of safe, environmentally acceptable grout formulas for the Transportable Grout Facility. 11 refs

  16. Spin-locking vs. chemical exchange saturation transfer MRI for investigating chemical exchange process between water and labile metabolite protons

    Science.gov (United States)

    Jin, Tao; Autio, Joonas; Obata, Takayuki; Kim, Seong-Gi

    2010-01-01

    Chemical exchange saturation transfer (CEST) and spin-locking (SL) experiments were both able to probe the exchange process between protons of non-equivalent chemical environments. To compare the characteristics of the CEST and SL approaches in the study of chemical exchange effects, we performed CEST and SL experiments at varied pH and concentrated metabolites with exchangeable amide, amine, and hydroxyl protons at 9.4 T. Our results show that: i) On-resonance SL is most sensitive to chemical exchanges in the intermediate exchange regime and is able to detect hydroxyl and amine protons on a millimolar concentration scale. Off-resonance SL and CEST approaches are sensitive to slow-exchanging protons when an optimal SL or saturation pulse power matches the exchanging rate, respectively. ii) Offset frequency-dependent SL and CEST spectra are very similar, and can be explained well with an SL model recently developed by Trott and Palmer. iii) The exchange rate and population of metabolite protons can be determined from offset-dependent SL or CEST spectra or from on-resonance SL relaxation dispersion measurements. iv) The asymmetry of the magnetization transfer ratio (MTRasym) is highly dependent on the choice of saturation pulse power. In the intermediate exchange regime, MTRasym becomes complicated and should be interpreted with care. PMID:21500270

  17. Spin-locking versus chemical exchange saturation transfer MRI for investigating chemical exchange process between water and labile metabolite protons.

    Science.gov (United States)

    Jin, Tao; Autio, Joonas; Obata, Takayuki; Kim, Seong-Gi

    2011-05-01

    Chemical exchange saturation transfer (CEST) and spin-locking (SL) experiments were both able to probe the exchange process between protons of nonequivalent chemical environments. To compare the characteristics of the CEST and SL approaches in the study of chemical exchange effects, we performed CEST and SL experiments at varied pH and concentrated metabolite phantoms with exchangeable amide, amine, and hydroxyl protons at 9.4 T. Our results show that: (i) on-resonance SL is most sensitive to chemical exchanges in the intermediate-exchange regime and is able to detect hydroxyl and amine protons on a millimolar concentration scale. Off-resonance SL and CEST approaches are sensitive to slow-exchanging protons when an optimal SL or saturation pulse power matches the exchanging rate, respectively. (ii) Offset frequency-dependent SL and CEST spectra are very similar and can be explained well with an SL model recently developed by Trott and Palmer (J Magn Reson 2002;154:157-160). (iii) The exchange rate and population of metabolite protons can be determined from offset-dependent SL or CEST spectra or from on-resonance SL relaxation dispersion measurements. (iv) The asymmetry of the magnetization transfer ratio (MTR(asym)) is highly dependent on the choice of saturation pulse power. In the intermediate-exchange regime, MTR(asym) becomes complicated and should be interpreted with care. Copyright © 2010 Wiley-Liss, Inc.

  18. Ab initio study of the excited-state coupled electron-proton-transfer process in the 2-aminopyridine dimer

    International Nuclear Information System (INIS)

    Sobolewski, Andrzej L.; Domcke, Wolfgang

    2003-01-01

    The low-lying 1 ππ* excited states of the 2-aminopyridine dimer have been investigated with multi-reference ab initio methods (CASSCF and MRMP2). The 2-aminopyridine dimer can be considered as a mimetic model of Watson-Crick DNA base pairs. The reaction path and the energy profile for single proton transfer in the lowest 1 ππ* inter-monomer charge-transfer state have been obtained. A weakly avoided crossing of the 1 ππ* surface with the electronic ground-state surface has been found near the single-proton-transfer minimum of the 1 ππ* surface. From the splitting of the adiabatic surfaces at the avoided crossing, an internal-conversion lifetime of the excited state of <100 ps has been estimated. The potential relevance of these results for the rationalization of radiation-induced mutations and the photostability of the genetic code is briefly discussed

  19. Linear Energy Transfer-Guided Optimization in Intensity Modulated Proton Therapy: Feasibility Study and Clinical Potential

    Energy Technology Data Exchange (ETDEWEB)

    Giantsoudi, Drosoula, E-mail: dgiantsoudi@partners.org [Department of Radiation Oncology, Massachusetts General Hospital and Harvard Medical School, Boston, Massachusetts (United States); Grassberger, Clemens; Craft, David; Niemierko, Andrzej; Trofimov, Alexei; Paganetti, Harald [Department of Radiation Oncology, Massachusetts General Hospital and Harvard Medical School, Boston, Massachusetts (United States)

    2013-09-01

    Purpose: To investigate the feasibility and potential clinical benefit of linear energy transfer (LET) guided plan optimization in intensity modulated proton therapy (IMPT). Methods and Materials: A multicriteria optimization (MCO) module was used to generate a series of Pareto-optimal IMPT base plans (BPs), corresponding to defined objectives, for 5 patients with head-and-neck cancer and 2 with pancreatic cancer. A Monte Carlo platform was used to calculate dose and LET distributions for each BP. A custom-designed MCO navigation module allowed the user to interpolate between BPs to produce deliverable Pareto-optimal solutions. Differences among the BPs were evaluated for each patient, based on dose–volume and LET–volume histograms and 3-dimensional distributions. An LET-based relative biological effectiveness (RBE) model was used to evaluate the potential clinical benefit when navigating the space of Pareto-optimal BPs. Results: The mean LET values for the target varied up to 30% among the BPs for the head-and-neck patients and up to 14% for the pancreatic cancer patients. Variations were more prominent in organs at risk (OARs), where mean LET values differed by a factor of up to 2 among the BPs for the same patient. An inverse relation between dose and LET distributions for the OARs was typically observed. Accounting for LET-dependent variable RBE values, a potential improvement on RBE-weighted dose of up to 40%, averaged over several structures under study, was noticed during MCO navigation. Conclusions: We present a novel strategy for optimizing proton therapy to maximize dose-averaged LET in tumor targets while simultaneously minimizing dose-averaged LET in normal tissue structures. MCO BPs show substantial LET variations, leading to potentially significant differences in RBE-weighted doses. Pareto-surface navigation, using both dose and LET distributions for guidance, provides the means for evaluating a large variety of deliverable plans and aids in

  20. Reoptimization of Intensity Modulated Proton Therapy Plans Based on Linear Energy Transfer

    Energy Technology Data Exchange (ETDEWEB)

    Unkelbach, Jan, E-mail: junkelbach@mgh.harvard.edu [Department of Radiation Oncology, Massachusetts General Hospital, Boston, Massachusetts (United States); Botas, Pablo [Department of Radiation Oncology, Massachusetts General Hospital, Boston, Massachusetts (United States); Faculty of Physics, Ruprecht-Karls-Universität Heidelberg, Heidelberg (Germany); Giantsoudi, Drosoula; Gorissen, Bram L.; Paganetti, Harald [Department of Radiation Oncology, Massachusetts General Hospital, Boston, Massachusetts (United States)

    2016-12-01

    Purpose: We describe a treatment plan optimization method for intensity modulated proton therapy (IMPT) that avoids high values of linear energy transfer (LET) in critical structures located within or near the target volume while limiting degradation of the best possible physical dose distribution. Methods and Materials: To allow fast optimization based on dose and LET, a GPU-based Monte Carlo code was extended to provide dose-averaged LET in addition to dose for all pencil beams. After optimizing an initial IMPT plan based on physical dose, a prioritized optimization scheme is used to modify the LET distribution while constraining the physical dose objectives to values close to the initial plan. The LET optimization step is performed based on objective functions evaluated for the product of LET and physical dose (LET×D). To first approximation, LET×D represents a measure of the additional biological dose that is caused by high LET. Results: The method is effective for treatments where serial critical structures with maximum dose constraints are located within or near the target. We report on 5 patients with intracranial tumors (high-grade meningiomas, base-of-skull chordomas, ependymomas) in whom the target volume overlaps with the brainstem and optic structures. In all cases, high LET×D in critical structures could be avoided while minimally compromising physical dose planning objectives. Conclusion: LET-based reoptimization of IMPT plans represents a pragmatic approach to bridge the gap between purely physical dose-based and relative biological effectiveness (RBE)-based planning. The method makes IMPT treatments safer by mitigating a potentially increased risk of side effects resulting from elevated RBE of proton beams near the end of range.

  1. Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II

    Science.gov (United States)

    Maupin, C. Mark; Castillo, Norberto; Taraphder, Srabani; Tu, Chingkuang; McKenna, Robert; Silverman, David N.; Voth, Gregory A.

    2011-01-01

    In human carbonic anhydrase II (HCA II) the mutation of position 64 from histidine to alanine (H64A) disrupts the rate limiting proton transfer (PT) event, resulting in a reduction of the catalytic activity of the enzyme as compared to the wild-type. Potential of mean force (PMF) calculations utilizing the multistate empirical valence bond (MS-EVB) methodology for H64A HCA II give a PT free energy barrier significantly higher than that found in the wild-type enzyme. This high barrier, determined in the absence of exogenous buffer and assuming no additional ionizable residues in the PT pathway, indicates the likelihood of alternate enzyme pathways that utilize either ionizable enzyme residues (self-rescue) and/or exogenous buffers (chemical rescue). It has been shown experimentally that the catalytic activity of H64A HCA II can be chemically rescued to near wild type levels by the addition of the exogenous buffer 4-methylimidazole (4MI). Crystallographic studies have identified two 4MI binding sites, yet site specific mutations intended to disrupt 4MI binding have demonstrated these sites to be non-productive. In the present work MS-EVB simulations show that binding of 4MI near Thr199 in the H64A HCA II mutant, a binding site determined by NMR spectroscopy, results in a viable chemical rescue pathway. Additional viable rescue pathways are also identified where 4MI acts as a proton transport intermediary from the active site to ionizable residues on the rim of the active site, revealing a probable mode of action for the chemical rescue pathway PMID:21452838

  2. Linear Energy Transfer-Guided Optimization in Intensity Modulated Proton Therapy: Feasibility Study and Clinical Potential

    International Nuclear Information System (INIS)

    Giantsoudi, Drosoula; Grassberger, Clemens; Craft, David; Niemierko, Andrzej; Trofimov, Alexei; Paganetti, Harald

    2013-01-01

    Purpose: To investigate the feasibility and potential clinical benefit of linear energy transfer (LET) guided plan optimization in intensity modulated proton therapy (IMPT). Methods and Materials: A multicriteria optimization (MCO) module was used to generate a series of Pareto-optimal IMPT base plans (BPs), corresponding to defined objectives, for 5 patients with head-and-neck cancer and 2 with pancreatic cancer. A Monte Carlo platform was used to calculate dose and LET distributions for each BP. A custom-designed MCO navigation module allowed the user to interpolate between BPs to produce deliverable Pareto-optimal solutions. Differences among the BPs were evaluated for each patient, based on dose–volume and LET–volume histograms and 3-dimensional distributions. An LET-based relative biological effectiveness (RBE) model was used to evaluate the potential clinical benefit when navigating the space of Pareto-optimal BPs. Results: The mean LET values for the target varied up to 30% among the BPs for the head-and-neck patients and up to 14% for the pancreatic cancer patients. Variations were more prominent in organs at risk (OARs), where mean LET values differed by a factor of up to 2 among the BPs for the same patient. An inverse relation between dose and LET distributions for the OARs was typically observed. Accounting for LET-dependent variable RBE values, a potential improvement on RBE-weighted dose of up to 40%, averaged over several structures under study, was noticed during MCO navigation. Conclusions: We present a novel strategy for optimizing proton therapy to maximize dose-averaged LET in tumor targets while simultaneously minimizing dose-averaged LET in normal tissue structures. MCO BPs show substantial LET variations, leading to potentially significant differences in RBE-weighted doses. Pareto-surface navigation, using both dose and LET distributions for guidance, provides the means for evaluating a large variety of deliverable plans and aids in

  3. Measurement of the double-differential inclusive jet cross section in proton-proton collisions at √(s) = 13 TeV

    International Nuclear Information System (INIS)

    Khachatryan, V.; Sirunyan, A.M.; Tumasyan, A.

    2016-01-01

    A measurement of the double-differential inclusive jet cross section as a function of jet transverse momentum pT and absolute jet rapidity vertical stroke y vertical stroke is presented. The analysis is based on proton-proton collisions collected by the CMS experiment at the LHC at a centre-of-mass energy of 13 TeV. The data samples correspond to integrated luminosities of 71 and 44 pb -1 for vertical stroke y vertical stroke < 3 and 3.2 < vertical stroke y vertical stroke < 4.7, respectively. Jets are reconstructed with the anti-k t clustering algorithm for two jet sizes, R, of 0.7 and 0.4, in a phase space region covering jet p T up to 2 TeV and jet rapidity up to vertical stroke y vertical stroke = 4.7. Predictions of perturbative quantum chromodynamics at next-to-leading order precision, complemented with electroweak and nonperturbative corrections, are used to compute the absolute scale and the shape of the inclusive jet cross section. The cross section difference in R, when going to a smaller jet size of 0.4, is best described by Monte Carlo event generators with next-to-leading order predictions matched to parton showering, hadronisation, and multiparton interactions. In the phase space accessible with the new data, this measurement provides a first indication that jet physics is as well understood at √(s) = 13 TeV as at smaller centre-of-mass energies. (orig.)

  4. Economic evaluations of single- versus double-embryo transfer in IVF.

    Science.gov (United States)

    Fiddelers, A A A; Severens, J L; Dirksen, C D; Dumoulin, J C M; Land, J A; Evers, J L H

    2007-01-01

    Multiple pregnancies lead to complications and induce high costs. The most successful way to decrease multiple pregnancies in IVF is to transfer only one embryo, which might reduce the efficacy of treatment. The objective of this review is to determine which embryo-transfer policy is most cost-effective: elective single-embryo transfer (eSET) or double-embryo transfer (DET). Several databases were searched for (cost* or econ*) and (single embryo* or double embryo* or one embryo* or two embryo* or elect* embryo or multip* embryo*). On the basis of five exclusion criteria, titles and abstracts were screened by two individual reviewers. The remaining papers were read for further selection, and data were extracted from the selected studies. A total of 496 titles were identified through the searches and resulted in the selection of one observational study and three randomized studies. Study characteristics, total costs and probability of live births were extracted. Besides this, cost-effectiveness and incremental cost-effectiveness were derived. It can be concluded that DET is the most expensive strategy. DET is also most effective if performed in one fresh cycle. eSET is only preferred from a cost-effectiveness point of view when performed in good prognosis patients and when frozen/thawed cycles are included. If frozen/thawed cycles are excluded, the choice between eSET and DET depends on how much society is willing to pay for one extra successful pregnancy.

  5. Proton transfer processes in selenourea: UV-induced selenone → selenol photoreaction and ground state selenol → selenone proton tunneling

    International Nuclear Information System (INIS)

    Rostkowska, Hanna; Lapinski, Leszek; Khvorostov, Artem; Nowak, Maciej J.

    2004-01-01

    Infrared spectrum of selenourea isolated in low temperature Ar matrix indicates that monomers of this compound adopt exclusively the selenone tautomeric form. UV irradiation (λ>345 nm) of matrix-isolated selenourea leads to generation of the selenol tautomer (isoselenourea). Two conformers of the selenol tautomer with imino N-H bond oriented anti or syn with respect to the Se-H group were photoproduced. For the matrix kept at 10 K and in darkness, a proton tunneling transforming the photoproduced selenol anti form back into the initial selenone tautomer was observed. The time constant of this process was 16 h. The asymmetric barrier for the selenol → selenone proton tunneling was estimated at MP2/6-311++G(2d,p) level to be as high as 95 kJ mol -1 (7940 cm -1 ). The relation between the height of the barrier and the time constant of proton tunneling was discussed by comparing the current case with that previously studied for thiourea [J. Phys. Chem. A 107 (2003) 6373

  6. Analysis of fluid flow and heat transfer in a double pipe heat exchanger with porous structures

    International Nuclear Information System (INIS)

    Targui, N.; Kahalerras, H.

    2008-01-01

    A numerical study of flow and heat transfer characteristics is made in a double pipe heat exchanger with porous structures inserted in the annular gap in two configurations: on the inner cylinder (A) and on both the cylinders in a staggered fashion (B). The flow field in the porous regions is modelled by the Darcy-Brinkman-Forchheimer model and the finite volume method is used to solve the governing equations. The effects of several parameters such as Darcy number, porous structures thickness and spacing and thermal conductivity ratio are considered in order to look for the most appropriate properties of the porous structures that allow optimal heat transfer enhancement. It is found that the highest heat transfer rates are obtained when the porous structures are attached in configuration B especially at small spacing and high thicknesses

  7. Mechanistic photodecarboxylation of pyruvic acid: Excited-state proton transfer and three-state intersection

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Xue-Ping; Fang, Qiu, E-mail: fangqiu917@bnu.edu.cn; Cui, Ganglong, E-mail: ganglong.cui@bnu.edu.cn [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2014-10-21

    Photodissociation dynamics of pyruvic acid experimentally differs from that of commonly known ketones. We have employed the complete active space self-consistent field and its multi-state second-order perturbation methods to study its photodissociation mechanism in the S{sub 0}, T{sub 1}, and S{sub 1} states. We have uncovered four nonadiabatic photodecarboxylation paths. (i) The S{sub 1} system relaxes via an excited-state intramolecular proton transfer (ESIPT) to a hydrogen-transferred tautomer, near which an S{sub 1}/S{sub 0} conical intersection funnels the S{sub 1} to S{sub 0} state. Then, some trajectories continue completing the decarboxylation reaction in the S{sub 0} state; the remaining trajectories via a reverse hydrogen transfer return to the S{sub 0} minimum, from which a thermal decarboxylation reaction occurs. (ii) Due to a small S{sub 1} −T{sub 1} energy gap and a large S{sub 1}/T{sub 1} spin-orbit coupling, an efficient S{sub 1} → T{sub 1} intersystem crossing process happens again near this S{sub 1}/S{sub 0} conical intersection. When decaying to T{sub 1} state, a direct photodecarboxylation proceeds. (iii) Prior to ESIPT, the S{sub 1} system first decays to the T{sub 1} state via an S{sub 1} → T{sub 1} intersystem crossing; then, the T{sub 1} system evolves to a hydrogen-transferred tautomer. Therefrom, an adiabatic T{sub 1} decarboxylation takes place due to a small barrier of 7.7 kcal/mol. (iv) Besides the aforementioned T{sub 1} ESIPT process, there also exists a comparable Norrish type I reaction in the T{sub 1} state, which forms the ground-state products of CH{sub 3}CO and COOH. Finally, we have found that ESIPT plays an important role. It closes the S{sub 1}-T{sub 1} and S{sub 1}-S{sub 0} energy gaps, effecting an S{sub 1}/T{sub 1}/S{sub 0} three-state intersection region, and mediating nonadiabatic photodecarboxylation reactions of pyruvic acid.

  8. TDDFT study on excited state intramolecular proton transfer mechanism in 2-amino-3-(2‧-benzazolyl)-quinolines

    Science.gov (United States)

    Jia, Xueli; Li, Chaozheng; Li, Donglin; Liu, Yufang

    2018-03-01

    The intramolecular proton transfer reaction of the 2-amino-3-(2‧-benzoxazolyl)-quinoline (ABO) and 2-amino-3-(2‧-benzothiazolyl)-quinoline (ABT) molecules in both S0 and S1 states at B3LYP/6-311 ++G(d,p) level in ethanol solvent have been studied to reveal the deactivation mechanism of the tautomers of the two molecules from the S1 state to the S0 state. The results show that the tautomers of ABO and ABT molecules may return to the S0 state by emitting fluorescence. In addition, the bond lengths, angles and infrared spectra are analyzed to confirm the hydrogen bonds strengthened upon photoexcitation, which can facilitate the proton transfer process. The frontier molecular orbitals (MOs) and natural bond orbital (NBO) are also calculated to indicate the intramolecular charge transfer which can be used to explore the tendency of ESIPT reaction. The potential energy surfaces of the ABO and ABT molecules in the S0 and S1 states have been constructed. According to the energy potential barrier of 9.12 kcal/mol for ABO molecule and 5.96 kcal/mol for ABT molecule, it can be indicated that the proton transfer may occur in the S1 state.

  9. Measurement of the proton form factor ratio at low momentum transfer

    Energy Technology Data Exchange (ETDEWEB)

    Friedman, Moshe [Hebrew Univ. of Jerusalem (Israel)

    2016-08-01

    Experiment E08-007-II measured the proton elastic form factor ratio μGE=GM in the momentum transfer range of Q2 ~ 0.02 - 0.08 GeV2, the lowest ever measured by polarization transfer techniques. The experiment was performed at the Thomas Jefferson National Accelerator Facility in Newport News, Virginia, USA during 2012. A polarized electron beam with energies of 1.1, 1.7, and 2.2 GeV was elastically scattered off a polarized solid NH3 target. The asymmetries between the cross section of positive and negative helicity states of the beam were determined. These asymmetries can be used to determine the form factor ratio. In this thesis, we present the asymmetry analysis of the experiment, discuss the main challenges and show preliminary results for part of the data. Preliminary asymmetries indicate an increase in the form factor ratio above unity. However, a complete analysis is required before any conclusion can be made. Further analysis is ongoing, and final asymmetry results and form factor extraction is expected during 2017. We also present first results for 14N asymmetries for elastic and quasi-elastic scattering. The measured asymmetries are in agreement with the shell model approximation, within the low accuracy of the measurement. A change in the asymmetry sign between the elastic and the quasi-elastic processes is seen, and should motivate further theoretical studies. These experimental asymmetries will also be useful for systematic studies of other experiments using polarized NH3 targets.

  10. Spin Transfer in Inclusive Λ0 Production by Transversely Polarized Protons at 200GeV/c

    International Nuclear Information System (INIS)

    Grosnick, D.P.; Hill, D.A.; Laghai, M.; Lopiano, D.; Ohashi, Y.; Spinka, H.; Stanek, R.W.; Underwood, D.G.; Yokosawa, A.; Bystricky, J.; Lehar, F.; Lesquen, A. de; Rossum, L. van; Cossairt, J.D.; Read, A.L.; Iwatani, K.; Belikov, N.I.; Derevschikov, A.A.; Grachov, O.A.; Matulenko, Y.A.; Meschanin, A.P.; Nurushev, S.B.; Patalakha, D.I.; Rykov, V.L.; Solovyanov, V.L.; Vasiliev, A.N.; Akchurin, N.; Onel, Y.; Maki, T.; Enyo, H.; Funahashi, H.; Goto, Y.; Iijima, T.; Imai, K.; Itow, Y.; Makino, S.; Masaike, A.; Miyake, K.; Nagamine, T.; Saito, N.; Yamashita, S.; Takashima, R.; Takeutchi, F.; Kuroda, K.; Michalowicz, A.; Rappazzo, G.F.; Salvato, G.; Luehring, F.C.; Miller, D.H.; Tamura, N.; Yoshida, T.; Adams, D.L.; Bonner, B.E.; Corcoran, M.D.; Cranshaw, J.; Nessi-Tedaldi, F.; Nessi, M.; Nguyen, C.; Roberts, J.B.; Skeens, J.; White, J.L.; Bravar, A.

    1997-01-01

    Surprisingly large polarizations in hyperon production by unpolarized protons have been known for a long time. The spin dynamics of the production process can be further investigated with polarized beams. Recently, a negative asymmetry A N was found in inclusive Λ 0 production with a 200GeV/c transversely polarized proton beam. The depolarization D NN in p↑+p→Λ 0 +X has been measured with the same beam over a wide x F range and at moderate p T . D NN reaches positive values of about 30% at high x F and p T ∼1.0GeV/c . This result shows a sizable spin transfer from the incident polarized proton to the outgoing Λ 0 . copyright 1997 The American Physical Society

  11. Applying protein-based amide proton transfer MR imaging to distinguish solitary brain metastases from glioblastoma

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Hao; Zou, Tianyu; Wang, Xianlong; Du, Yongxing; Jiang, Chunxiu; Ma, Ling; Zhu, Jianbin; He, Wen; Rui, Qihong; Wen, Zhibo [Zhujiang Hospital, Southern Medical University, Department of Radiology, Guangzhou, Guangdong (China); Lou, Huiling [The First People' Hospital of Guangzhou, Department of Geriatrics, Guangzhou, Guangdong (China); Jiang, Shanshan [Zhujiang Hospital, Southern Medical University, Department of Radiology, Guangzhou, Guangdong (China); Johns Hopkins University School of Medicine, Division of MR Research, Department of Radiology, Baltimore, MD (United States); Huang, Zhongqing [Shantou University Medical College, Department of Medical Image Center, Yuebei People' s Hospital, Shantou, Guangdong (China); Zhou, Jianyuan [Johns Hopkins University School of Medicine, Division of MR Research, Department of Radiology, Baltimore, MD (United States)

    2017-11-15

    To determine the utility of amide proton transfer-weighted (APTw) MR imaging in distinguishing solitary brain metastases (SBMs) from glioblastomas (GBMs). Forty-five patients with SBMs and 43 patients with GBMs underwent conventional and APT-weighted sequences before clinical intervention. The APTw parameters and relative APTw (rAPTw) parameters in the tumour core and the peritumoral brain zone (PBZ) were obtained and compared between SBMs and GBMs. The receiver-operating characteristic (ROC) curve was used to assess the best parameter for distinguishing between the two groups. The APTw{sub max}, APTw{sub min}, APTw{sub mean}, rAPTw{sub max}, rAPTw{sub min} or rAPTw{sub mean} values in the tumour core were not significantly different between the SBM and GBM groups (P = 0.141, 0.361, 0.221, 0.305, 0.578 and 0.448, respectively). However, the APTw{sub max}, APTw{sub min}, APTw{sub mean}, rAPTw{sub max}, rAPTw{sub min} or rAPTw{sub mean} values in the PBZ were significantly lower in the SBM group than in the GBM group (P < 0.001). The APTw{sub min} values had the highest area under the ROC curve 0.905 and accuracy 85.2% in discriminating between the two neoplasms. As a noninvasive imaging method, APT-weighted MR imaging can be used to distinguish SBMs from GBMs. (orig.)

  12. Humidity independent mass spectrometry for gas phase chemical analysis via ambient proton transfer reaction.

    Science.gov (United States)

    Zhu, Hongying; Huang, Guangming

    2015-03-31

    In this work, a humidity independent mass spectrometric method was developed for rapid analysis of gas phase chemicals. This method is based upon ambient proton transfer reaction between gas phase chemicals and charged water droplets, in a reaction chamber with nearly saturate humidity under atmospheric pressure. The humidity independent nature enables direct and rapid analysis of raw gas phase samples, avoiding time- and sample-consuming sample pretreatments in conventional mass spectrometry methods to control sample humidity. Acetone, benzene, toluene, ethylbenzene and meta-xylene were used to evaluate the analytical performance of present method. The limits of detection for benzene, toluene, ethylbenzene and meta-xylene are in the range of ∼0.1 to ∼0.3 ppbV; that of benzene is well below the present European Union permissible exposure limit for benzene vapor (5 μg m(-3), ∼1.44 ppbV), with linear ranges of approximately two orders of magnitude. The majority of the homemade device contains a stainless steel tube as reaction chamber and an ultrasonic humidifier as the source of charged water droplets, which makes this cheap device easy to assemble and facile to operate. In addition, potential application of this method was illustrated by the real time identification of raw gas phase chemicals released from plants at different physiological stages. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Structural, photophysical, and theoretical studies of imidazole-based excited-state intramolecular proton transfer molecules

    Science.gov (United States)

    Somasundaram, Sivaraman; Kamaraj, Eswaran; Hwang, Su Jin; Park, Sanghyuk

    2018-02-01

    Imidazole-based excited state intramolecular proton transfer (ESIPT) blue fluorescent molecules, 2-(1-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol (BHPI-Cl) and 2-(1-(4-bromophenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol (BHPI-Br) were designed and synthesized by Debus-Radziszewski method through a one-pot multicomponent reaction in high yield. The synthesized compounds were fully characterized by 1H NMR, 13C NMR, FT-IR, FT-Raman, GC-Mass, and elemental analysis. The molecular structures in single crystal lattice were studied by X-ray crystallographic analysis. Because of the intramolecular hydrogen bonding, hydroxyphenyl group is planar to the central imidazole ring, while the other phenyl rings gave distorted conformations to the central heterocyclic ring. BHPI-Cl and BHPI-Br molecules showed intense ESIPT fluorescence at 480 nm, because the two twisted phenyl rings on 4- and 5-positions have reduced intermolecular interaction between adjacent molecules in each crystal through a head-to-tail packing manner. Quantum chemical calculations of energies were carried out by (TD-)DFT using B3LYP/6-31G(d, p) basis set to predict the electronic absorption spectra of the compounds, and they showed good agreement between the computational and the experimental values. The thermal analyses of the synthesized molecules were also carried out by TGA/DSC method.

  14. Excited state proton transfer in 9-aminoacridine carboxamides in water and in DNA

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Charles A. [Iowa State Univ., Ames, IA (United States)

    1995-09-26

    The 9-aminoacridine molecule is important in several different fields of chemistry. The absorption and fluorescence spectra of this compound are pH sensitive and it is this property that allowed it to be used as a pH probe in different chemical environments. The compound exhibits proton transfer reactions which are among the most fundamental of chemical reactions. The planarity of 9-aminoacridine allows it to intercalate into DNA. Intercalation is a process in which the aromatic flat surface of the intercalator inserts between adjacent base pairs of DNA. The large surface area of 9-aminoacridine`s fused tricyclic ring system allows strong intercalative binding through van der Waals attractions. 9-aminoacridine and many of its derivatives have been tried as possible antitumor drugs. The cytotoxicity of an antitumor agent can be dramatically increased through the addition of one or two cationic side chains. This increase in cytotoxicity using the 9-aminoacridine compound as a parent molecule has been investigated through various derivatives with cationic side chains consisting of different number of carbon atoms between the proximal and distal N atoms. Similar derivatives varied the position of the carboxamide side chain on the aromatic ring system. The objective of this work is to first create a baseline study of the excited state kinetics of the 9-aminoacridine carboxamides in the absence of DNA. The baseline study will allow the excited state kinetics of these antitumor drugs when placed in DNA to be more fully understood.

  15. Experimental and computational studies on creatininium 4-nitrobenzoate - An organic proton transfer complex

    Science.gov (United States)

    Thirumurugan, R.; Anitha, K.

    2017-10-01

    A new organic proton transfer complex of creatininium 4-nitrobenzoate (C4NB) has been synthesized and its single crystals were grown successfully by slow evaporation technique. The grown single crystal was subjected to various characterization techniques like single crystal X-ray diffraction (SCXRD), FTIR, FT-Raman and Kurtz-Perry powder second harmonic generation (SHG). The SCXRD analysis revealed that C4NB was crystallized into orthorhombic crystal system, with noncentrosymmetric (NCS), P212121 space group. The creatininium cation and 4-nitrobenzoate anion were connected through a pair of N__H⋯O hydrogen bonds (N(3)__H(6) ⋯ O(3) (x+1, y, z) and N(2)__H(5) &ctdot O(2) (x-1/2, -y-1/2, -z+2)) and fashioned a R22(8) ring motif. The crystal structure was stabilized by strong N__H⋯O and weak C__H⋯O intermolecular interactions and it was quantitatively analysed by Hirshfeld surface and fingerprint (FP) analysis. FTIR and FT-Raman studies confirmed the vibrational modes of functional groups present in C4NB compound indubitably. SHG efficiency of grown crystal was 4.6 times greater than that of standard potassium dihydrogen phosphate (KDP) material. Moreover, density functional theory (DFT) studies such as Mulliken charge distribution, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) map, natural bond orbital analysis (NBO) and first order hyperpolarizability (β0) were calculated to explore the structure-property relationship.

  16. Influence of different environments on the excited-state proton transfer and dual fluorescence of fisetin

    Science.gov (United States)

    Guharay, Jayanti; Dennison, S. Moses; Sengupta, Pradeep K.

    1999-05-01

    The influence of different protic and aprotic solvent environments on the excited-state intramolecular proton transfer (ESIPT) leading to a dual fluorescence behaviour of a biologically important, naturally occurring, polyhydroxyflavone, fisetin (3,3',4',7-tetrahydroxyflavone), has been investigated. The normal fluorescence band, in particular, is extremely sensitive to solvent polarity with νmax shifting from 24 510 cm -1 in dioxane ( ET(30)=36.0) to 20 790 cm -1 in methanol ( ET(30)=55.5). This is rationalized in terms of solvent dipolar relaxation process, which also accounts for the red edge excitation shifts (REES) observed in viscous environments such as glycerol at low temperatures. Significant solvent dependence of the tautomer fluorescence properties ( νmax, yield and decay kinetics) reveals the influence of external hydrogen bonding perturbation on the internal hydrogen bond of the molecule. These excited-state relaxation phenomena and their relevant parameters have been used to probe the microenvironment of fisetin in a membrane mimetic system, namely AOT reverse micelles in n-heptane at different water/surfactant molar ratio ( w0).

  17. Monitoring benzene formation from benzoate in model systems by proton transfer reaction-mass spectrometry

    Science.gov (United States)

    Aprea, Eugenio; Biasioli, Franco; Carlin, Silvia; Märk, Tilmann D.; Gasperi, Flavia

    2008-08-01

    The presence of benzene in food and in particular in soft drinks has been reported in several studies and should be considered in fundamental investigations about formation of this carcinogen compound as well as in quality control. Proton transfer reaction-mass spectrometry (PTR-MS) has been used here for rapid, direct quantification of benzene and to monitor its formation in model systems related to the use of benzoate, a common preservative, in presence of ascorbic acid: a widespread situation that yields benzene in, e.g., soft drinks and fruit juices. Firstly, we demonstrate here that PTR-MS allows a rapid determination of benzene that is in quantitative agreement with independent solid phase micro-extraction/gas chromatography (SPME/GC) analysis. Secondly, as a case study, the effect of different sugars (sucrose, fructose and glucose) on benzene formation is investigated indicating that they inhibit its formation and that this effect is enhanced for reducing sugars. The sugar-induced inhibition of benzene formation depends on several parameters (type and concentration of sugar, temperature, time) but can be more than 80% in situations that can be expected in the storage of commercial soft drinks. This is consistent with the reported observations of higher benzene concentrations in sugar-free soft drinks.

  18. Dynamics of Chemical and Charge Transfer Reactions of Molecular Dications: IV. Proton Transfer and Reactions of Dication Isomers in the CHCl2+ +D2 System

    Czech Academy of Sciences Publication Activity Database

    Roithová, Jana; Žabka, Ján; Hrušák, Jan; Thissen, R.; Herman, Zdeněk

    2003-01-01

    Roč. 107, - (2003), s. 7347-7354 ISSN 1089-5639 R&D Projects: GA ČR GA203/00/0632; GA AV ČR KJB4040302 Grant - others:Barrande(FR) 2002-013-1 Institutional research plan: CEZ:AV0Z4040901 Keywords : dynamics of chemical * molecular dications * proton transfer Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.792, year: 2003

  19. Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole

    Science.gov (United States)

    Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

    2018-05-01

    Natural atomic charge analysis and molecular electrostatic potential (MEP) surface analysis of hydrogen bonded charge transfer (HBCT) and proton transfer (PT) complex of 3,5-dinitrobenzoic acid (DNBA) and 1,2-dimethylimidazole (DMI) have been investigated by theoretical modelling using widely employed DFT/B3LYP/6-311G(d,p) level of theory. Along with this analysis, Hirshfeld surface study of the intermolecular interactions and associated 2D finger plot for reported PT complex between DNBA and DMI have been explored.

  20. Experimental study on the self-humidification effect in proton exchange membrane fuel cells containing double gas diffusion backing layer

    International Nuclear Information System (INIS)

    Kong, Im Mo; Choi, Jong Won; Kim, Sung Il; Lee, Eun Sook; Kim, Min Soo

    2015-01-01

    Highlights: • Investigated self-humidification effect of structurally modified GDBLs in PEMFCs. • One conventional and two modified GDLs were prepared. • Structural design of the GDBLs significantly affected self-humidification. • Stacking was found to have negligible effect on self-humidification. • It can be applied readily to self-humidified PEMFCs. - Abstract: Adequate hydration of the membrane is required to ensure high proton conductivity in proton exchange membrane fuel cells (PEMFCs), which, in turn, is required for achieving high cell performances. While external humidifiers are typically used to humidify the supplied air in conventional systems, their use increases the complexity, weight, volume, and parasitic power loss in fuel cell systems, rendering them unviable in some systems, particularly for portable applications. In this study, the structure of a gas diffusion backing layer (GDBL) was modified to enhance the self-humidification effect in PEMFCs. Three types of GDLs were prepared for the experiments: a conventional GDL (GDL-A with uniform single GDBL) and two modified GDLs (GDL-A′B with uniform double GDBL and GDL-A′C with heterogeneous double GDBLs). In order to evaluate the effect of stacking and structural design on the self-humidification characteristics, some characteristics of the GDLs such as contact angle, resistance, and vapor permeation rate were measured. The electrochemical performances of the fuel cells were also measured at various relative humidity (RH) and stoichiometric ratio (SR) conditions. The results showed that stacking had a negligible effect, whereas the structural design of the GDBL had a significant effect on self-humidification. The self-humidification effect and the cell performance were improved significantly in the structurally modified GDBL. In addition, considering the actual field conditions and the results of the present study, it was concluded that the structural modifications made to the GDBL would

  1. SU-F-T-160: Commissioning of a Single-Room Double-Scattering Proton Therapy System

    Energy Technology Data Exchange (ETDEWEB)

    Jin, H; Ahmad, S; Chen, Y; Lau, A; Islam, M; Ferreira, C; Ferguson, S [University of Oklahoma Health Sciences Center, Oklahoma City, OK (United States); Keeling, V [Carti, Inc., Little Rock, AR (United States)

    2016-06-15

    Purpose: To report the detailed commissioning experience for a compact double-scattering Mevion S250 proton therapy system at a University Cancer Center site. Methods: The commissioning of the proton therapy system mainly consisted of ensuring integrity of mechanical and imaging system, beam data collection, and commissioning of a treatment planning system (TPS). First, mechanical alignment and imaging were tested including safety, interlocks, positional accuracy of couch and gantry, image quality, mechanical and imaging isocenter and so on. Second, extensive beam data (outputs, PDDs, and profiles) were collected and analyzed through effective sampling of range (R) and modulation width (M) from 24 beam options. Three different output (cGy/MU) prediction models were also commissioned as primary and secondary MU calculation tool. Third, the Varian Eclipse TPS was commissioned through five sets of data collections (in-water Bragg peak scans, in-air longitudinal fluence scans, in-air lateral profiles, in-air half-beam profiles, and an HU-to-stopping-power conversion curve) and accuracy of TPS calculation was tested using in-water scans and dose measurements with a 2D array detector with block and range compensator. Finally, an anthropomorphic phantom was scanned and heterogeneity effects were tested by inserting radiochromic films in the phantom and PET activation scans for range verification in conjunction with end-to-end test. Results: Beam characteristics agreed well with the vendor specifications; however, minor mismatches in R and M were found in some measurements during the beam data collection. These were reflected into the TPS commissioning such that the TPS could accurately predict the R and M within tolerance levels. The output models had a good agreement with measured outputs (<3% error). The end-to-end test using the film and PET showed reasonably the TPS predicted dose, R and M in heterogeneous medium. Conclusion: The proton therapy system was successfully

  2. Double perovskite cathodes for proton-conducting ceramic fuel cells: are they triple mixed ionic electronic conductors?

    Science.gov (United States)

    Téllez Lozano, Helena; Druce, John; Cooper, Samuel J; Kilner, John A

    2017-01-01

    18 O and 2 H diffusion has been investigated at a temperature of 300 °C in the double perovskite material PrBaCo 2 O 5+ δ (PBCO) in flowing air containing 200 mbar of 2 H 2 16 O. Secondary ion mass spectrometry (SIMS) depth profiling of exchanged ceramics has shown PBCO still retains significant oxygen diffusivity (~1.3 × 10 -11 cm 2 s -1 ) at this temperature and that the presence of water ( 2 H 2 16 O), gives rise to an enhancement of the surface exchange rate over that in pure oxygen by a factor of ~3. The 2 H distribution, as inferred from the 2 H 2 16 O - SIMS signal, shows an apparent depth profile which could be interpreted as 2 H diffusion. However, examination of the 3-D distribution of the signal shows it to be nonhomogeneous and probably related to the presence of hydrated layers in the interior walls of pores and is not due to proton diffusion. This suggests that PBCO acts mainly as an oxygen ion mixed conductor when used in PCFC devices, although the presence of a small amount of protonic conductivity cannot be discounted in these materials.

  3. Double perovskite cathodes for proton-conducting ceramic fuel cells: are they triple mixed ionic electronic conductors?

    Science.gov (United States)

    Téllez Lozano, Helena; Druce, John; Cooper, Samuel J.; Kilner, John A.

    2017-12-01

    18O and 2H diffusion has been investigated at a temperature of 300 °C in the double perovskite material PrBaCo2O5+δ (PBCO) in flowing air containing 200 mbar of 2H216O. Secondary ion mass spectrometry (SIMS) depth profiling of exchanged ceramics has shown PBCO still retains significant oxygen diffusivity ( 1.3 × 10-11 cm2s-1) at this temperature and that the presence of water (2H216O), gives rise to an enhancement of the surface exchange rate over that in pure oxygen by a factor of 3. The 2H distribution, as inferred from the 2H216O- SIMS signal, shows an apparent depth profile which could be interpreted as 2H diffusion. However, examination of the 3-D distribution of the signal shows it to be nonhomogeneous and probably related to the presence of hydrated layers in the interior walls of pores and is not due to proton diffusion. This suggests that PBCO acts mainly as an oxygen ion mixed conductor when used in PCFC devices, although the presence of a small amount of protonic conductivity cannot be discounted in these materials.

  4. Double-digest RAD sequencing using Ion Proton semiconductor platform (ddRADseq-ion) with nonmodel organisms.

    Science.gov (United States)

    Recknagel, Hans; Jacobs, Arne; Herzyk, Pawel; Elmer, Kathryn R

    2015-11-01

    Research in evolutionary biology involving nonmodel organisms is rapidly shifting from using traditional molecular markers such as mtDNA and microsatellites to higher throughput SNP genotyping methodologies to address questions in population genetics, phylogenetics and genetic mapping. Restriction site associated DNA sequencing (RAD sequencing or RADseq) has become an established method for SNP genotyping on Illumina sequencing platforms. Here, we developed a protocol and adapters for double-digest RAD sequencing for Ion Torrent (Life Technologies; Ion Proton, Ion PGM) semiconductor sequencing. We sequenced thirteen genomic libraries of three different nonmodel vertebrate species on Ion Proton with PI chips: Arctic charr Salvelinus alpinus, European whitefish Coregonus lavaretus and common lizard Zootoca vivipara. This resulted in ~962 million single-end reads overall and a mean of ~74 million reads per library. We filtered the genomic data using Stacks, a bioinformatic tool to process RAD sequencing data. On average, we obtained ~11,000 polymorphic loci per library of 6-30 individuals. We validate our new method by technical and biological replication, by reconstructing phylogenetic relationships, and using a hybrid genetic cross to track genomic variants. Finally, we discuss the differences between using the different sequencing platforms in the context of RAD sequencing, assessing possible advantages and disadvantages. We show that our protocol can be used for Ion semiconductor sequencing platforms for the rapid and cost-effective generation of variable and reproducible genetic markers. © 2015 John Wiley & Sons Ltd.

  5. Chemically stable Dy–Y double substituted barium zirconate with high proton conductivity and improved sinterability

    Energy Technology Data Exchange (ETDEWEB)

    Paydar, M.H., E-mail: paaydar@shirazu.ac.ir [Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz (Iran, Islamic Republic of); Nishimura, Ch. [Hydrogen Materials Unit, Environment and Energy Materials Division, National Institute for Materials Science, Tsukuba, Ibaraki (Japan); Kobayashi, K. [Advanced Ceramics Group, Materials Processing Unit, Advanced Key Technologies Division, National Institute for Materials Science, Tsukuba, Ibaraki (Japan)

    2015-10-05

    Highlights: • BaZr{sub (0.8−x)}Dy{sub x}Y{sub 0.2}O{sub 3−δ} (0 ⩽ x ⩽ 0.2) powders were synthesized by a wet chemical route. • The ability of the synthesized powders in uptaking water was determined. • Chemical stability of the synthesized powders was evaluated under in wet and CO{sub 2} atmosphere. • The conductivity of the sintered pellets was measured by AC impedance spectroscopy. • It was shown that Dy-doped BZY20 ceramic has excellent proton conductivity. • It was proved that Dy-doped BZY20 ceramic has good chemical stability. • It was concluded that Dy-doped BZY20 electrolyte can be considered as a promising electrolyte for solid oxide fuel cell applications. - Abstract: Novel proton conductors BaZr{sub (0.8−x)}Dy{sub x}Y{sub 0.2}O{sub 3−δ} (BZ{sub 0.8−x}D{sub x}Y20, 0 ⩽ x ⩽ 0.2) with high proton conductivity, chemical stability and improved sinterability are developed by partially substituting the Zr site of the 20 mol% Y-doped barium zirconate (BZY20) with Dy. A modified Pechini method was applied to synthesize the BZ{sub 0.8−x}D{sub x}Y20 powders. The X-ray diffraction patterns of the well-calcined powders indicated that the specimens with 0 ⩽ x ⩽ 0.2 possessed a single-phase of cubic perovskite-type oxides. Stability tests under both CO{sub 2} and moist air atmospheres demonstrated that the excellent chemical stability of the base BZY20 material was not influenced by the introduction of Dy. High density pellets with larger grain sizes were obtained at temperatures lower than those commonly employed for the base Y-doped barium zirconate compound. The proton conductivities, measured in different oxidizing and reducing, dry and humidified atmospheres by impedance spectroscopy, were significantly influenced by the Dy amount. In overall, BaZr{sub (0.8−x)}Dy{sub x}Y{sub 0.2}O{sub 3−δ} solid solutions having Dy ∼ 5–10% showed excellent chemical stability and high conductivity (above 10{sup −2} S cm{sup −1} at

  6. First Double Excitation Cross Sections of Helium Measured for 100-keV Proton Impact

    Energy Technology Data Exchange (ETDEWEB)

    Moretto-Capelle, P.; Bordenave-Montesquieu, D.; Bordenave-Montesquieu, A. [Laboratoire Collisions, Agregats, Reactivite, IRSAMC, UMR 5589, CNRS and Universite Paul Sabatier, 31062 Toulouse Cedex (France); Godunov, A.L.; Schipakov, V.A. [Troitsk Institute for Innovation and Fusion Research, Troitsk, Moscow region, 142092 (Russia)

    1997-12-01

    Excitation cross sections of the (2s{sup 2}){sup 1}S, (2p{sup 2}){sup 1}D , and (2s2p){sup 1}P autoionizing states of helium, produced in collisions with 100-keV protons, have been measured for the first time. Using a high resolution electron spectroscopy together with a recently proposed parametrization of autoionizing resonances distorted by Coulomb interaction in the final state makes it possible to extract from electron spectra {ital total cross sections} as well as {ital magnetic sublevel populations.} These new experimental data are briefly compared with out theoretical calculations. {copyright} {ital 1997} {ital The American Physical Society}

  7. First Double Excitation Cross Sections of Helium Measured for 100-keV Proton Impact

    International Nuclear Information System (INIS)

    Moretto-Capelle, P.; Bordenave-Montesquieu, D.; Bordenave-Montesquieu, A.; Godunov, A.L.; Schipakov, V.A.

    1997-01-01

    Excitation cross sections of the (2s 2 ) 1 S, (2p 2 ) 1 D , and (2s2p) 1 P autoionizing states of helium, produced in collisions with 100-keV protons, have been measured for the first time. Using a high resolution electron spectroscopy together with a recently proposed parametrization of autoionizing resonances distorted by Coulomb interaction in the final state makes it possible to extract from electron spectra total cross sections as well as magnetic sublevel populations. These new experimental data are briefly compared with out theoretical calculations. copyright 1997 The American Physical Society

  8. Double polarized neutron-proton scattering and nucleon-nucleon tensor force: An alternative analysis

    International Nuclear Information System (INIS)

    Tornow, W.; Gould, C.R.; Haase, D.G.; Walston, J.R.; Raichle, B.W.

    2002-01-01

    Previous neutron-proton total cross-section difference measurements Δσ L and Δσ T between E n =7.43 and 17.1 MeV have been analyzed in a new way that reduces experimental systematic uncertainties. The results obtained for the 3 S 1 - 3 D 1 mixing parameter ε 1 are very similar to the published values, substantiating the previous conclusion that the nucleon-nucleon tensor force at low energies is stronger than predicted by the Nijmegen partial-wave analysis and, therefore, by all the recent high-precision nucleon-nucleon potential models as well

  9. Modeling radiative transfer with the doubling and adding approach in a climate GCM setting

    Science.gov (United States)

    Lacis, A. A.

    2017-12-01

    The nonlinear dependence of multiply scattered radiation on particle size, optical depth, and solar zenith angle, makes accurate treatment of multiple scattering in the climate GCM setting problematic, due primarily to computational cost issues. In regard to the accurate methods of calculating multiple scattering that are available, their computational cost is far too prohibitive for climate GCM applications. Utilization of two-stream-type radiative transfer approximations may be computationally fast enough, but at the cost of reduced accuracy. We describe here a parameterization of the doubling/adding method that is being used in the GISS climate GCM, which is an adaptation of the doubling/adding formalism configured to operate with a look-up table utilizing a single gauss quadrature point with an extra-angle formulation. It is designed to closely reproduce the accuracy of full-angle doubling and adding for the multiple scattering effects of clouds and aerosols in a realistic atmosphere as a function of particle size, optical depth, and solar zenith angle. With an additional inverse look-up table, this single-gauss-point doubling/adding approach can be adapted to model fractional cloud cover for any GCM grid-box in the independent pixel approximation as a function of the fractional cloud particle sizes, optical depths, and solar zenith angle dependence.

  10. Search for proton emission in {sup 54}Ni and multi-nucleon transfer reactions in the actinide region

    Energy Technology Data Exchange (ETDEWEB)

    Geibel, Kerstin

    2012-06-15

    The first part of the thesis presents the investigation of fusion-evaporation reactions in order to verify one-proton emission from the isomeric 10{sup +} state in the proton rich nucleus {sup 54}Ni. Between the years 2006 and 2009 a series of experimental studies were performed at the Tandem accelerator in the Institut fuer Kernphysik (IKP), University of Cologne. These experiments used fusion-evaporation reactions to populate {sup 54}Ni via the two-neutron-evaporation channel of the compound nucleus {sup 56}Ni. The cross section for the population of the ground state of {sup 54}Ni was predicted to be in orders of microbarn. This required special care with respect to the sensitivity of the experimental setup, which consisted of a double-sided silicon-strip detector (DSSSD), a neutron-detector array and HPGe detectors. In two experiments the excitation functions of the reactions ({sup 32}S+{sup 24}Mg) and ({sup 28}Si+{sup 28}Si) were determined to find the optimal experimental conditions for the population of {sup 54}Ni. A final experiment employed a {sup 28}Si beam at an energy of 70 MeV, impinging on a {sup 28}Si target. With a complex analysis it is possible to obtain a background-free energy spectrum of the DSSSD. An upper cross section limit for the population of the 10{sup +} state in {sup 54}Ni is established at σ({sup 54}Ni(10{sup +})) ≤ (13.9 ± 7.8) nbarn. In the second part of the thesis the population of actinide nuclei by multi-nucleon transfer reactions is investigated. Two experiments, performed in 2007 and 2008 at the CLARA-PRISMA setup at the Laboratori Nazionali di Legnaro, are analyzed with respect to the target-like reaction products. In both experiments {sup 238}U was used as target. A {sup 70}Zn beam with 460 MeV and a {sup 136}Xe beam with 926 MeV, respectively, impinged on the target, inducing transfer reactions. Kinematic correlations between the reaction partners are used to obtain information on the unobserved target-like reaction

  11. Randomized single versus double embryo transfer: obstetric and paediatric outcome and a cost-effectiveness analysis.

    Science.gov (United States)

    Kjellberg, Ann Thurin; Carlsson, Per; Bergh, Christina

    2006-01-01

    Transfer of several embryos after IVF results in a high multiple birth rate associated with increased morbidity and high costs for the neonatal care. In a previous randomized trial we demonstrated that a single embryo transfer (SET) strategy, including one fresh single embryo transfer and, if no live birth, one additional frozen-thawed SET, resulted in a live-birth rate that was not substantially lower than after double embryo transfer (DET) but markedly reduced the multiple birth rate. We compared costs for maternal health care and productivity losses and paediatric costs for the SET and DET strategies. In addition, maternal and paediatric outcomes between the two groups were compared. The SET strategy resulted in lower average total costs from treatment until 6 months after delivery. There were a few more deliveries with at least one live-born child in the DET group. The incremental cost per extra delivery in the DET alternative was high, 71 940. The rates of prematurely born and low birthweight children were significantly lower with the SET strategy. There were also markedly fewer maternal and paediatric complications in the SET group. The SET strategy is superior to the DET strategy, when number of deliveries with at least one live-born child, incremental cost-effectiveness ratio and maternal and paediatric complications are taken into consideration. The findings do not support continuing transfers of two embryos in this group of patients.

  12. Investigating and optimizing charge transfer between graphene and metal by using double layer electrode and polymer-free transfer method

    Science.gov (United States)

    Huang, Kuo-You; Li, Chia-Shuo; Wen, Luo-Hong; Chou, Ang-Sheng; Ho, Mon-Shu; Wu, Chih-I.

    2017-06-01

    Achieving low contact resistance between graphene and metals is crucial to the further development of high-performance graphene field effect transistors. Increasing the number of conduction modes is the key issue in improving the contact between graphene and metals. This study characterized the work function between graphene and metal contacts using in situ thermal evaporation and ultraviolet photoelectron spectroscopy. Silver produces weak n-type doping and gold produces heavy p-type doping in graphene. The use of a polymer-free transfer method and a double electrode contact structure produced gold contacts with a resistance value of 352.8 Ω · µm, which is 2.7 times lower than that obtained using conventional methods. This method also produced silver contacts with a resistance value of 958.6 Ω · µm, which represents a 180% improvement over conventional methods.

  13. Excited-state intramolecular proton transfer of 2-acetylindan-1,3-dione studied by ultrafast absorption and fluorescence spectroscopy

    Directory of Open Access Journals (Sweden)

    Pramod Kumar Verma

    2016-03-01

    Full Text Available We employ transient absorption from the deep-UV to the visible region and fluorescence upconversion to investigate the photoinduced excited-state intramolecular proton-transfer dynamics in a biologically relevant drug molecule, 2-acetylindan-1,3-dione. The molecule is a ß-diketone which in the electronic ground state exists as exocyclic enol with an intramolecular H-bond. Upon electronic excitation at 300 nm, the first excited state of the exocyclic enol is initially populated, followed by ultrafast proton transfer (≈160 fs to form the vibrationally hot endocyclic enol. Subsequently, solvent-induced vibrational relaxation takes place (≈10 ps followed by decay (≈390 ps to the corresponding ground state.

  14. Energy transfer, orbital angular momentum, and discrete current in a double-ring fiber array

    International Nuclear Information System (INIS)

    Alexeyev, C. N.; Volyar, A. V.; Yavorsky, M. A.

    2011-01-01

    We study energy transfer and orbital angular momentum of supermodes in a double-ring array of evanescently coupled monomode optical fibers. The structure of supermodes and the spectra of their propagation constants are obtained. The geometrical parameters of the array, at which the energy is mostly confined within the layers, are determined. The developed method for finding the supermodes of concentric arrays is generalized for the case of multiring arrays. The orbital angular momentum carried by a supermode of a double-ring array is calculated. The discrete lattice current is introduced. It is shown that the sum of discrete currents over the array is a conserved quantity. The connection of the total discrete current with orbital angular momentum of discrete optical vortices is made.

  15. Energy transfer, orbital angular momentum, and discrete current in a double-ring fiber array

    Energy Technology Data Exchange (ETDEWEB)

    Alexeyev, C. N.; Volyar, A. V. [Taurida National V.I. Vernadsky University, Vernadsky Prospekt, 4, Simferopol, 95007, Crimea (Ukraine); Yavorsky, M. A. [Taurida National V.I. Vernadsky University, Vernadsky Prospekt, 4, Simferopol, 95007, Crimea (Ukraine); Universite Bordeaux and CNRS, LOMA, UMR 5798, FR-33400 Talence (France)

    2011-12-15

    We study energy transfer and orbital angular momentum of supermodes in a double-ring array of evanescently coupled monomode optical fibers. The structure of supermodes and the spectra of their propagation constants are obtained. The geometrical parameters of the array, at which the energy is mostly confined within the layers, are determined. The developed method for finding the supermodes of concentric arrays is generalized for the case of multiring arrays. The orbital angular momentum carried by a supermode of a double-ring array is calculated. The discrete lattice current is introduced. It is shown that the sum of discrete currents over the array is a conserved quantity. The connection of the total discrete current with orbital angular momentum of discrete optical vortices is made.

  16. Investigation of impact-parameter dependent double differential electron emission probabilities in proton-helium collisions

    International Nuclear Information System (INIS)

    Schiwietz, G.

    1986-07-01

    The process of ionization in ion-atom collisions was investigated. Thus absolute double differential electron emission yields were measured for the collision system H + +He. The experimental results are compared with theoretical results partially calculated in this work. For the coincidence measurements an electron time-of-flight spectrometer with a large solid angle was constructed. For the measurement of the scattered projectiles a fast position sensitive ion detector and a data preprocessing unit were developed. (orig.)

  17. SU-F-T-137: Out-Of-Beam Dose for a Compact Double-Scattering Proton Beam Therapy System

    Energy Technology Data Exchange (ETDEWEB)

    Islam, M; Ahmad, S; Jin, H [University of Oklahoma Health Sciences Center, Oklahoma City, OK (United States)

    2016-06-15

    Purpose: The out-of-beam dose is important for understanding the peripheral dose in radiation therapy. In proton radiotherapy, the study of out-of-beam dose is scarce and the treatment planning system (TPS) based on pencil beam algorithm cannot accurately predict the out-of-beam dose. This study investigates the out-of-beam dose for the single-room Mevion S250 double scattering proton therapy system using experimentally measured and treatment planning software generated data. The results are compared with those reported for conventional photon beam therapy. However, this study does not incorporate the neutron contribution in the scattered dose. Methods: A total of seven proton treatment plans were generated using Varian Eclipse TPS for three different sites (brain, lung, and pelvis) in an anthropomorphic phantom. Three field sizes of 5×5, 10×10, and 20×20 cm{sup 2} (lung only) with typical clinical range (13.3–22.8 g/cm{sup 2}) and modulation widths (5.3–14.0 g/cm{sup 2}) were used. A single beam was employed in each treatment plan to deliver a dose of 181.8 cGy (200.0 cGy (RBE)) to the selected target. The out-of-beam dose was measured at 2.0, 5.0, 10.0, and 15.0 cm from the beam edge in the phantom using a thimble chamber (PTW TN31010). Results: The out-of-beam dose generally increased with field size, range, and volume irradiated. For all the plans, the scattered dose sharply fell off with distance. At 2.0 cm, the out-of-beam dose ranged from 0.35% to 2.16% of the delivered dose; however, the dose was clinically negligible (<0.3%) at a distance of 5.0 cm and greater. In photon therapy, the slightly greater out-of-beam dose was reported (TG36; 4%, 2%, and 1% for 2.0, 5.0, and 10.0 cm, respectively, using 6 MV beam). Conclusion: The measured out-of-beam dose in proton therapy excluding neutron contribution was observed higher than the TPS calculated dose and comparable to that of photon beam therapy.

  18. Double ionisation of helium in fast ion collisions: the role of momentum transfer

    International Nuclear Information System (INIS)

    Bapat, B.; Moshammer, R.; Schmitt, W.; Kollmus, H.; Ullrich, J.; Doerner, R.; Weber, T.; Khayyat, K.

    1999-01-01

    Double ionisation of helium in the perturbative regime has been explored in a kinematically complete collision experiment using 100 MeV/u C 6+ ions. Different ionisation mechanisms are identified by inspecting the angular distribution of the electrons as a function of the momentum transfer q to the target by the projectile. For q 1.2 a.u., the faster electron resulting from a binary encounter with the projectile is emitted along the direction of momentum transfer, while the other electron is distributed uniformly. Experimental data are compared with various model calculations based on the Bethe-Born approximation with shake-off. Surprisingly, the effect of the final state interaction is found to depend decisively on the choice of the initial state wave function. (orig.)

  19. Heat transfer of a helical double-pipe vertical evaporator: Theoretical analysis and experimental validation

    Energy Technology Data Exchange (ETDEWEB)

    Colorado-Garrido, D.; Santoyo-Castelazo, E. [Posgrado en Ingenieria y Ciencias Aplicadas, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001. Col. Chamilpa, C.P. 62209 Cuernavaca, Morelos (Mexico); Hernandez, J.A.; Siqueiros, J.; Juarez-Romero, D. [Centro de Investigacion en Ingenieria y Ciencia Aplicadas, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001. Col. Chamilpa, C.P. 62209 Cuernavaca, Morelos (Mexico); Garcia-Valladares, O. [Centro de Investigacion en Energia (CIE), Universidad Nacional Autonoma de Mexico(UNAM), Privada Xochicalco S/N, Temixco, 62580 Morelos (Mexico)

    2009-07-15

    A predictive model is developed to describe heat transfer and fluid dynamic behavior of a helical double-pipe vertical evaporator used in an absorption heat transformer integrated to a water purification process. The evaporator uses water as working fluid connected in countercurrent. Heat transfer by conduction in the internal tube wall is considered; in addition the change of phase is carried out into the internal tube. The dynamic model considers equations of continuity, momentum and energy in each flow. The discretized governing equations are coupled using an implicit step by step method. The results of this model are compared with the experimental data in steady state, obtaining good agreement in the evaporation process. The model is also evaluated of form dynamic to determine the principal operation variables that affect the evaporator with the main objective to optimize and control the system. (author)

  20. Double Polarized Neutron-Proton Scattering and Meson-Exchange Nucleon-Nucleon Potential Models

    International Nuclear Information System (INIS)

    Raichle, B.W.; Gould, C.R.; Haase, D.G.; Seely, M.L.; Walston, J.R.; Tornow, W.; Wilburn, W.S.; Raichle, B.W.; Gould, C.R.; Haase, D.G.; Seely, M.L.; Walston, J.R.; Tornow, W.; Wilburn, W.S.; Penttilae, S.I.; Hoffmann, G.W.

    1999-01-01

    We report on polarized beam - polarized target measurements of the spin-dependent neutron-proton total cross-section differences in longitudinal and transverse geometries (Δσ L and Δσ T , respectively) between E n =5 and 20MeV. Single-parameter phase-shift analyses were performed to extract the phase-shift mixing parameter var-epsilon 1 , which characterizes the strength of the nucleon-nucleon tensor interaction at low energies. Consistent with the trend of previous determinations at E n =25 and 50MeV, our values for var-epsilon 1 imply a stronger tensor force than predicted by meson-exchange nucleon-nucleon potential models and nucleon-nucleon phase-shift analyses. copyright 1999 The American Physical Society

  1. Conserved phosphoryl transfer mechanisms within kinase families and the role of the C8 proton of ATP in the activation of phosphoryl transfer

    Directory of Open Access Journals (Sweden)

    Kenyon Colin P

    2012-03-01

    Full Text Available Abstract Background The kinome is made up of a large number of functionally diverse enzymes, with the classification indicating very little about the extent of the conserved kinetic mechanisms associated with phosphoryl transfer. It has been demonstrated that C8-H of ATP plays a critical role in the activity of a range of kinase and synthetase enzymes. Results A number of conserved mechanisms within the prescribed kinase fold families have been identified directly utilizing the C8-H of ATP in the initiation of phosphoryl transfer. These mechanisms are based on structurally conserved amino acid residues that are within hydrogen bonding distance of a co-crystallized nucleotide. On the basis of these conserved mechanisms, the role of the nucleotide C8-H in initiating the formation of a pentavalent intermediate between the γ-phosphate of the ATP and the substrate nucleophile is defined. All reactions can be clustered into two mechanisms by which the C8-H is induced to be labile via the coordination of a backbone carbonyl to C6-NH2 of the adenyl moiety, namely a "push" mechanism, and a "pull" mechanism, based on the protonation of N7. Associated with the "push" mechanism and "pull" mechanisms are a series of proton transfer cascades, initiated from C8-H, via the tri-phosphate backbone, culminating in the formation of the pentavalent transition state between the γ-phosphate of the ATP and the substrate nucleophile. Conclusions The "push" mechanism and a "pull" mechanism are responsible for inducing the C8-H of adenyl moiety to become more labile. These mechanisms and the associated proton transfer cascades achieve the proton transfer via different family-specific conserved sets of amino acids. Each of these mechanisms would allow for the regulation of the rate of formation of the pentavalent intermediate between the ATP and the substrate nucleophile. Phosphoryl transfer within kinases is therefore a specific event mediated and regulated via the

  2. Disjunct eddy covariance measurements of volatile organic compound fluxes using proton transfer reaction mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Taipale, R.

    2011-07-01

    Volatile organic compounds (VOCs) are emitted into the atmosphere from natural and anthropogenic sources, vegetation being the dominant source on a global scale. Some of these reactive compounds are deemed major contributors or inhibitors to aerosol particle formation and growth, thus making VOC measurements essential for current climate change research. This thesis discusses ecosystem scale VOC fluxes measured above a boreal Scots pine dominated forest in southern Finland. The flux measurements were performed using the micrometeorological disjunct eddy covariance (DEC) method combined with proton transfer reaction mass spectrometry (PTR-MS), which is an online technique for measuring VOC concentrations. The measurement, calibration, and calculation procedures developed in this work proved to be well suited to long-term VOC concentration and flux measurements with PTR-MS. A new averaging approach based on running averaged covariance functions improved the determination of the lag time between wind and concentration measurements, which is a common challenge in DEC when measuring fluxes near the detection limit. The ecosystem scale emissions of methanol, acetaldehyde, and acetone were substantial. These three oxygenated VOCs made up about half of the total emissions, with the rest comprised of monoterpenes. Contrary to the traditional assumption that monoterpene emissions from Scots pine originate mainly as evaporation from specialized storage pools, the DEC measurements indicated a significant contribution from de novo biosynthesis to the ecosystem scale monoterpene emissions. This thesis offers practical guidelines for long-term DEC measurements with PTR-MS. In particular, the new averaging approach to the lag time determination seems useful in the automation of DEC flux calculations. Seasonal variation in the monoterpene biosynthesis and the detailed structure of a revised hybrid algorithm, describing both de novo and pool emissions, should be determined in

  3. Single versus double embryo transfer: cost-effectiveness analysis alongside a randomized clinical trial.

    Science.gov (United States)

    Fiddelers, Audrey A A; van Montfoort, Aafke P A; Dirksen, Carmen D; Dumoulin, John C M; Land, Jolande A; Dunselman, Gerard A J; Janssen, J Marij; Severens, Johan L; Evers, Johannes L H

    2006-08-01

    Twin pregnancies after IVF are still frequent and are considered high-risk pregnancies leading to high costs. Transferring one embryo can reduce the twin pregnancy rate. We compared cost-effectiveness of one fresh cycle elective single embryo transfer (eSET) versus one fresh cycle double embryo transfer (DET) in an unselected patient population. Patients starting their first IVF cycle were randomized between eSET and DET. Societal costs per couple were determined empirically, from hormonal stimulation up to 42 weeks after embryo transfer. An incremental cost-effectiveness ratio (ICER) was calculated, representing additional costs per successful pregnancy. Successful pregnancy rates were 20.8% for eSET and 39.6% for DET. Societal costs per couple were significantly lower after eSET (7334 euro) compared with DET (10,924 euro). The ICER of DET compared with eSET was 19,096 euro, meaning that each additional successful pregnancy in the DET group will cost 19,096 euro extra. One cycle eSET was less expensive, but also less effective compared to one cycle DET. It depends on the society's willingness to pay for one extra successful pregnancy, whether one cycle DET is preferred from a cost-effectiveness point of view.

  4. How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers.

    Science.gov (United States)

    Bachmeier, Andreas; Esselborn, Julian; Hexter, Suzannah V; Krämer, Tobias; Klein, Kathrin; Happe, Thomas; McGrady, John E; Myers, William K; Armstrong, Fraser A

    2015-04-29

    Formaldehyde (HCHO), a strong electrophile and a rapid and reversible inhibitor of hydrogen production by [FeFe]-hydrogenases, is used to identify the point in the catalytic cycle at which a highly reactive metal-hydrido species is formed. Investigations of the reaction of Chlamydomonas reinhardtii [FeFe]-hydrogenase with formaldehyde using pulsed-EPR techniques including electron-nuclear double resonance spectroscopy establish that formaldehyde binds close to the active site. Density functional theory calculations support an inhibited super-reduced state having a short Fe-(13)C bond in the 2Fe subsite. The adduct forms when HCHO is available to compete with H(+) transfer to a vacant, nucleophilic Fe site: had H(+) transfer already occurred, the reaction of HCHO with the Fe-hydrido species would lead to methanol, release of which is not detected. Instead, Fe-bound formaldehyde is a metal-hydrido mimic, a locked, inhibited form analogous to that in which two electrons and only one proton have transferred to the H-cluster. The results provide strong support for a mechanism in which the fastest pathway for H2 evolution involves two consecutive proton transfer steps to the H-cluster following transfer of a second electron to the active site.

  5. Isotope effects on chemical shifts in tautomeric systems with double proton transfer. Citronin

    International Nuclear Information System (INIS)

    Hansen, P.E.; Langgard, M.; Bolvig, S.

    1998-01-01

    Primary and secondary deuterium isotope effects on 1 H and 13 C chemical shifts are measured in citrinin, a tautomeric compound with an unusual doubly intramolecularly hydrogen bonded structure. The isotope effects are to a large extent dominated by equilibrium contributions and deuteration leads to more of the deuterated enol forms rather than the deuterated acid form. 1 H 13 C and 17 O nuclear shieldings are calculated using density functional ab initio methods. A very good correlation between calculated nuclear shieldings and experimental 1 H and 13 C chemical shifts is obtained. The tautomeric equilibrium can be analyzed based on the isotope effects on B-6 and C-8 carbons and shows an increase in the o-quinone form on lowering the temperature. Furthermore, upon deuteration the largest equilibrium shift is found for deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration is increasing at lower temperature. (author)

  6. Sterics level the rates of proton transfer to [Ni(XPh){PhP(CH₂CH₂PPh₂)₂}]⁺ (X = O, S or Se).

    Science.gov (United States)

    Alwaaly, Ahmed; Henderson, Richard A

    2014-09-04

    Rates of proton transfers between lutH(+) (lut = 2,6-dimethylpyridine) and [Ni(XPh)(PhP{CH2CH2PPh2}2)](+) (X = O, S or Se) are slow and show little variation (k(O) : k(S) : k(Se) = 1 : 12 : 9). This unusual behaviour is a consequence of sterics affecting the optimal interaction between the reactants prior to proton transfer.

  7. Influence of Hydration on Proton Transfer in the Guanine-Cytosine Radical Cation (G•+-C) Base Pair: A Density Functional Theory Study

    Science.gov (United States)

    Kumar, Anil; Sevilla, Michael D.

    2009-01-01

    On one-electron oxidation all molecules including DNA bases become more acidic in nature. For the GC base pair experiments suggest that a facile proton transfer takes place in the G•+-C base pair from N1 of G•+ to N3 of cytosine. This intra-base pair proton transfer reaction has been extensively considered using theoretical methods for the gas phase and it is predicted that the proton transfer is slightly unfavorable in disagreement with experiment. In the present study, we consider the effect of the first hydration layer on the proton transfer reaction in G•+-C by the use of density functional theory (DFT), B3LYP/6-31+G** calculations of the G•+-C base pair in the presence of 6 and 11 water molecules. Under the influence of hydration of 11 waters, a facile proton transfer from N1 of G•+ to N3 of C is predicted. The zero point energy (ZPE) corrected forward and backward energy barriers, for the proton transfer from N1 of G•+ to N3 of C, was found to be 1.4 and 2.6 kcal/mol, respectively. The proton transferred G•-(H+)C + 11H2O was found to be 1.2 kcal/mol more stable than G•+-C + 11H2O in agreement with experiment. The present calculation demonstrates that the inclusion of the first hydration shell around G•+-C base pair has an important effect on the internal proton transfer energetics. PMID:19485319

  8. A polygonal double-layer coil design for high-efficiency wireless power transfer

    Science.gov (United States)

    Mao, Shitong; Wang, Hao; Mao, Zhi-Hong; Sun, Mingui

    2018-05-01

    In this work, we present a novel coil structure for the design of Wireless Power Transfer (WPT) systems via magnetic resonant coupling. The new coil consists of two layers of flat polygonal windings in square, pentagonal and hexagonal shapes. The double-layer coil can be conveniently fabricated using the print circuit broad (PCB) technology. In our design, we include an angle between the two layers which can be adjusted to change the area of inter-layer overlap. This unique structure is thoroughly investigated with respect to the quality factor Q and the power transfer efficiency (PTE) using the finite element method (FEM). An equivalent circuit is derived and used to explain the properties of the angularly shifted double-layer coil theoretically. Comparative experiments are conducted from which the performance of the new coil is evaluated quantitatively. Our results have shown that an increased shift angle improves the Q-factor, and the optimal PTE is achieved when the angle reaches the maximum. When compared to the pentagonal and hexagonal coils, the square coil achieves the highest PTE due to its lowest parasitic capacitive effects. In summary, our new coil design improves the performance of WPT systems and allows a formal design procedure for optimization in a given application.

  9. Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

    Science.gov (United States)

    Chen, Jia; Li, Ye-Fei; Sit, Patrick; Selloni, Annabella

    2013-12-18

    Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.

  10. Kinetic isotope effects and tunnelling in the proton-transfer reaction between 4-nitrophenylnitromethane and tetramethylguanidine in various aprotic solvents

    International Nuclear Information System (INIS)

    Caldin, E.F.; Mateo, S.

    1975-01-01

    Rates and equilibrium constants have been determined for the proton-transfer reaction of 4-nitrophenylnitromethane, NO 2 C 6 H 4 CH 2 NO 2 , and its αα-deuterated analogue NO 2 C 6 H 4 CD 2 NO 2 , with the strong base tetramethylguanidine [HN=C(NMe 2 ) 2 ), at temperatures between -60 0 C and +65 0 in a range of aprotic solvents. Spectrophotometry and the stopped-flow technique were used. The reaction is a simple proton-transfer process leading to an ion-pair. The kinetic isotope effects are correlated with the polarity of the solvents, as measured by the dielectric constant or by the empirical parameter Esub(T). In the less polar solvents they are exceptionally large. In toluene, for example, at 25 0 C the rate ratio ksup(H)/ksup(D) = 45 +- 2, the activation energy difference Esub(a)sup(D) - Esub(a)sup(H) =4.3 +- 0.3 kcal molsup(-1) (16 kJ molsup(-1), and the ratio of the pre-exponential factors logsub(10) (Asup(D)/Asup(H)) = 1.5 +- 0.2+ and even larger values of logsub(10)(Asup(D)/Asup(H)) are found for mesitylene (1.94 +- 0.06) and cyclohexane (2.4 +- 0.2). Positive deviations from linear Arrhenius plots are found for these solvents. Tunnelling is the only interpretation that cannot account for these results. For the more polar solvents (dielectric constant 7 to 37), the isotope effects are closer to the range predicted by semi-classical theory. The isotope effects in all solvents have been fitted to Bell's equation for a parabolic barrier, and the barrier dimensions calculated for each solvent. The suggested interpretation of the results is that the solvent-solute interactions affect the height of the barrier and that motions of solvent molecules are coupled with the motion of the proton in the more polar solvents but not in the less polar ones; reorganization of solvent molecules accompanies the proton-transfer in the more polar solvents, but only electron-polarization in the less polar. Tunnelling has large effects in the less polar solvents, where the

  11. Components for containment enclosures - Part 3: Transfer systems such as plain doors, airlock chambers, double door transfer systems, leaktight connections for waste drums. 1. ed.

    International Nuclear Information System (INIS)

    1998-01-01

    This part of ISO 11933 specifies requirements for the selection, construction and use of the following leak tight components: doors, airlock chambers, double door transfer systems, leaktight connections for waste drums. Some of the elements, double doors or airlock chambers are described in ISO 11933-1 and ISO 11933-2 as well. Doors having bigger dimensions used for personnel od larger objects are not covered by this document

  12. Analyzing powers and proton spin transfer coefficients in the elastic scattering of 800 MeV polarized protons from an L-type polarized deuteron target at small momentum transfers

    International Nuclear Information System (INIS)

    Adams, D.L.

    1986-10-01

    Analyzing powers and spin transfer coefficients which describe the elastic scattering of polarized protons from a polarized deuteron target have been measured. The energy of the proton beam was 800 MeV and data were taken at laboratory scattering angles of 7, 11, 14, and 16.5 degrees. One analyzing power was also measured at 180 degrees. Three linearly independent orientations of the beam polarization were used and the target was polarized parallel and antiparallel to the direction of the beam momentum. The data were taken with the high resolution spectrometer at the Los Alamos Meson Physics Facility (experiment 685). The results are compared with multiple scattering predictions based on Dirac representations of the nucleon-nucleon scattering matrices. 27 refs., 28 figs., 4 tabs

  13. A Ratio-Analysis Method to the Dynamics of Excited State Proton Transfer: Pyranine in Water and Micelles.

    Science.gov (United States)

    Sahu, Kalyanasis; Nandi, Nilanjana; Dolai, Suman; Bera, Avisek

    2018-06-05

    Emission spectrum of a fluorophore undergoing excited state proton transfer (ESPT) often exhibits two distinct bands each representing emissions from protonated and deprotonated forms. The relative contribution of the two bands, best represented by an emission intensity ratio (R) (intensity maximum of the protonated band / intensity maximum of the deprotonated band), is an important parameter which usually denotes feasibility or promptness of the ESPT process. However, the use of ratio is only limited to the interpretation of steady-state fluorescence spectra. Here, for the first time, we exploit the time-dependence of the ratio (R(t)), calculated from time-resolved emission spectra (TRES) at different times, to analyze ESPT dynamics. TRES at different times were fitted with a sum of two lognormal-functions representing each peaks and then, the peak intensity ratio, R(t) was calculated and further fitted with an analytical function. Recently, a time-resolved area-normalized emission spectra (TRANES)-based analysis was presented where the decay of protonated emission or the rise of deprotonated emission intensity conveniently accounts for the ESPT dynamics. We show that these two methods are equivalent but the new method provides more insights on the nature of the ESPT process.

  14. QTES-DFTB dynamics study on the effect of substrate motion on quantum proton transfer in soybean lipoxygenase-1

    Science.gov (United States)

    Mazzuca, James; Garashchuk, Sophya; Jakowski, Jacek

    2014-03-01

    It has been shown that the proton transfer in the enzymatic active site of soybean lipoxygenase-1 (SLO-1) occurs largely by a quantum tunneling mechanism. This study examined the role of local substrate vibrations on this proton tunneling reaction. We employ an approximate quantum trajectory (QT) dynamics method with linear quantum force. The electronic structure (ES) was calculated on-the-fly with a density functional tight binding (DFTB) method. This QTES-DFTB method scales linearly with number of trajectories, and the calculation of the quantum force is a small addition to the overall cost of trajectory dynamics. The active site was represented as a 44-atom system. Quantum effects were included only for the transferring proton, and substrate nuclei were treated classically. The effect of substrate vibrations was evaluated by freezing or relaxing the substrate nuclei. Trajectory calculations were performed at several temperatures ranging from 250-350 K, and rate constants were calculated through the quantum mechanical flux operator which depends on time-dependent correlation functions. It was found that the substrate motion reliably increases the rate constants, as well as the P/D kinetic isotope effect, by approximately 10% across all temperatures examined. NSF Grant No. CHE-1056188, APRA-NSF-EPS-0919436, and CHE-1048629, NICS Teragrid/Xsede TG-DMR110037.

  15. Investigation on heat transfer enhancement and pressure loss of double swirl chambers cooling

    Directory of Open Access Journals (Sweden)

    Gang Lin

    2013-09-01

    Full Text Available By merging two standard swirl chambers, an alternative cooling configuration named double swirl chambers (DSC has been developed. In the DSC cooling configuration, the main physical phenomena of the swirl flow in swirl chamber and the advantages of swirl flow in heat transfer augmentation are maintained. Additionally, three new physical phenomena can be found in DSC cooling configuration, which result in a further improvement of the heat transfer: (1 impingement effect has been observed, (2 internal heat exchange has been enhanced between fluids in two swirls, and (3 “∞” shape swirl has been generated because of cross effect between two chambers, which improves the mixing of the fluids. Because of all these improvements, the DSC cooling configuration leads to a higher globally-averaged thermal performance parameter (Nu¯¯/Nu∞/(f/f01/3 than standard swirl chamber. In particular, at the inlet region, the augmentation of the heat transfer is nearly 7.5 times larger than the fully developed non-swirl turbulent flow and the circumferentially averaged Nusselt number coefficient is 41% larger than the standard swirl chamber. Within the present work, a further investigation on the DSC cooling configuration has been focused on the influence of geometry parameters e.g. merging ratio of chambers and aspect ratio of inlet duct on the cooling performance. The results show a very large influence of these geometry parameters in heat transfer enhancement and pressure drop ratio. Compared with the basic configuration of DSC cooling, the improved configuration with 20% to 23% merging ratio shows the highest globally-averaged thermal performance parameter. With the same cross section area in tangential inlet ducts, the DSC cooling channel with larger aspect ratio shows larger heat transfer enhancement and at the same time reduced pressure drop ratio, which results in a better globally-averaged thermal performance parameter.

  16. One dimensional transient numerical study of the mass heat and charge transfer in a proton exchange membrane for PEMFC

    Energy Technology Data Exchange (ETDEWEB)

    Haddad, Djamel; Benmoussa, Hocine [Laboratory (LESEI), Faculty of Engineering, University of Batna (Algeria); Bourmada, Noureddine; Oulmi, Kafia [Laboratory LCCE, Faculty of Science, University of Batna (Algeria); Mahmah, Bouziane; Belhamel, Maiouf [CDER, BP, 62 Avenue-Observatoire, Bouzareah, Alger (Algeria)

    2009-06-15

    The objective of our study is to quantify the mass water transferred by various modes: diffusion, convection and migration. For the water transfer, the principal forces considered in the model are, the convection force, the osmotic force (i.e. diffusion) and the electric force (migration). The first of these forces results from a pressure gradient, the second of a concentration gradient and the third of a protons' migration from the anode to the cathode, which has an effect on the dipole of the water molecules (resistance force to the advancement). The numerical tool used to solve the equations' system is the finite element method. The results obtained numerically considering this method are concentration profiles and concentration variation with time and membrane thickness. These results illustrate the contribution of each mass transfer mode. (author)

  17. Dynamical ion transfer between coupled Coulomb crystals in a double-well potential.

    Science.gov (United States)

    Klumpp, Andrea; Zampetaki, Alexandra; Schmelcher, Peter

    2017-09-01

    We investigate the nonequilibrium dynamics of coupled Coulomb crystals of different sizes trapped in a double well potential. The dynamics is induced by an instantaneous quench of the potential barrier separating the two crystals. Due to the intra- and intercrystal Coulomb interactions and the asymmetric population of the potential wells, we observe a complex reordering of ions within the two crystals as well as ion transfer processes from one well to the other. The study and analysis of the latter processes constitutes the main focus of this work. In particular, we examine the dependence of the observed ion transfers on the quench amplitude performing an analysis for different crystalline configurations ranging from one-dimensional ion chains via two-dimensional zigzag chains and ring structures to three-dimensional spherical structures. Such an analysis provides us with the means to extract the general principles governing the ion transfer dynamics and we gain some insight on the structural disorder caused by the quench of the barrier height.

  18. Experimental facility design for a gap heat transfer in a double wall tube

    International Nuclear Information System (INIS)

    Nam, Ho Yun; Hong, Jong Gan; Kim, Jong Man; Kim, Jong Bum; Jeong, Ji Young

    2012-01-01

    A reliable steam generator design is one of the most critical issues in developing a sodium cooled fast reactor (SFR), and various efforts to avoid potential sodium water reaction (SWR) have been made. For this reason, SFR steam generators have been developed to improve its reliability using a double wall tube (DWT), which has two barriers between the sodium and water. Most steam generators for SFRs are the shell and tube type. Steam at high pressure and low temperature flows inside the inner tubes, which are heated by the shell side sodium at low pressure and high temperature. Since the inner and outer tubes of conventional DWTs are made of identical materials, the degree of thermal expansion is somewhat different between the two concentric tubes owing to their temperature difference. Therefore, a greater temperature difference results in less contact pressures between the inner and outer tubes. This feature results in a deterioration of the heat transfer capability of DWTs. Current developments are focused on an improvement of heat transfer capability by investigating the gap conductance between the two concentric tubes. To improve the heat transfer capability of DWTs, it is preferable to use different tube materials (Fig. 1). It is recommended to choose the inner tube material whose thermal expansion coefficient is greater than that of the outer tube by 10 to 15%

  19. A phenomenological biological dose model for proton therapy based on linear energy transfer spectra.

    Science.gov (United States)

    Rørvik, Eivind; Thörnqvist, Sara; Stokkevåg, Camilla H; Dahle, Tordis J; Fjaera, Lars Fredrik; Ytre-Hauge, Kristian S

    2017-06-01

    The relative biological effectiveness (RBE) of protons varies with the radiation quality, quantified by the linear energy transfer (LET). Most phenomenological models employ a linear dependency of the dose-averaged LET (LET d ) to calculate the biological dose. However, several experiments have indicated a possible non-linear trend. Our aim was to investigate if biological dose models including non-linear LET dependencies should be considered, by introducing a LET spectrum based dose model. The RBE-LET relationship was investigated by fitting of polynomials from 1st to 5th degree to a database of 85 data points from aerobic in vitro experiments. We included both unweighted and weighted regression, the latter taking into account experimental uncertainties. Statistical testing was performed to decide whether higher degree polynomials provided better fits to the data as compared to lower degrees. The newly developed models were compared to three published LET d based models for a simulated spread out Bragg peak (SOBP) scenario. The statistical analysis of the weighted regression analysis favored a non-linear RBE-LET relationship, with the quartic polynomial found to best represent the experimental data (P = 0.010). The results of the unweighted regression analysis were on the borderline of statistical significance for non-linear functions (P = 0.053), and with the current database a linear dependency could not be rejected. For the SOBP scenario, the weighted non-linear model estimated a similar mean RBE value (1.14) compared to the three established models (1.13-1.17). The unweighted model calculated a considerably higher RBE value (1.22). The analysis indicated that non-linear models could give a better representation of the RBE-LET relationship. However, this is not decisive, as inclusion of the experimental uncertainties in the regression analysis had a significant impact on the determination and ranking of the models. As differences between the models were

  20. Proton transfers in a channelrhodopsin-1 studied by Fourier transform infrared (FTIR) difference spectroscopy and site-directed mutagenesis.

    Science.gov (United States)

    Ogren, John I; Yi, Adrian; Mamaev, Sergey; Li, Hai; Spudich, John L; Rothschild, Kenneth J

    2015-05-15

    Channelrhodopsin-1 from the alga Chlamydomonas augustae (CaChR1) is a low-efficiency light-activated cation channel that exhibits properties useful for optogenetic applications such as a slow light inactivation and a red-shifted visible absorption maximum as compared with the more extensively studied channelrhodopsin-2 from Chlamydomonas reinhardtii (CrChR2). Previously, both resonance Raman and low-temperature FTIR difference spectroscopy revealed that unlike CrChR2, CaChR1 under our conditions exhibits an almost pure all-trans retinal composition in the unphotolyzed ground state and undergoes an all-trans to 13-cis isomerization during the primary phototransition typical of other microbial rhodopsins such as bacteriorhodopsin (BR). Here, we apply static and rapid-scan FTIR difference spectroscopy along with site-directed mutagenesis to characterize the proton transfer events occurring upon the formation of the long-lived conducting P2 (380) state of CaChR1. Assignment of carboxylic C=O stretch bands indicates that Asp-299 (homolog to Asp-212 in BR) becomes protonated and Asp-169 (homolog to Asp-85 in BR) undergoes a net change in hydrogen bonding relative to the unphotolyzed ground state of CaChR1. These data along with earlier FTIR measurements on the CaChR1 → P1 transition are consistent with a two-step proton relay mechanism that transfers a proton from Glu-169 to Asp-299 during the primary phototransition and from the Schiff base to Glu-169 during P2 (380) formation. The unusual charge neutrality of both Schiff base counterions in the P2 (380) conducting state suggests that these residues may function as part of a cation selective filter in the open channel state of CaChR1 as well as other low-efficiency ChRs. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  1. Analytical linear energy transfer model including secondary particles: calculations along the central axis of the proton pencil beam

    International Nuclear Information System (INIS)

    Marsolat, F; De Marzi, L; Mazal, A; Pouzoulet, F

    2016-01-01

    In proton therapy, the relative biological effectiveness (RBE) depends on various types of parameters such as linear energy transfer (LET). An analytical model for LET calculation exists (Wilkens’ model), but secondary particles are not included in this model. In the present study, we propose a correction factor, L sec , for Wilkens’ model in order to take into account the LET contributions of certain secondary particles. This study includes secondary protons and deuterons, since the effects of these two types of particles can be described by the same RBE-LET relationship. L sec was evaluated by Monte Carlo (MC) simulations using the GATE/GEANT4 platform and was defined by the ratio of the LET d distributions of all protons and deuterons and only primary protons. This method was applied to the innovative Pencil Beam Scanning (PBS) delivery systems and L sec was evaluated along the beam axis. This correction factor indicates the high contribution of secondary particles in the entrance region, with L sec values higher than 1.6 for a 220 MeV clinical pencil beam. MC simulations showed the impact of pencil beam parameters, such as mean initial energy, spot size, and depth in water, on L sec . The variation of L sec with these different parameters was integrated in a polynomial function of the L sec factor in order to obtain a model universally applicable to all PBS delivery systems. The validity of this correction factor applied to Wilkens’ model was verified along the beam axis of various pencil beams in comparison with MC simulations. A good agreement was obtained between the corrected analytical model and the MC calculations, with mean-LET deviations along the beam axis less than 0.05 keV μm −1 . These results demonstrate the efficacy of our new correction of the existing LET model in order to take into account secondary protons and deuterons along the pencil beam axis. (paper)

  2. Constraints on the double-parton scattering cross section from same-sign W boson pair production in proton-proton collisions at √{s}=8 TeV

    Science.gov (United States)

    Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Ambrogi, F.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Erö, J.; Flechl, M.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Grossmann, J.; Hrubec, J.; Jeitler, M.; König, A.; Krammer, N.; Krätschmer, I.; Liko, D.; Madlener, T.; Mikulec, I.; Pree, E.; Rabady, D.; Rad, N.; Rohringer, H.; Schieck, J.; Schöfbeck, R.; Spanring, M.; Spitzbart, D.; Waltenberger, W.; Wittmann, J.; Wulz, C.-E.; Zarucki, M.; Chekhovsky, V.; Mossolov, V.; Suarez Gonzalez, J.; De Wolf, E. A.; Di Croce, D.; Janssen, X.; Lauwers, J.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Abu Zeid, S.; Blekman, F.; D'Hondt, J.; De Bruyn, I.; De Clercq, J.; Deroover, K.; Flouris, G.; Lontkovskyi, D.; Lowette, S.; Moortgat, S.; Moreels, L.; Python, Q.; Skovpen, K.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Parijs, I.; Beghin, D.; Brun, H.; Clerbaux, B.; De Lentdecker, G.; Delannoy, H.; Dorney, B.; Fasanella, G.; Favart, L.; Goldouzian, R.; Grebenyuk, A.; Karapostoli, G.; Lenzi, T.; Luetic, J.; Maerschalk, T.; Marinov, A.; Randle-conde, A.; Seva, T.; Vander Velde, C.; Vanlaer, P.; Vannerom, D.; Yonamine, R.; Zenoni, F.; Zhang, F.; Cimmino, A.; Cornelis, T.; Dobur, D.; Fagot, A.; Gul, M.; Khvastunov, I.; Poyraz, D.; Roskas, C.; Salva, S.; Tytgat, M.; Verbeke, W.; Zaganidis, N.; Bakhshiansohi, H.; Bondu, O.; Brochet, S.; Bruno, G.; Caputo, C.; Caudron, A.; De Visscher, S.; Delaere, C.; Delcourt, M.; Francois, B.; Giammanco, A.; Jafari, A.; Komm, M.; Krintiras, G.; Lemaitre, V.; Magitteri, A.; Mertens, A.; Musich, M.; Piotrzkowski, K.; Quertenmont, L.; Vidal Marono, M.; Wertz, S.; Beliy, N.; Aldá Júnior, W. L.; Alves, F. L.; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Hensel, C.; Moraes, A.; Pol, M. E.; Rebello Teles, P.; Belchior Batista Das Chagas, E.; Carvalho, W.; Chinellato, J.; Coelho, E.; Da Costa, E. M.; Da Silveira, G. G.; De Jesus Damiao, D.; Fonseca De Souza, S.; Huertas Guativa, L. M.; Malbouisson, H.; Melo De Almeida, M.; Mora Herrera, C.; Mundim, L.; Nogima, H.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Torres Da Silva De Araujo, F.; Vilela Pereira, A.; Ahuja, S.; Bernardes, C. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Romero Abad, D.; Ruiz Vargas, J. C.; Aleksandrov, A.; Hadjiiska, R.; Iaydjiev, P.; Misheva, M.; Rodozov, M.; Shopova, M.; Sultanov, G.; Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.; Fang, W.; Gao, X.; Ahmad, M.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Chen, Y.; Jiang, C. H.; Leggat, D.; Liao, H.; Liu, Z.; Romeo, F.; Shaheen, S. M.; Spiezia, A.; Tao, J.; Wang, C.; Wang, Z.; Yazgan, E.; Zhang, H.; Zhang, S.; Zhao, J.; Ban, Y.; Chen, G.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Xu, Z.; Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; González Hernández, C. F.; Ruiz Alvarez, J. D.; Courbon, B.; Godinovic, N.; Lelas, D.; Puljak, I.; Ribeiro Cipriano, P. M.; Sculac, T.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Ferencek, D.; Kadija, K.; Mesic, B.; Starodumov, A.; Susa, T.; Ather, M. W.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Rykaczewski, H.; Finger, M.; Finger, M.; Carrera Jarrin, E.; Assran, Y.; Mahmoud, M. A.; Mahrous, A.; Dewanjee, R. K.; Kadastik, M.; Perrini, L.; Raidal, M.; Tiko, A.; Veelken, C.; Eerola, P.; Pekkanen, J.; Voutilainen, M.; Järvinen, T.; Karimäki, V.; Kinnunen, R.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Tuominen, E.; Tuominiemi, J.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Faure, J. L.; Ferri, F.; Ganjour, S.; Ghosh, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Kucher, I.; Locci, E.; Machet, M.; Malcles, J.; Negro, G.; Rander, J.; Rosowsky, A.; Sahin, M. Ö.; Titov, M.; Abdulsalam, A.; Amendola, C.; Antropov, I.; Baffioni, S.; Beaudette, F.; Busson, P.; Cadamuro, L.; Charlot, C.; Granier de Cassagnac, R.; Jo, M.; Lisniak, S.; Lobanov, A.; Martin Blanco, J.; Nguyen, M.; Ochando, C.; Ortona, G.; Paganini, P.; Pigard, P.; Salerno, R.; Sauvan, J. B.; Sirois, Y.; Stahl Leiton, A. G.; Strebler, T.; Yilmaz, Y.; Zabi, A.; Zghiche, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Brom, J.-M.; Buttignol, M.; Chabert, E. C.; Chanon, N.; Collard, C.; Conte, E.; Coubez, X.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Jansová, M.; Le Bihan, A.-C.; Tonon, N.; Van Hove, P.; Gadrat, S.; Beauceron, S.; Bernet, C.; Boudoul, G.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fay, J.; Finco, L.; Gascon, S.; Gouzevitch, M.; Grenier, G.; Ille, B.; Lagarde, F.; Laktineh, I. B.; Lethuillier, M.; Mirabito, L.; Pequegnot, A. L.; Perries, S.; Popov, A.; Sordini, V.; Vander Donckt, M.; Viret, S.; Toriashvili, T.; Tsamalaidze, Z.; Autermann, C.; Feld, L.; Kiesel, M. K.; Klein, K.; Lipinski, M.; Preuten, M.; Schomakers, C.; Schulz, J.; Verlage, T.; Zhukov, V.; Albert, A.; Dietz-Laursonn, E.; Duchardt, D.; Endres, M.; Erdmann, M.; Erdweg, S.; Esch, T.; Fischer, R.; Güth, A.; Hamer, M.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Knutzen, S.; Merschmeyer, M.; Meyer, A.; Millet, P.; Mukherjee, S.; Pook, T.; Radziej, M.; Reithler, H.; Rieger, M.; Scheuch, F.; Teyssier, D.; Thüer, S.; Flügge, G.; Kargoll, B.; Kress, T.; Künsken, A.; Lingemann, J.; Müller, T.; Nehrkorn, A.; Nowack, A.; Pistone, C.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Arndt, T.; Asawatangtrakuldee, C.; Beernaert, K.; Behnke, O.; Behrens, U.; Bermúdez Martínez, A.; Bin Anuar, A. A.; Borras, K.; Botta, V.; Campbell, A.; Connor, P.; Contreras-Campana, C.; Costanza, F.; Diez Pardos, C.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Eren, E.; Gallo, E.; Garay Garcia, J.; Geiser, A.; Gizhko, A.; Grados Luyando, J. M.; Grohsjean, A.; Gunnellini, P.; Guthoff, M.; Harb, A.; Hauk, J.; Hempel, M.; Jung, H.; Kalogeropoulos, A.; Kasemann, M.; Keaveney, J.; Kleinwort, C.; Korol, I.; Krücker, D.; Lange, W.; Lelek, A.; Lenz, T.; Leonard, J.; Lipka, K.; Lohmann, W.; Mankel, R.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Ntomari, E.; Pitzl, D.; Raspereza, A.; Roland, B.; Savitskyi, M.; Saxena, P.; Shevchenko, R.; Spannagel, S.; Stefaniuk, N.; Van Onsem, G. P.; Walsh, R.; Wen, Y.; Wichmann, K.; Wissing, C.; Zenaiev, O.; Bein, S.; Blobel, V.; Centis Vignali, M.; Dreyer, T.; Garutti, E.; Gonzalez, D.; Haller, J.; Hinzmann, A.; Hoffmann, M.; Karavdina, A.; Klanner, R.; Kogler, R.; Kovalchuk, N.; Kurz, S.; Lapsien, T.; Marchesini, I.; Marconi, D.; Meyer, M.; Niedziela, M.; Nowatschin, D.; Pantaleo, F.; Peiffer, T.; Perieanu, A.; Scharf, C.; Schleper, P.; Schmidt, A.; Schumann, S.; Schwandt, J.; Sonneveld, J.; Stadie, H.; Steinbrück, G.; Stober, F. M.; Stöver, M.; Tholen, H.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Vormwald, B.; Akbiyik, M.; Barth, C.; Baur, S.; Butz, E.; Caspart, R.; Chwalek, T.; Colombo, F.; De Boer, W.; Dierlamm, A.; Freund, B.; Friese, R.; Giffels, M.; Haitz, D.; Hartmann, F.; Heindl, S. M.; Husemann, U.; Kassel, F.; Kudella, S.; Mildner, H.; Mozer, M. U.; Müller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Schröder, M.; Shvetsov, I.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Wöhrmann, C.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Topsis-Giotis, I.; Karathanasis, G.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Kousouris, K.; Evangelou, I.; Foudas, C.; Kokkas, P.; Mallios, S.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Strologas, J.; Triantis, F. A.; Csanad, M.; Filipovic, N.; Pasztor, G.; Veres, G. 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S.; Lee, J.; Lee, S.; Lee, S. W.; Moon, C. S.; Oh, Y. D.; Sekmen, S.; Son, D. C.; Yang, Y. C.; Lee, A.; Kim, H.; Moon, D. H.; Oh, G.; Brochero Cifuentes, J. A.; Goh, J.; Kim, T. J.; Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Ha, S.; Hong, B.; Jo, Y.; Kim, Y.; Lee, K.; Lee, K. S.; Lee, S.; Lim, J.; Park, S. K.; Roh, Y.; Almond, J.; Kim, J.; Kim, J. S.; Lee, H.; Lee, K.; Nam, K.; Oh, S. B.; Radburn-Smith, B. C.; Seo, S. h.; Yang, U. K.; Yoo, H. D.; Yu, G. B.; Choi, M.; Kim, H.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Choi, Y.; Hwang, C.; Lee, J.; Yu, I.; Dudenas, V.; Juodagalvis, A.; Vaitkus, J.; Ahmed, I.; Ibrahim, Z. A.; Md Ali, M. A. B.; Mohamad Idris, F.; Wan Abdullah, W. A. T.; Yusli, M. N.; Zolkapli, Z.; Reyes-Almanza, R.; Ramirez-Sanchez, G.; Duran-Osuna, M. C.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Rabadan-Trejo, R. 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R.; Olmedo Negrete, M.; Paneva, M. I.; Shrinivas, A.; Si, W.; Wang, L.; Wei, H.; Wimpenny, S.; Yates, B. R.; Branson, J. G.; Cittolin, S.; Derdzinski, M.; Gerosa, R.; Hashemi, B.; Holzner, A.; Klein, D.; Kole, G.; Krutelyov, V.; Letts, J.; Macneill, I.; Masciovecchio, M.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Wood, J.; Würthwein, F.; Yagil, A.; Zevi Della Porta, G.; Amin, N.; Bhandari, R.; Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Franco Sevilla, M.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Heller, R.; Incandela, J.; Mullin, S. D.; Ovcharova, A.; Qu, H.; Richman, J.; Stuart, D.; Suarez, I.; Yoo, J.; Anderson, D.; Bendavid, J.; Bornheim, A.; Lawhorn, J. M.; Newman, H. B.; Nguyen, T.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhang, Z.; Zhu, R. Y.; Andrews, M. B.; Ferguson, T.; Mudholkar, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.; Weinberg, M.; Cumalat, J. P.; Ford, W. T.; Jensen, F.; Johnson, A.; Krohn, M.; Leontsinis, S.; Mulholland, T.; Stenson, K.; Wagner, S. R.; Alexander, J.; Chaves, J.; Chu, J.; Dittmer, S.; Mcdermott, K.; Mirman, N.; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Tan, S. M.; Tao, Z.; Thom, J.; Tucker, J.; Wittich, P.; Zientek, M.; Abdullin, S.; Albrow, M.; Alyari, M.; Apollinari, G.; Apresyan, A.; Apyan, A.; Banerjee, S.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Canepa, A.; Cerati, G. B.; Cheung, H. W. K.; Chlebana, F.; Cremonesi, M.; Duarte, J.; Elvira, V. D.; Freeman, J.; Gecse, Z.; Gottschalk, E.; Gray, L.; Green, D.; Grünendahl, S.; Gutsche, O.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Lincoln, D.; Lipton, R.; Liu, M.; Liu, T.; Lopes De Sá, R.; Lykken, J.; Maeshima, K.; Magini, N.; Marraffino, J. M.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Ristori, L.; Schneider, B.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strait, J.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.; Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Kotov, K.; Ma, P.; Matchev, K.; Mei, H.; Mitselmakher, G.; Rank, D.; Sperka, D.; Terentyev, N.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.; Joshi, Y. R.; Linn, S.; Markowitz, P.; Rodriguez, J. L.; Ackert, A.; Adams, T.; Askew, A.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Kolberg, T.; Martinez, G.; Perry, T.; Prosper, H.; Saha, A.; Santra, A.; Sharma, V.; Yohay, R.; Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Noonan, D.; Roy, T.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Cavanaugh, R.; Chen, X.; Evdokimov, O.; Gerber, C. E.; Hangal, D. A.; Hofman, D. J.; Jung, K.; Kamin, J.; Sandoval Gonzalez, I. D.; Tonjes, M. B.; Trauger, H.; Varelas, N.; Wang, H.; Wu, Z.; Zhang, J.; Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; You, C.; Al-bataineh, A.; Baringer, P.; Bean, A.; Boren, S.; Bowen, J.; Castle, J.; Khalil, S.; Kropivnitskaya, A.; Majumder, D.; Mcbrayer, W.; Murray, M.; Royon, C.; Sanders, S.; Schmitz, E.; Tapia Takaki, J. D.; Wang, Q.; Ivanov, A.; Kaadze, K.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.; Rebassoo, F.; Wright, D.; Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, S. C.; Ferraioli, C.; Hadley, N. J.; Jabeen, S.; Jeng, G. Y.; Kellogg, R. G.; Kunkle, J.; Mignerey, A. C.; Ricci-Tam, F.; Shin, Y. H.; Skuja, A.; Tonwar, S. C.; Abercrombie, D.; Allen, B.; Azzolini, V.; Barbieri, R.; Baty, A.; Bi, R.; Brandt, S.; Busza, W.; Cali, I. A.; D'Alfonso, M.; Demiragli, Z.; Gomez Ceballos, G.; Goncharov, M.; Hsu, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Lai, Y. S.; Lee, Y.-J.; Levin, A.; Luckey, P. D.; Maier, B.; Marini, A. C.; Mcginn, C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Tatar, K.; Velicanu, D.; Wang, J.; Wang, T. W.; Wyslouch, B.; Benvenuti, A. C.; Chatterjee, R. M.; Evans, A.; Hansen, P.; Kalafut, S.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Turkewitz, J.; Acosta, J. G.; Oliveros, S.; Avdeeva, E.; Bloom, K.; Claes, D. R.; Fangmeier, C.; Gonzalez Suarez, R.; Kamalieddin, R.; Kravchenko, I.; Monroy, J.; Siado, J. E.; Snow, G. R.; Stieger, B.; Dolen, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Nguyen, D.; Parker, A.; Rappoccio, S.; Roozbahani, B.; Alverson, G.; Barberis, E.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Orimoto, T.; Teixeira De Lima, R.; Trocino, D.; Wood, D.; Bhattacharya, S.; Charaf, O.; Hahn, K. A.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M. H.; Sung, K.; Trovato, M.; Velasco, M.; Dev, N.; Hildreth, M.; Hurtado Anampa, K.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Loukas, N.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Smith, G.; Taroni, S.; Wayne, M.; Wolf, M.; Woodard, A.; Alimena, J.; Antonelli, L.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Francis, B.; Hart, A.; Hill, C.; Ji, W.; Liu, B.; Luo, W.; Puigh, D.; Winer, B. L.; Wulsin, H. W.; Cooperstein, S.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Higginbotham, S.; Lange, D.; Luo, J.; Marlow, D.; Mei, K.; Ojalvo, I.; Olsen, J.; Palmer, C.; Piroué, P.; Stickland, D.; Tully, C.; Malik, S.; Norberg, S.; Barker, A.; Barnes, V. E.; Das, S.; Folgueras, S.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Khatiwada, A.; Miller, D. H.; Neumeister, N.; Peng, C. C.; Schulte, J. F.; Sun, J.; Wang, F.; Xie, W.; Cheng, T.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. t.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.; Ciesielski, R.; Goulianos, K.; Mesropian, C.; Agapitos, A.; Chou, J. P.; Gershtein, Y.; Gómez Espinosa, T. A.; Halkiadakis, E.; Heindl, M.; Hughes, E.; Kaplan, S.; Kunnawalkam Elayavalli, R.; Kyriacou, S.; Lath, A.; Montalvo, R.; Nash, K.; Osherson, M.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Delannoy, A. G.; Foerster, M.; Heideman, J.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.; Bouhali, O.; Castaneda Hernandez, A.; Celik, A.; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Kamon, T.; Mueller, R.; Pakhotin, Y.; Patel, R.; Perloff, A.; Perniè, L.; Rathjens, D.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.; Akchurin, N.; Damgov, J.; De Guio, F.; Dudero, P. R.; Faulkner, J.; Gurpinar, E.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Peltola, T.; Undleeb, S.; Volobouev, I.; Wang, Z.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Melo, A.; Ni, H.; Padeken, K.; Sheldon, P.; Tuo, S.; Velkovska, J.; Xu, Q.; Arenton, M. W.; Barria, P.; Cox, B.; Hirosky, R.; Joyce, M.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Wang, Y.; Wolfe, E.; Xia, F.; Harr, R.; Karchin, P. E.; Sturdy, J.; Zaleski, S.; Brodski, M.; Buchanan, J.; Caillol, C.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Hervé, A.; Hussain, U.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Polese, G.; Ruggles, T.; Savin, A.; Smith, N.; Smith, W. H.; Taylor, D.; Woods, N.

    2018-02-01

    A first search for same-sign WW production via double-parton scattering is performed based on proton-proton collision data at a center-of-mass energy of 8 TeV using dimuon and electron-muon final states. The search is based on the analysis of data corresponding to an integrated luminosity of 19.7 fb-1. No significant excess of events is observed above the expected single-parton scattering yields. A 95% confidence level upper limit of 0.32 pb is set on the inclusive cross section for same-sign WW production via the double-parton scattering process. This upper limit is used to place a 95% confidence level lower limit of 12.2 mb on the effective double-parton cross section parameter, closely related to the transverse distribution of partons in the proton. This limit on the effective cross section is consistent with previous measurements as well as with Monte Carlo event generator predictions.

  3. Anomalous H/D isotope effect in hydrogen bonded systems: H-bonded cyclic structures and transfers of protons

    International Nuclear Information System (INIS)

    Marechal, Y.

    1993-01-01

    The systematic H/D substitution is a precious tool to obtain information on the dynamics of H-bonds. It is particularly useful in IR spectroscopy where H-bonds are at the origin of particularly intense and specific bands and where the particularly great value for the m D /m H ratio ensures strongly marked effects. In most H-bonded systems the effects of these substitutions are normal, in the sense that they are at the origin of bands having intensities, centers (of intensity) and widths smaller in D-bonds by a factor close to √2 as compared to H-bonds. In some systems as carboxylic acid dimers, however, anomalous ratios of intensities are found upon such a substitution. Their origin is still obscure. Experimental results suggest that such anomalous ratios have much to do with the cyclic structure of these systems. It leads to stressing an important property of H-bonded cyclic structures which is that they seem necessary for having transfers of protons between molecules through H-bonds in a neutral aqueous medium (p H =7) at room temperature. The mechanism of such transfers of protons is still poorly known, but these transfers are now suspected to play a fundamental role in such widespread reactions as hydrolysis, peptide synthesis, etc... which may make them soon appear as being a crucial basic mechanism for reactivity of aqueous systems, particularly biological systems

  4. Double excitation of helium by ion impact. 2: Experiment and theory for 2-3 MeV proton impact

    Energy Technology Data Exchange (ETDEWEB)

    Bordenave-Montesquieu, A.; Moretto-Capelle, P.; Gleizes, A. [Toulouse-3 Univ., 31 (France); Andriamonje, S. [Bordeaux-1 Univ., 33 - Gradignan (France). Centre d`Etudes Nucleaires]|[Institut National de Physique Nucleaire et Physique des Particules, 33 - Gradignan (France); Martin, F. [Universidad Autonoma de Madrid (Spain). Dept. de Quimica; Salin, A. [Bordeaux-1 Univ., 33 -Talence (France). Lab. des Collisions Atomiques

    1995-02-28

    Experimental and theoretical studies of the double excitation of helium by 2-3 MeV proton impact are presented. A detailed angular dependence of the lineshapes and intensities of the first 2l2l` resonances is discussed. The resonances are characterized by the Shore parameters A and B and the Fano parameter Q. Calculations within Born-I approximation describe approximately the excitation of the 2s{sup 2} {sup 1}S and 2s2p {sup 1}P resonances whereas they fail to reproduce the experimental findings for the 2p{sup 2} {sup 1}D one. On the other hand, close-coupling calculations improve the description of the excitation of the 2s2p{sup 1}P and explains very nicely the 2p{sup 2} {sup 1}D one. Weak discrepancies in the description of the 2s{sup 2} {sup 1}S and 2s2p {sup 1}P excitation in the forward direction are thought to be the signature of a residual post-collisional effect. It is shown that it does not affect the observed lineshapes in our collision velocity range. The integration of the resonance parameters over the emission angle of the electron allows us to deduce total electron yields and to connect the resulting profile with photoionization data. (author).

  5. Target and double spin asymmetries of deeply virtual π0 production with a longitudinally polarized proton target and CLAS

    Directory of Open Access Journals (Sweden)

    A. Kim

    2017-05-01

    Full Text Available The target and double spin asymmetries of the exclusive pseudoscalar channel e→p→→epπ0 were measured for the first time in the deep-inelastic regime using a longitudinally polarized 5.9 GeV electron beam and a longitudinally polarized proton target at Jefferson Lab with the CEBAF Large Acceptance Spectrometer (CLAS. The data were collected over a large kinematic phase space and divided into 110 four-dimensional bins of Q2, xB, −t and ϕ. Large values of asymmetry moments clearly indicate a substantial contribution to the polarized structure functions from transverse virtual photon amplitudes. The interpretation of experimental data in terms of generalized parton distributions (GPDs provides the first insight on the chiral-odd GPDs H˜T and ET, and complement previous measurements of unpolarized structure functions sensitive to the GPDs HT and E¯T. These data provide a crucial input for parametrizations of essentially unknown chiral-odd GPDs and will strongly influence existing theoretical calculations based on the handbag formalism.

  6. Target and double spin asymmetries of deeply virtual π 0 production with a longitudinally polarized proton target and CLAS

    Energy Technology Data Exchange (ETDEWEB)

    Kim, A.; Avakian, H.; Burkert, V.; Joo, K.; Kim, W.; Adhikari, K. P.; Akbar, Z.; Anefalos Pereira, S.; Badui, R. A.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Boiarinov, S.; Bosted, P.; Briscoe, W. J.; Brooks, W. K.; Bültmann, S.; Cao, T.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Chetry, T.; Colaneri, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Cortes, O.; Crede, V.; D' Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Djalali, C.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Fersch, R.; Filippi, A.; Fleming, J. A.; Fradi, A.; Garc con, M.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hafidi, K.; Hanretty, C.; Hattawy, M.; Heddle, D.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jiang, H.; Jo, H. S.; Joosten, S.; Keller, D.; Khachatryan, G.; Khandaker, M.; Klein, A.; Klein, F. J.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Lanza, L.; Lenisa, P.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mattione, P.; McCracken, M. E.; McKinnon, B.; Mokeev, V.; Movsisyan, A.; Munevar, E.; Nadel-Turonski, P.; Net, L. A.; Niccolai, S.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Park, K.; Pasyuk, E.; Phelps, W.; Pisano, S.; Pogorelko, O.; Price, J. W.; Prok, Y.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Salgado, C.; Schumacher, R. A.; Seder, E.; Sharabian, Y. G.; Skorodumina, Iu.; Smith, G. D.; Sokhan, D.; Sparveris, N.; Stepanyan, S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Sytnik, V.; Taiuti, M.; Torayev, B.; Ungaro, M.; Voskanyan, H.; Voutier, E.; Watts, D. P.; Wei, X.; Weinstein, L. B.; Zachariou, N.; Zana, L.; Zhang, J.

    2017-05-01

    The target and double spin asymmetries of the exclusive pseudoscalar channel e→p→→epπ0 were measured for the first time in the deep-inelastic regime using a longitudinally polarized 5.9 GeV electron beam and a longitudinally polarized proton target at Jefferson Lab with the CEBAF Large Acceptance Spectrometer (CLAS). The data were collected over a large kinematic phase space and divided into 110 four-dimensional bins of Q2, xB, -t and Φ. Large values of asymmetry moments clearly indicate a substantial contribution to the polarized structure functions from transverse virtual photon amplitudes. The interpretation of experimental data in terms of generalized parton distributions (GPDs) provides the first insight on the chiral-odd GPDs H˜T and ET, and complement previous measurements of unpolarized structure functions sensitive to the GPDs HT and E¯T. These data provide a crucial input for parametrizations of essentially unknown chiral-odd GPDs and will strongly influence existing theoretical calculations based on the handbag formalism.

  7. Target and double spin asymmetries of deeply virtual π0 production with a longitudinally polarized proton target and CLAS

    Science.gov (United States)

    Kim, A.; Avakian, H.; Burkert, V.; Joo, K.; Kim, W.; Adhikari, K. P.; Akbar, Z.; Anefalos Pereira, S.; Badui, R. A.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Boiarinov, S.; Bosted, P.; Briscoe, W. J.; Brooks, W. K.; Bültmann, S.; Cao, T.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Chetry, T.; Colaneri, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Djalali, C.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Fersch, R.; Filippi, A.; Fleming, J. A.; Fradi, A.; Garc con, M.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hafidi, K.; Hanretty, C.; Hattawy, M.; Heddle, D.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jiang, H.; Jo, H. S.; Joosten, S.; Keller, D.; Khachatryan, G.; Khandaker, M.; Klein, A.; Klein, F. J.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Lanza, L.; Lenisa, P.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mattione, P.; McCracken, M. E.; McKinnon, B.; Mokeev, V.; Movsisyan, A.; Munevar, E.; Nadel-Turonski, P.; Net, L. A.; Niccolai, S.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Park, K.; Pasyuk, E.; Phelps, W.; Pisano, S.; Pogorelko, O.; Price, J. W.; Prok, Y.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Salgado, C.; Schumacher, R. A.; Seder, E.; Sharabian, Y. G.; Skorodumina, Iu.; Smith, G. D.; Sokhan, D.; Sparveris, N.; Stepanyan, S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Sytnik, V.; Taiuti, M.; Torayev, B.; Ungaro, M.; Voskanyan, H.; Voutier, E.; Watts, D. P.; Wei, X.; Weinstein, L. B.; Zachariou, N.; Zana, L.; Zhang, J.

    2017-05-01

    The target and double spin asymmetries of the exclusive pseudoscalar channel e → p → → epπ0 were measured for the first time in the deep-inelastic regime using a longitudinally polarized 5.9 GeV electron beam and a longitudinally polarized proton target at Jefferson Lab with the CEBAF Large Acceptance Spectrometer (CLAS). The data were collected over a large kinematic phase space and divided into 110 four-dimensional bins of Q2, xB, -t and ϕ. Large values of asymmetry moments clearly indicate a substantial contribution to the polarized structure functions from transverse virtual photon amplitudes. The interpretation of experimental data in terms of generalized parton distributions (GPDs) provides the first insight on the chiral-odd GPDs H˜T and ET, and complement previous measurements of unpolarized structure functions sensitive to the GPDs HT and EbarT. These data provide a crucial input for parametrizations of essentially unknown chiral-odd GPDs and will strongly influence existing theoretical calculations based on the handbag formalism.

  8. Numerical modeling of heat transfer during hydrogen absorption in thin double-layered annular ZrCo beds

    Science.gov (United States)

    Cui, Yehui; Zeng, Xiangguo; Kou, Huaqin; Ding, Jun; Wang, Fang

    2018-06-01

    In this work a three-dimensional (3D) hydrogen absorption model was proposed to study the heat transfer behavior in thin double-layered annular ZrCo beds. Numerical simulations were performed to investigate the effects of conversion layer thickness, thermal conductivity, cooling medium and its flow velocity on the efficiency of heat transfer. Results reveal that decreasing the layer thickness and improving the thermal conductivity enhance the ability of heat transfer. Compared with nitrogen and helium, water appears to be a better medium for cooling. In order to achieve the best efficiency of heat transfer, the flow velocity needs to be maximized.

  9. Improved forced impulse method calculations of single and double ionization of helium by collision with high-energy protons and antiprotons

    International Nuclear Information System (INIS)

    Ford, A.L.; Reading, J.F.

    1994-01-01

    Our previous forced impulse method calculations of single and double ionization of helium by protons and antiprotons have been improved by including d orbitals in the target centre basis. The calculations are in good agreement with experimental measurements of the ratio R of double to single ionization, without the 1.35 scaling factor we applied to our previous results. We also compare the separate single and double ionization cross sections to experiment and find good agreement. Experimental cross sections differential in projectile scattering angle at large angle (greater than 2.5 mrad) are compared to our impact parameter dependent ionization probabilities at small impact parameter, for the double to single ratio. The agreement is good, except at the lowest energy we have considered, 0.3 eV. (Author)

  10. A double toe-to-hand transfer in a young girl

    International Nuclear Information System (INIS)

    Rahman, M.F.

    2013-01-01

    A 14 years old girl lost all the fingers of her right hand except the thumb in a Toka (fodder chopping machine) 4 months ago. The fingers had been amputated at the level of the metacarpophalangeal joint. A double toe transfer was done using the second and third toes of her right foot to reconstruct the second and third digits of her right hand using microvascular technique. Bones were fixed with K-wires, corresponding tendons and nerves were attached, the dorsalis pedis artery was anastamosed end-to-side to the radial artery and the vein was anastamosed to the cephalic vein. The patient recovered well. K-wires were removed at 6 weeks and physiotherapy was started. After 4 months, the patient was able to use the hand for normal hand function and could make a tripod pinch. (author)

  11. Hot electron and real space transfer in double-quantum-well structures

    International Nuclear Information System (INIS)

    Okuno, Eiichi; Sawaki, Nobuhiko; Akasaki, Isamu; Kano, Hiroyuki; Hashimoto, Masafumi.

    1991-01-01

    The hot electron phenomena and real space transfer (RST) effect are studied in GaAs/AlGaAs double-quantum-well (DQW) structures, in which we have two kind of quantum wells with different widths. The drift velocity and the electron temperature at liquid helium temperature are investigated as a function of the external electric field applied parallel to the heterointerface. By increasing the field, the electron temperature rises and reaches a plateau in the intermediate region, followed by further rise in the high-field region. The appearance of the plateau is attributed to the RST effect between the two quantum wells. The threshold field for the appearance of the plateau is determined by the difference energy between the quantized levels in two wells. The energy loss rate as a function of the electron temperature indicates that the RST is assisted by LO phonon scattering. (author)

  12. Double-pass photovoltaic / thermal (PV/T) solar collector with advanced heat transfer features

    International Nuclear Information System (INIS)

    Mohd Nazari Abu Bakar; Baharudin Yatim; Mohd Yusof Othman; Kamaruzzaman Sopian

    2006-01-01

    The use of PV/T in combination with concentrating reflectors has a potential to significantly increase power production from a given solar cell area. A prototype double-pass photovoltaic-thermal solar air collector with CPR and fins has been designed and fabricated and its performance over a range of operating conditions was studied. The absorber of the hybrid photovoltaic / thermal (PV/T) collector under investigation consists of an array of solar cells for generating electricity, compound parabolic concentrator (CPR) to increase the radiation intensity falling on the solar cells and fins attached to the back side of the absorber plate to improve heat transfer to the flowing air. The thermal, electrical and combined electrical and thermal efficiencies of the collector are presented and discussed

  13. NMR study of conformational exchange and double-well proton potential in intramolecular hydrogen bonds in monoanions of succinic acid and derivatives.

    Science.gov (United States)

    Guo, Jing; Tolstoy, Peter M; Koeppe, B; Denisov, Gleb S; Limbach, Hans-Heinrich

    2011-09-08

    We present a (1)H, (2)H, and (13)C NMR study of the monoanions of succinic (1), meso- and rac-dimethylsuccinic (2, 3), and methylsuccinic (4) acids (with tetraalkylammonium as the counterion) dissolved in CDF(3)/CDF(2)Cl at 300-120 K. In all four monoanions, the carboxylic groups are linked by a short intramolecular OHO hydrogen bond revealed by the bridging-proton chemical shift of about 20 ppm. We show that the flexibility of the carbon skeleton allows for two gauche isomers in monoanions 1, 2, and 4, interconverting through experimental energy barriers of 10-15 kcal/mol (the process itself and the energy barrier are also reproduced in MP2/6-311++G** calculations). In 3, one of the gauche forms is absent because of the steric repulsion of the methyl groups. In all four monoanions, the bridging proton is located in a double-well potential and subject, at least to some extent, to proton tautomerism, for which we estimate the two proton positions to be separated by ca. 0.2 Å. In 1 and 3, the proton potential is symmetric. In 2, slowing the conformational interconversion introduces an asymmetry to the proton potential, an effect that might be strong enough even to synchronize the proton tautomerism with the interconversion of the two gauche forms. In 4, the asymmetry of the proton potential is due to the asymmetric substitution. The intramolecular H-bond is likely to remain intact during the interconversion of the gauche forms in 1, 3, and 4, whereas the situation in 2 is less clear.

  14. Experimental study of the rearrangements of valence protons and neutrons amongst single-particle orbits during double-β decay in 100Mo

    Science.gov (United States)

    Freeman, S. J.; Sharp, D. K.; McAllister, S. A.; Kay, B. P.; Deibel, C. M.; Faestermann, T.; Hertenberger, R.; Mitchell, A. J.; Schiffer, J. P.; Szwec, S. V.; Thomas, J. S.; Wirth, H.-F.

    2017-11-01

    The rearrangements of protons and neutrons amongst the valence single-particle orbitals during double-β decay of 100Mo have been determined by measuring cross sections in (d ,p ), (p ,d ), (3He,α ), and (3He,d ) reactions on Mo,10098 and Ru,102100 targets. The deduced nucleon occupancies reveal significant discrepancies when compared with theoretical calculations; the same calculations have previously been used to determine the nuclear matrix element associated with the decay probability of double-β decay of the 100Mo system.

  15. Photocatalytic Conversion of Nitrobenzene to Aniline through Sequential Proton-Coupled One-Electron Transfers from a Cadmium Sulfide Quantum Dot

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, Stephen C. [Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States; Bettis Homan, Stephanie [Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States; Weiss, Emily A. [Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States

    2016-01-28

    This paper describes the use of cadmium sulfide quantum dots (CdS QDs) as visible-light photocatalysts for the reduction of nitrobenzene to aniline through six sequential photoinduced, proton-coupled electron transfers. At pH 3.6–4.3, the internal quantum yield of photons-to-reducing electrons is 37.1% over 54 h of illumination, with no apparent decrease in catalyst activity. Monitoring of the QD exciton by transient absorption reveals that, for each step in the catalytic cycle, the sacrificial reductant, 3-mercaptopropionic acid, scavenges the excitonic hole in ~5 ps to form QD•–; electron transfer to nitrobenzene or the intermediates nitrosobenzene and phenylhydroxylamine then occurs on the nanosecond time scale. The rate constants for the single-electron transfer reactions are correlated with the driving forces for the corresponding proton-coupled electron transfers. This result suggests, but does not prove, that electron transfer, not proton transfer, is rate-limiting for these reactions. Nuclear magnetic resonance analysis of the QD–molecule systems shows that the photoproduct aniline, left unprotonated, serves as a poison for the QD catalyst by adsorbing to its surface. Performing the reaction at an acidic pH not only encourages aniline to desorb but also increases the probability of protonated intermediates; the latter effect probably ensures that recruitment of protons is not rate-limiting.

  16. Measurements of the Proton Elastic-Form-Factor Ratio μpGEp/GMp at Low Momentum Transfer

    International Nuclear Information System (INIS)

    Ron, G.; Piasetzky, E.; Pomerantz, I.; Shneor, R.; Glister, J.; Lee, B.; Choi, Seonho; Kang, H.; Oh, Y.; Song, J.; Yan, X.; Allada, K.; Dutta, C.; Armstrong, W.; Meziani, Z.-E.; Yao, H.; Arrington, J.; Solvignon, P.; Beck, A.; May-Tal Beck, S.

    2007-01-01

    High-precision measurements of the proton elastic form-factor ratio, μ p G E p /G M p , have been made at four-momentum transfer, Q 2 , values between 0.2 and 0.5 GeV 2 . The new data, while consistent with previous results, clearly show a ratio less than unity and significant differences from the central values of several recent phenomenological fits. By combining the new form-factor ratio data with an existing cross-section measurement, one finds that in this Q 2 range the deviation from unity is primarily due to G E p being smaller than expected

  17. Study of coupled heat and water transfer in proton exchange membrane fuel cells by the way of internal measurements

    International Nuclear Information System (INIS)

    Thomas, A; Maranzana, G; Didierjean, S; Dillet, J; Lottin, O

    2012-01-01

    Measurements of electrode temperatures within a proton exchange membrane fuel cell were performed using platinum wires. A temperature difference of 7°C between the electrodes and the bipolar plates was observed for a cell operating at a current density of 1.5 A.cm −2 . These measurements show a strong non-uniformity of the temperature profile through membrane electrode assembly (MEA) that future phenomenological models must take into account. In addition, the simultaneous measurements of heat and water flux through the MEA leads to the conclusion that produced water crosses the diffusion layer in vapor phase. A very simple heat transfer model is proposed.

  18. Coherent pulse and environmental characteristics of the intramolecular proton-transfer lasers based on 3-hydroxyflavone and fisetin

    Science.gov (United States)

    Parthenopoulos, Dimitri A.; Kasha, Michael

    1988-04-01

    Coherent stimulated emission and laser beams of good quality are reported for 3-hydroxyfiavone (3-HF) and a polyhydroxyfiavone, risetin, acting as intramolecular proton-transfer lasers. The laser beam quality of these materials is comparable to that observed for rhodamine-6G. Studies of amplified spontaneous emission of 3-hydroxyflavone in highly polar solvents are also reported. The very large changes in dipole moment upon electronic excitation of 3-HF expected according to ZINDO semiempirical molecular orbital calculations fail to give rise to spectral shifts in the high dielectric constant solvents. The results are interpreted as a masking spectral effect caused by specific hydrogen bonding by the solvent.

  19. Calculation of rate coefficients of some proton-transfer ion-molecule reactions in weakly ionized gases

    International Nuclear Information System (INIS)

    Stiller, W.

    1985-01-01

    A classical collision theory is used to describe thermal bimolecular rate coefficeints for reaction between positive and negative ions and polar molecules in a carrier gas. Special attention is paid to ion-molecule reaction in which proton transfer occurs. These reactions play an important role in terrestrial plasma devices, in ionosphere, in planetary atmospheres and in interstellar matter. The equilibrium rate coefficients of the reactions are calculated based on a microscopic reactive cross section derived from a long distance polar molecule-ion potential. The results are compared with experimental values of afterglow measurements. (D.Gy.)

  20. Measurement of Lactate Content and Amide Proton Transfer Values in the Basal Ganglia of a Neonatal Piglet Hypoxic-Ischemic Brain Injury Model Using MRI.

    Science.gov (United States)

    Zheng, Y; Wang, X-M

    2017-04-01

    As amide proton transfer imaging is sensitive to protein content and intracellular pH, it has been widely used in the nervous system, including brain tumors and stroke. This work aimed to measure the lactate content and amide proton transfer values in the basal ganglia of a neonatal piglet hypoxic-ischemic brain injury model by using MR spectroscopy and amide proton transfer imaging. From 58 healthy neonatal piglets (3-5 days after birth; weight, 1-1.5 kg) selected initially, 9 piglets remained in the control group and 43 piglets, in the hypoxic-ischemic brain injury group. Single-section amide proton transfer imaging was performed at the coronal level of the basal ganglia. Amide proton transfer values of the bilateral basal ganglia were measured in all piglets. The ROI of MR spectroscopy imaging was the right basal ganglia, and the postprocessing was completed with LCModel software. After hypoxic-ischemic insult, the amide proton transfer values immediately decreased, and at 0-2 hours, they remained at their lowest level. Thereafter, they gradually increased and finally exceeded those of the control group at 48-72 hours. After hypoxic-ischemic insult, the lactate content increased immediately, was maximal at 2-6 hours, and then gradually decreased to the level of the control group. The amide proton transfer values were negatively correlated with lactate content ( r = -0.79, P < .05). This observation suggests that after hypoxic-ischemic insult, the recovery of pH was faster than that of lactate homeostasis. © 2017 by American Journal of Neuroradiology.

  1. Selective transfer in the acquisition of English double object constructions by Brazilian learners

    Directory of Open Access Journals (Sweden)

    Júlia Vidigal Zara

    2013-01-01

    Full Text Available The present study investigates the acquisition of the English double object constructions (GOLDBERG, 1995 by Brazilian learners. We hypothesize that, due to first language (L1 influences, the prepositional ditransitive construction (John gave a book to Mary will be acquired earlier, while the ditransitive construction (John gave Mary a book will be part of the learner's interlanguages (SELINKER, 1972 only at the advanced level of proficiency. We also hypothesize that learners may transfer (ODLIN, 1989 the placement of the object pronoun in pre-verbal position from their L1 to their interlanguage in early stages of acquisition (João me deu um livro / *John me gave a book. We test our hypotheses by comparing the performance of three groups of learners (beginning, intermediate, and advanced and native speakers of English on an acceptability judgment task used as a measure of learnability and generalization. Results confirm the order of acquisition of the English double object constructions predicted for native speakers of Brazilian Portuguese. Moreover, results suggest that, although mother tongue influences may have taken place, they do not do so pervasively, but rather selectively, corroborating the proposal by Kellerman (1983.

  2. Modifications on the hydrogen bond network by mutations of Escherichia coli copper efflux oxidase affect the process of proton transfer to dioxygen leading to alterations of enzymatic activities

    Energy Technology Data Exchange (ETDEWEB)

    Kajikawa, Takao; Kataoka, Kunishige [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan); Sakurai, Takeshi, E-mail: tsakurai@se.kanazawa-u.ac.jp [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan)

    2012-05-25

    Highlights: Black-Right-Pointing-Pointer Proton transfer pathway to dioxygen in CueO was identified. Black-Right-Pointing-Pointer Glu506 is the key amino acid to transport proton. Black-Right-Pointing-Pointer The Ala mutation at Glu506 formed a compensatory proton transfer pathway. Black-Right-Pointing-Pointer The Ile mutation at Glu506 shut down the hydrogen bond network. -- Abstract: CueO has a branched hydrogen bond network leading from the exterior of the protein molecule to the trinuclear copper center. This network transports protons in the four-electron reduction of dioxygen. We replaced the acidic Glu506 and Asp507 residues with the charged and uncharged amino acid residues. Peculiar changes in the enzyme activity of the mutants relative to the native enzyme indicate that an acidic amino acid residue at position 506 is essential for effective proton transport. The Ala mutation resulted in the formation of a compensatory hydrogen bond network with one or two extra water molecules. On the other hand, the Ile mutation resulted in the complete shutdown of the hydrogen bond network leading to loss of enzymatic activities of CueO. In contrast, the hydrogen bond network without the proton transport function was constructed by the Gln mutation. These results exerted on the hydrogen bond network in CueO are discussed in comparison with proton transfers in cytochrome oxidase.

  3. Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals in aqueous solutions; electron transfer and proton-coupled electron transfer mechanisms

    Science.gov (United States)

    Matasović, Brunislav; Bonifačić, Marija

    2011-06-01

    Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals CO2-rad , rad CH 2OH, rad CH(CH 3)OH, and rad CH(CH 3)O - have been studied in oxygen free aqueous solutions in the presence of organic additives: formate, methanol or ethanol. For radicals production 60Co γ-radiolysis was employed and the yield of bromide was measured by means of ion chromatography. Both radical anions have reducing potential negative enough to transfer an electron to BrU producing bromide ion and U rad radical. High yields of bromide have been measured increasing proportional to the concentration of the corresponding organic additives at a constant dose rate. This is characteristic for a chain process where regeneration of radical ions occurs by H-atom abstraction by U rad radical from formate or ethanol. Results with the neutral radicals conformed earlier proposition that the reduction reaction of α-hydroxyalkyl radicals proceeds by the proton-coupled electron transfer mechanism ( Matasović and Bonifačić, 2007). Thus, while both rad CH 2OH and rad CH(CH 3)OH did not react with BrU in water/alcohol solutions, addition of bicarbonate and acetate in mmol dm -3 concentrations, pH 7, brought about chain debromination to occur in the case of rad CH(CH 3)OH radical as reactant. Under the same conditions phosphate buffer, a base with higher bulk proton affinity, failed to have any influence. The results are taken as additional proofs for the specific complex formation of α-hydroxyalkyl radicals with suitable bases which enhances radicals' reduction potential in comparison with only water molecules as proton acceptors. Rate constants for the H-atom abstraction from ethanol and formate by U rad radicals have been estimated to amount to about ≥85 and 1200 dm 3 mol -1 s -1, respectively.

  4. Charge transfer and partial pinning at the contacts as the origin of a double dip in the transfer characteristics of graphene-based field-effect transistors

    International Nuclear Information System (INIS)

    Di Bartolomeo, Antonio; Giubileo, Filippo; Santandrea, Salvatore; Romeo, Francesco; Citro, Roberta; Schroeder, Thomas; Lupina, Grzegorz

    2011-01-01

    We discuss the origin of an additional dip other than the charge neutrality point observed in the transfer characteristics of graphene-based field-effect transistors with a Si/SiO 2 substrate used as the back-gate. The double dip is proved to arise from charge transfer between the graphene and the metal electrodes, while charge storage at the graphene/SiO 2 interface can make it more evident. Considering a different Fermi energy from the neutrality point along the channel and partial charge pinning at the contacts, we propose a model which explains all the features observed in the gate voltage loops. We finally show that the double dip enhanced hysteresis in the transfer characteristics can be exploited to realize graphene-based memory devices.

  5. Characterisation of Dissolved Organic Carbon by Thermal Desorption - Proton Transfer Reaction - Mass Spectrometry

    Science.gov (United States)

    Materić, Dušan; Peacock, Mike; Kent, Matthew; Cook, Sarah; Gauci, Vincent; Röckmann, Thomas; Holzinger, Rupert

    2017-04-01

    Dissolved organic carbon (DOC) is an integral component of the global carbon cycle. DOC represents an important terrestrial carbon loss as it is broken down both biologically and photochemically, resulting in the release of carbon dioxide (CO2) to the atmosphere. The magnitude of this carbon loss can be affected by land management (e.g. drainage). Furthermore, DOC affects autotrophic and heterotrophic processes in aquatic ecosystems, and, when chlorinated during water treatment, can lead to the release of harmful trihalomethanes. Numerous methods have been used to characterise DOC. The most accessible of these use absorbance and fluorescence properties to make inferences about chemical composition, whilst high-performance size exclusion chromatography can be used to determine apparent molecular weight. XAD fractionation has been extensively used to separate out hydrophilic and hydrophobic components. Thermochemolysis or pyrolysis Gas Chromatography - Mass Spectrometry (GC-MS) give information on molecular properties of DOC, and 13C NMR spectroscopy can provide an insight into the degree of aromaticity. Proton Transfer Reaction - Mass Spectrometry (PTR-MS) is a sensitive, soft ionisation method suitable for qualitative and quantitative analysis of volatile and semi-volatile organic vapours. So far, PTR-MS has been used in various environmental applications such as real-time monitoring of volatile organic compounds (VOCs) emitted from natural and anthropogenic sources, chemical composition measurements of aerosols etc. However, as the method is not compatible with water, it has not been used for analysis of organic traces present in natural water samples. The aim of this work was to develop a method based on thermal desorption PTR-MS to analyse water samples in order to characterise chemical composition of dissolved organic carbon. We developed a clean low-pressure evaporation/sublimation system to remove water from samples and thermal desorption system to introduce

  6. TiO2/water Nanofluid Heat Transfer in Heat Exchanger Equipped with Double Twisted-Tape Inserts

    Science.gov (United States)

    Eiamsa-ard, S.; Ketrain, R.; Chuwattanakul, V.

    2018-05-01

    Nowadays, heat transfer enhancement plays an important role in improving efficiency of heat transfer and thermal systems for numerous areas such as heat recovery processes, chemical reactors, air-conditioning/refrigeration system, food engineering, solar air/water heater, cooling of high power electronics etc. The present work presents the experimental results of the heat transfer enhancement of TiO2/water nanofluid in a heat exchanger tube fitted with double twisted tapes. The study covered twist ratios of twisted tapes (y/w) of 1.5, 2.0, and 2.5) while the concentration of the nanofluid was kept constant at 0.05% by volume. Observations show that heat transfer, friction loss and thermal performance increase as twist ratio (y/w) decreases. The use of the nanofluid in the tube equipped with the double twisted-tapes with the smallest twist ratio (y/w = 1.5) results in the increases of heat transfer rates and friction factor up to 224.8% and 8.98 times, respectively as compared to those of water. In addition, the experimental results performed that double twisted tapes induced dual swirling-flows which played an important role in improving fluid mixing and heat transfer enhancement. It is also observed that the TiO2/water nanofluid was responsible for low pressure loss behaviors.

  7. Ultrafast Spectroscopy of Proton-Coupled Electron Transfer (PCET) in Photocatalysis

    Science.gov (United States)

    2016-07-08

    actuated) by a counterbalanced hydrogen bond located farther away. To realize such goals, it is necessary to study this effect further. In particular, if...Thus in direct analogy to photoconductivity in a semiconductor, one arrives at a proton photoconductivity effect . We have exploited this analogy to

  8. Patterns of Failure After Proton Therapy in Medulloblastoma; Linear Energy Transfer Distributions and Relative Biological Effectiveness Associations for Relapses

    International Nuclear Information System (INIS)

    Sethi, Roshan V.; Giantsoudi, Drosoula; Raiford, Michael; Malhi, Imran; Niemierko, Andrzej; Rapalino, Otto; Caruso, Paul; Yock, Torunn I.; Tarbell, Nancy J.; Paganetti, Harald; MacDonald, Shannon M.

    2014-01-01

    Purpose: The pattern of failure in medulloblastoma patients treated with proton radiation therapy is unknown. For this increasingly used modality, it is important to ensure that outcomes are comparable to those in modern photon series. It has been suggested this pattern may differ from photons because of variations in linear energy transfer (LET) and relative biological effectiveness (RBE). In addition, the use of matching fields for delivery of craniospinal irradiation (CSI) may influence patterns of relapse. Here we report the patterns of failure after the use of protons, compare it to that in the available photon literature, and determine the LET and RBE values in areas of recurrence. Methods and Materials: Retrospective review of patients with medulloblastoma treated with proton radiation therapy at Massachusetts General Hospital (MGH) between 2002 and 2011. We documented the locations of first relapse. Discrete failures were contoured on the original planning computed tomography scan. Monte Carlo calculation methods were used to estimate the proton LET distribution. Models were used to estimate RBE values based on the LET distributions. Results: A total of 109 patients were followed for a median of 38.8 months (range, 1.4-119.2 months). Of the patients, 16 experienced relapse. Relapse involved the supratentorial compartment (n=8), spinal compartment (n=11), and posterior fossa (n=5). Eleven failures were isolated to a single compartment; 6 failures in the spine, 4 failures in the supratentorium, and 1 failure in the posterior fossa. The remaining patients had multiple sites of disease. One isolated spinal failure occurred at the spinal junction of 2 fields. None of the 70 patients treated with an involved-field-only boost failed in the posterior fossa outside of the tumor bed. We found no correlation between Monte Carlo-calculated LET distribution and regions of recurrence. Conclusions: The most common site of failure in patients treated with protons for

  9. Analysis of Native-Like Proteins and Protein Complexes Using Cation to Anion Proton Transfer Reactions (CAPTR)

    Science.gov (United States)

    Laszlo, Kenneth J.; Bush, Matthew F.

    2015-12-01

    Mass spectra of native-like protein complexes often exhibit narrow charge-state distributions, broad peaks, and contributions from multiple, coexisting species. These factors can make it challenging to interpret those spectra, particularly for mixtures with significant heterogeneity. Here we demonstrate the use of ion/ion proton transfer reactions to reduce the charge states of m/ z-selected, native-like ions of proteins and protein complexes, a technique that we refer to as cation to anion proton transfer reactions (CAPTR). We then demonstrate that CAPTR can increase the accuracy of charge state assignments and the resolution of interfering species in native mass spectrometry. The CAPTR product ion spectra for pyruvate kinase exhibit ~30 peaks and enable unambiguous determination of the charge state of each peak, whereas the corresponding precursor spectra exhibit ~6 peaks and the assigned charge states have an uncertainty of ±3%. 15+ bovine serum albumin and 21+ yeast enolase dimer both appear near m/ z 4450 and are completely unresolved in a mixture. After a single CAPTR event, the resulting product ions are baseline resolved. The separation of the product ions increases dramatically after each subsequent CAPTR event; 12 events resulted in a 3000-fold improvement in separation relative to the precursor ions. Finally, we introduce a framework for interpreting and predicting the figures of merit for CAPTR experiments. More generally, these results suggest that CAPTR strongly complements other mass spectrometry tools for analyzing proteins and protein complexes, particularly those in mixtures.

  10. Magnetization transfer from macromolecules to water protons in murine dental tissues as revealed by 500 MHz 1H-NMR

    International Nuclear Information System (INIS)

    Nakamura, Koji; Era, Seiichi; Nagai, Naoki; Sogami, Masaru; Takasaki, Akihiko; Kato, Kazuo.

    1997-01-01

    Although much is known about magnetization transfer phenomena in biological soft tissues, little is known about those in hard tissues. Using a 500 MHz 1 H-NMR spectrometer, we studied the spin-lattice relaxation time (T 1 (H 2 O)) and the intermolecular cross-relaxation times (T IS (H 2 O)) from irradiated macromolecular protons to observed water protons in murine lower incisors (hard tissue) and compared with those in murine lens tissue (soft tissue). Mean values for the water content (%) of murine lower incisors and lens tissue were 16.02±2.39 (n=14) and 67.20±4.60 (n=15), respectively. These findings were consistent with the large different in water content between soft tissues and hard tissues. T IS (H 2 O) values obtained by f 2 -irradiation at 7.13 or -4.00 ppm showed no significant difference between lower incisors and lens tissue. Plots of 1/T IS (H 2 O) values vs. tissue dry weight (W(%)) for lower incisor tissue approximated a straight line with slope approximately equal for that obtained for lens tissue. These results suggest that the state of water in hard tissue may be similar to that in soft tissues, in spite of the significant difference in water content. Thus, saturation transfer NMR techniques such as measurement of T IS (H 2 O) values may be applicable to the study of water-macromolecule interactions in both biological soft and hard tissues. (author)

  11. Sequential Proton Loss Electron Transfer in Deactivation of Iron(IV) Binding Protein by Tyrosine Based Food Components.

    Science.gov (United States)

    Tang, Ning; Skibsted, Leif H

    2017-08-02

    The iron(IV) binding protein ferrylmyoglobin, MbFe(IV)═O, was found to be reduced by tyrosine based food components in aqueous solution through a sequential proton loss electron transfer reaction mechanism without binding to the protein as confirmed by isothermal titration calorimetry. Dopamine and epinephrine are the most efficient food components reducing ferrylmyoglobin to oxymyoglobin, MbFe(II)O 2 , and metmyoglobin, MbFe(III), as revealed by multivariate curve resolution alternating least-squares with second order rate constants of 33.6 ± 2.3 L/mol/s (ΔH ⧧ of 19 ± 5 kJ/mol, ΔS ⧧ of -136 ± 18 J/mol K) and 228.9 ± 13.3 L/mol/s (ΔH ⧧ of 110 ± 7 kJ/mol, ΔS ⧧ of 131 ± 25 J/mol K), respectively, at pH 7.4 and 25 °C. The other tyrosine based food components were found to reduce ferrylmyoglobin to metmyoglobin with similar reduction rates at pH 7.4 and 25 °C. These reduction reactions were enhanced by protonation of ferrylmyoglobin and facilitated proton transfer at acidic conditions. Enthalpy-entropy compensation effects were observed for the activation parameters (ΔH ⧧ and ΔS ⧧ ), indicating the common reaction mechanism. Moreover, principal component analysis combined with heat map were performed to understand the relationship between density functional theory calculated molecular descriptors and kinetic data, which was further modeled by partial least squares for quantitative structure-activity relationship analysis. In addition, a three tyrosine residue containing protein, lysozyme, was also found to be able to reduce ferrylmyoglobin with a second order rate constant of 66 ± 28 L/mol/s as determined by a competitive kinetic method.

  12. Solvent effect on the intermolecular proton transfer of the Watson and Crick guanine-cytosine and adenine-thymine base pairs: a polarizable continuum model study.

    Science.gov (United States)

    Romero, Eduardo E; Hernandez, Florencio E

    2018-01-03

    Herein we present our results on the study of the double proton transfer (DPT) mechanism in the adenine-thymine (AT) and guanine-cytosine (GC) base pairs, both in gas phase and in solution. The latter was modeled using the polarizable continuum method (PCM) in different solvents. According to our DFT calculations, the DPT may occur for both complexes in a stepwise mechanism in condensate phase. In gas phase only the GC base pair exhibits a concerted DPT mechanism. Using the Wigner's tunneling corrections to the transition state theory we demonstrate that such corrections are important for the prediction of the rate constants of both systems in gas and in condensate phase. We also show that (i) as the polarity of the medium decreases the equilibrium constant of the DPT reaction increases in both complexes, and (ii) that the equilibrium constant in the GC complex is four orders of magnitude larger than in AT. This observation suggests that the spontaneous mutations in DNA base pairs are more probable in GC than in AT.

  13. Probing Proton Spin Structure: A Measurement of g2 at Four-momentum Transfer of 2 to 6 GeV2

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, James [Univ. of Virginia, Charlottesville, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2011-12-01

    The Spin Asymmetries of the Nucleon Experiment investigated the spin structure of the proton via inclusive electron scattering at the Continuous Electron Beam Accelerator Facility at Jefferson Laboratory in Newport News, VA. A double-polarization measurement of polarized asymmetries was performed using the University of Virginia solid polarized ammonia target with target polarization aligned longitudinal and near transverse to the electron beam, allowing the extraction of the spin asymmetries A1 and A2, and spin structure functions g1 and g2. Polarized electrons of energies of 4.7 and 5.9 GeV were scattered to be viewed by a novel, non-magnetic array of detectors observing a four-momentum transfer range of 2 to 6 GeV2. This document addresses the extraction of the spin asymmetries and spin structure functions, with a focus on spin structure function g2, which we have measured as a function of x and W in four Q2 bins.

  14. Stripping of two protons and one alpha particle transfer reactions for 16 O + A Sm and their influence on the fusion cross section

    International Nuclear Information System (INIS)

    Maciel, A.M.M.; Gomes, P.R.S.

    1995-01-01

    Transfer cross section angular distribution data for the stripping of two protons and one alpha particle are studied for the 16 O + A Sm systems (A=144, 148, 150, 152 and 154), at near barrier energies. A semiclassical formalism is used to derive the corresponding transfer form factors. For only one channel the analysis shows evidences that the transfer reaction mechanism at backward angles - corresponding to small distances, may behave as a multi-step process leading to fusion. Simplified coupled channel calculations including transfer channels are performed for the study of the sub-barrier of these systems. The influence of short distance transfer reactions on the fusion is discussed. (author)

  15. Measurement of the free neutron-proton analyzing power and spin transfer parameters in the charge exchange region at 790 MeV

    International Nuclear Information System (INIS)

    Ransome, R.D.

    1981-07-01

    The free neutron-proton analyzing power and the spin transfer parameters (K/sub NN/, K/sub SS/, K/sub SL/, and K/sub LL/) were measured at the Los Alamos Meson Physics Facility at 790 MeV between 165 0 and 180 0 center of mass. A 40% polarized neutron beam incident on a liquid hydrogen target was used. The recoil protons were momentum analyzed with a magnetic spectrometer to isolate elastic scatters. A large solid angle carbon polarimeter was used to measure the proton polarization. The measurements are the first at this energy and are in basic agreement with pre-existing phase shift solutions. The proton-carbon analyzing power was measured between 500 and 750 MeV. An empirical fit to the proton-carbon analyzing power between 100 and 750 MeV was done

  16. Developing a clinical proton accelerator facility: Consortium-assisted technology transfer

    International Nuclear Information System (INIS)

    Slater, J.M.; Miller, D.W.; Slater, J.W.

    1991-01-01

    A hospital-based proton accelerator facility has emerged from the efforts of a consortium of physicists, engineers and physicians from several high-energy physics laboratories, industries and universities, working together to develop the requirements and conceptual design for a clinical program. A variable-energy medical synchrotron for accelerating protons to a prescribed energy, intensity and beam quality, has been placed in a hospital setting at Loma Linda University Medical Center for treating patients with localized cancer. Treatments began in October 1990. Scientists from Fermi National Accelerator Laboratory; Harvard Cyclotron Laboratory; Lawrence Berkeley Laboratories; the Paul Scherrer Institute; Uppsala, Sweden; Argonne, Brookhaven and Los Alamos National Laboratories; and Loma Linda University, all cooperated to produce the conceptual design. Loma Linda University contracted with Fermi National Accelerator Laboratory to design and build a 250 MeV synchrotron and beam transport system, the latter to guide protons into four treatment rooms. Lawrence Berkeley Laboratories consulted with Loma Linda University on the design of the beam delivery system (nozzle). A gantry concept devised by scientists at Harvard Cyclotron Laboratory, was adapted and fabricated by Science Applications International Corporation. The control and safety systems were designed and developed by Loma Linda University Radiation Research Laboratory. Presently, the synchrotron, beam transport system and treatment room hardware have been installed and tested and are operating satisfactorily

  17. The effect of oxygen transfer mechanism on the cathode performance based on proton-conducting solid oxide fuel cells

    KAUST Repository

    Hou, Jie

    2015-01-01

    Two types of proton-blocking composites, La2NiO4+δ-LaNi0.6Fe0.4O3-δ (LNO-LNF) and Sm0.2Ce0.8O2-δ-LaNi0.6Fe0.4O3-δ (SDC-LNF), were evaluated as cathode materials for proton-conducting solid oxide fuel cells (H-SOFCs) based on the BaZr0.1Ce0.7Y0.2O3-δ (BZCY) electrolyte, in order to compare and investigate the influence of two different oxygen transfer mechanism on the performance of the cathode for H-SOFCs. The X-ray diffraction (XRD) results showed that the chemical compatibility of the components in both compounds was excellent up to 1000°C. Electrochemical studies revealed that LNO-LNF showed lower area specific polarization resistances in symmetrical cells and better electrochemical performance in single cell tests. The single cell with LNO-LNF cathode generated remarkable higher maximum power densities (MPDs) and lower interfacial polarization resistances (Rp) than that with SDC-LNF cathode. Correspondingly, the MPDs of the single cell with the LNO-LNF cathode were 490, 364, 266, 180 mW cm-2 and the Rp were 0.103, 0.279, 0.587, 1.367 Ω cm2 at 700, 650, 600 and 550°C, respectively. Moreover, after the single cell with LNO-LNF cathode optimized with an anode functional layer (AFL) between the anode and electrolyte, the power outputs reached 708 mW cm-2 at 700°C. These results demonstrate that the LNO-LNF composite cathode with the interstitial oxygen transfer mechanism is a more preferable alternative for H-SOFCs than SDC-LNF composite cathode with the oxygen vacancy transfer mechanism.

  18. Direct Measurements of Energy Transfer between Hot Protons and He+ via EMIC Waves Observed by MMS in the Outer Magnetosphere

    Science.gov (United States)

    Kitamura, N.; Kitahara, M.; Shoji, M.; Miyoshi, Y.; Hasegawa, H.; Nakamura, S.; Katoh, Y.; Saito, Y.; Yokota, S.; Gershman, D. J.; Vinas, A. F.; Giles, B. L.; Moore, T. E.; Paterson, W.; Pollock, C. J.; Russell, C. T.; Strangeway, R. J.; Fuselier, S. A.; Burch, J. L.

    2017-12-01

    Wave-particle interactions have been suggested to play a crucial role in energy transfer in collisionless space plasmas in which the motion of charged particles is controlled by electromagnetic fields. Using an electromagnetic ion cyclotron (EMIC) wave event observed by MMS, we investigate energy transfer between ions and EMIC waves via cyclotron type interactions. To directly detect energy exchange between ions and EMIC waves, we apply the Wave-Particle Interaction Analyzer (WPIA) method that is to calculate the dot product between the wave electric field (Ewave) and ion current perpendicular to the background magnetic field (j). In the cases of resonance, this current is called the resonant current. Near the beginning of the wave event, 15-second averages of j • Ewave reached -0.3 pW/m3 for ions with energies of 14-30 keV and pitch angles of 33.25°-78.75°. The negative value in this pitch angle range indicates that the perpendicular energy of ions was being transferred to the EMIC waves propagating toward Southern higher latitudes at the MMS location by cyclotron resonance. Ion data show non-gyrotropic distributions around the resonance velocity, and that is consistent with the nonlinear trapping of protons by the wave and formation of an electromagnetic proton hole. Near the beginning of the same wave event, strongly phase bunched He+ up to 2 keV with pitch angles slightly larger than 90° were also detected. A positive j • Ewave for the phase bunched He+ indicates that the He+ was being accelerated by the electric field of the EMIC waves. The observed feature of He+ ions is consistent with non-resonant interaction with the wave but is inconsistent with cyclotron resonance. Significantly non-gyrotropic distributions observed in this event demonstrate that different particle populations can strongly couple through wave-particle interactions in the collisionless plasma.

  19. The rate of second electron transfer to QB(-) in bacterial reaction center of impaired proton delivery shows hydrogen-isotope effect.

    Science.gov (United States)

    Maróti, Ágnes; Wraight, Colin A; Maróti, Péter

    2015-02-01

    The 2nd electron transfer in reaction center of photosynthetic bacterium Rhodobacter sphaeroides is a two step process in which protonation of QB(-) precedes interquinone electron transfer. The thermal activation and pH dependence of the overall rate constants of different RC variants were measured and compared in solvents of water (H2O) and heavy water (D2O). The electron transfer variants where the electron transfer is rate limiting (wild type and M17DN, L210DN and H173EQ mutants) do not show solvent isotope effect and the significant decrease of the rate constant of the second electron transfer in these mutants is due to lowering the operational pKa of QB(-)/QBH: 4.5 (native), 3.9 (L210DN), 3.7 (M17DN) and 3.1 (H173EQ) at pH7. On the other hand, the proton transfer variants where the proton transfer is rate limiting demonstrate solvent isotope effect of pH-independent moderate magnitude (2.11±0.26 (WT+Ni(2+)), 2.16±0.35 (WT+Cd(2+)) and 2.34±0.44 (L210DN/M17DN)) or pH-dependent large magnitude (5.7 at pH4 (L213DN)). Upon deuteration, the free energy and the enthalpy of activation increase in all proton transfer variants by about 1 kcal/mol and the entropy of activation becomes negligible in L210DN/M17DN mutant. The results are interpreted as manifestation of equilibrium and kinetic solvent isotope effects and the structural, energetic and kinetic possibility of alternate proton delivery pathways are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Numerical modeling of heat transfer during hydrogen absorption in thin double-layered annular ZrCo beds

    Directory of Open Access Journals (Sweden)

    Yehui Cui

    2018-06-01

    Full Text Available In this work a three-dimensional (3D hydrogen absorption model was proposed to study the heat transfer behavior in thin double-layered annular ZrCo beds. Numerical simulations were performed to investigate the effects of conversion layer thickness, thermal conductivity, cooling medium and its flow velocity on the efficiency of heat transfer. Results reveal that decreasing the layer thickness and improving the thermal conductivity enhance the ability of heat transfer. Compared with nitrogen and helium, water appears to be a better medium for cooling. In order to achieve the best efficiency of heat transfer, the flow velocity needs to be maximized. Keywords: Hydrogen storage, ZrCo metal hydride, Heat transfer, Three-dimensional simulation

  1. Charge-exchange breakup of the deuteron with the production of two protons and spin structure of the amplitude of the nucleon charge transfer reaction

    International Nuclear Information System (INIS)

    Glagolev, V.V.; Lyuboshits, V.L.; Lyuboshits, V.V.; Piskunov, N.M.

    1999-01-01

    In the framework of the impulse approximation, the relation between the effective cross section of the charge-exchange breakup of a fast deuteron d + a → (pp) + b and the effective cross section of the charge transfer process n + a → p + b is discussed. In doing so, the effects of the proton identity (Fermi-statistics) and of the Coulomb and strong interactions of protons in the final state are taken into account. The distribution over relative momenta of the protons, produced in the charge-exchange process d + p → (pp) + n in the forward direction, is investigated. At the transfer momenta being close to zero the effective cross section of the charge-exchange breakup of a fast deuteron, colliding with the proton target, is determined only by the spin-flip part of the amplitude of the charge transfer reaction n + p → p + n at the zero angle. It is shown that the study of the process d + p → (pp) + n in a beam of the polarized (aligned) deuterons allows one, in principle, to separate two spin-dependent terms in the amplitude of the charge transfer reaction n + p → p + n, one of which does not conserve and the other one conserves the projection of the nucleon spin onto the direction of momentum at the transition of the neutron into the proton

  2. Time resolved investigations on biogenic trace gases exchanges using proton-transfer-reaction mass spectrometry

    International Nuclear Information System (INIS)

    Karl, T.

    2000-02-01

    Volatile organic compounds (VOCs) released from vegetation, including wound-induced VOCs, can have important effects on atmospheric chemistry. The analytical methods for measuring wound-induced VOCs, especially the hexenal family of VOCs (hexenals, hexenols and hexenyl esters) but also compounds like acetaldehyde, are complicated by their chemical instability and the transient nature of their formation after leaf and stem wounding. The goal of this thesis was to assess, quantify and complement our understanding on the origin of tropospheric VOCs. This thesis demonstrates that formation and emission of hexenal family compounds can be monitored on-line using proton-transfer-reaction mass spectrometry (PTR-MS), avoiding the need for preconcentration or chromatography. These measurements revealed the rapid emission of the parent compound, (Z)-3-hexenal, within 1-2 seconds of wounding of leaves from various woody and nonwoody plants, and its metabolites including (E)-2-hexenal, hexenols and hexenyl acetates. Emission of (Z)-3-hexenal from detached, drying leaves averaged 500 μg (gram dry weight)-1. PTR-MS showed to be a useful tool for the analysis of VOC emissions resulting from grazing, herbivory, harvesting and senescing leaves. The release of reactive VOCs during lawn mowing was observed in on-line ambient air measurements in July and August 1998 in the outskirts of Innsbruck. Also obtained were data on emission rates of reactive aldehydes (hexenyl compounds) and other abundant VOCs such as methanol, acetaldehyde and acetone from drying grass in various chamber experiments. Fluxes were measured after cutting of grass using eddy covariance measurements and the micrometeorological gradient method (Obhukov-Similarity-Method). Comparison of data obtained by these different methods showed satisfactory agreement. The highest fluxes for methanol during drying were 5 mg/m2h, for (Z)-3-hexenal 1.5 mg/m2h. Experiments conducted on the Sonnblick Observatory in Fall and Winter

  3. Determination of diffuse double layer protonation constants for hydrous ferric oxide (HFO): supporting evidence for the Dzombak and Morel compilation

    CSIR Research Space (South Africa)

    Pretorius, PJ

    1998-01-01

    Full Text Available of the experimental system suggests that titration points below pH 4 should not be used for the determination of protonation constants because of potential HFO dissolution. Surface protonation constant, PZC and binding site estimates agree excellently with currently...

  4. Photoisomerization around a fulvene double bond: coherent population transfer to the electronic ground state?

    Science.gov (United States)

    Ioffe, Ilya; Dobryakov, Alexander L; Granovsky, Alexander A; Ernsting, Nikolaus P; Lustres, J Luis Pérez

    2011-07-11

    Photoisomerization around a central fulvene-type double bond is known to proceed through a conical intersection at the perpendicular geometry. The process is studied with an indenylidene-dihydropyridine model compound, allowing the use of visible excitation pulses. Transient absorption shows that 1) stimulated emission shifts to the red and loses oscillator strength on a 50 fs timescale, and 2) bleach recovery is highly nonexponential and not affected by solvent viscosity or methyl substitution at the dihydropyridine ring. Quantum-chemical calculations are used to explain point 1 as a result of initial elongation of the central C=C bond with mixing of S(2) and S(1) states. From point 2 it is concluded that internal conversion of S(1)→S(0) does not require torsional motion to the fully perpendicular state. The S(1) population appears to encounter a sink on the torsional coordinate before the conical intersection is reached. Rate equations cannot model the observed ground-state recovery adequately. Instead the dynamics are best described with a strongly damped oscillatory contribution, which could indicate coherent S(1)-S(0) population transfer. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. CFD Simulation of Heat Transfer and Turbulent Fluid Flow over a Double Forward-Facing Step

    Directory of Open Access Journals (Sweden)

    Hussein Togun

    2013-01-01

    Full Text Available Heat transfer and turbulent water flow over a double forward-facing step were investigated numerically. The finite volume method was used to solve the corresponding continuity, momentum, and energy equations using the K-ε model. Three cases, corresponding to three different step heights, were investigated for Reynolds numbers ranging from 30,000 to 100,000 and temperatures ranging from 313 to 343 K. The bottom of the wall was heated, whereas the top was insulated. The results show that the Nusselt number increased with the Reynolds number and step height. The maximum Nusselt number was observed for case 3, with a Reynolds number of 100,000 and temperature of 343 K, occurring at the second step. The behavior of the Nusselt number was similar for all cases at a given Reynolds number and temperature. A recirculation zone was observed before and after the first and second steps in the contour maps of the velocity field. In addition, the results indicate that the coefficient pressure increased with increasing Reynolds number and step height. ANSYS FLUENT 14 (CFD software was employed to run the simulations.

  6. Proton tunnelling in intermolecular hydrogen bonds

    Energy Technology Data Exchange (ETDEWEB)

    Horsewill, A J [Nottingham Univ. (United Kingdom); Johnson, M R [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France); Trommsdorff, H P [Grenoble-1 Univ., 38 (France)

    1997-04-01

    The wavefunctions of particles extend beyond the classically accessible regions of potential energy-surfaces (PES). A manifestation of this partial delocalization is the quantum-mechanical tunneling effect which enables a particle to escape from a metastable potential-well. Tunnelling is most important for the lightest atoms, so that the determination of its contribution to proton transfer, one of the most fundamental chemical reactions, is an important issue. QENS and NMR techniques have been employed to study the motion of protons in the hydrogen bond of benzoic-acid crystals, a system which has emerged as a particularly suitable model since proton transfer occurs in a near symmetric double-well potential. The influence of quantum tunnelling was revealed and investigated in these experiments. This work provides an experimental benchmark for theoretical descriptions of translational proton-tunnelling. (author). 7 refs.

  7. Size-Induced Segregation in the Stepwise Microhydration of Hydantoin and Its Role in Proton-Induced Charge Transfer

    Science.gov (United States)

    Calvo, Florent; Bacchus-Montabonel, Marie-Christine

    2018-01-01

    Recent photochemistry experiments provided evidence for the formation of hydantoin by irradiation of interstellar ice analogues. The significance of these results and the importance of hydantoin in prebiotic chemistry and polypeptide synthesis motivate the present theoretical investigation, in which we analyzed the effects of stepwise hydration on the electronic and thermodynamical properties of the structure of microhydrated hydantoin using a variety of computational approaches. We generally find microhydration to proceed around the hydantoin heterocycle until 5 water molecules are reached, at which stage hydration becomes segregated with a water cluster forming aside the heterocycle. The reactivity of microhydrated hydantoin caused by an impinging proton was evaluated through charge transfer collision cross sections for microhydrated compounds but also for hydantoin on icy grains modeled using a cluster approach mimicking the true hexagonal ice surface. The effects of hydration on charge transfer efficiency are mostly significant when few water molecules are present, and they progressively weaken and stabilize in larger clusters. On the ice substrate, charge transfer essentially contributes to a global increase in the cross sections.

  8. Neutron pair and proton pair transfer reactions between identical cores in the sulfur region

    International Nuclear Information System (INIS)

    Mermaz, M.C.

    1995-12-01

    Optical model and exact finite range distorted-wave Born approximation analyses were performed on neutron pair exchange between identical cores for 32 S and 34 S nuclei and on proton pair exchange between identical cores for 30 Si and 32 S. The extracted spectroscopic factors were compared with theoretical ones deduced from Hartree-Fock calculations on these pair of nuclei. The enhancement of the experimental cross sections with respect to the theoretical ones strongly suggests evidence for a nuclear Josephson effect. (author). 15 refs., 5 figs., 3 tabs

  9. Compton Scattering Cross Section on the Proton at High Momentum Transfer

    International Nuclear Information System (INIS)

    A. Danagoulian; V.H. Mamyan; M. Roedelbronn; K.A. Aniol; J.R.M. Annand; P.Y. Bertin; L. Bimbot; P. Bosted; J.R. Calarco; A. Camsonne; C.C. Chang; T.-H. Chang; J.-P. Chen; Seonho Choi; E. Chudakov; P. Degtyarenko; C.W. de Jager; A. Deur; D. Dutta; K. Egiyan; H. Gao; F. Garibaldi; O. Gayou; R. Gilman; A. Glamazdin; C. Glashausser; J. Gomez; D.J. Hamilton; J.-O. Hansen; D. Hayes; D.W. Higinbotham; W. Hinton; T. Horn; C. Howell; T. Hunyady; C.E. Hyde-Wright; X. Jiang; M.K. Jones; M. Khandaker; A. Ketikyan; V. Koubarovski; K. Kramer; G. Kumbartzki; G. Laveissiere; J. LeRose; R.A. Lindgren; D.J. Margaziotis; P. Markowitz; K. McCormick; Z.-E. Meziani; R. Michaels; P. Moussiegt; S. Nanda; A.M. Nathan; D.M. Nikolenko; V. Nelyubin; B.E. Norum; K. Paschke; L. Pentchev; C.F. Perdrisat; E. Piasetzky; R. Pomatsalyuk; V.A. Punjabi; I. Rachek; A. Radyushkin; B. Reitz; R. Roche; G. Ron; F. Sabatie; A. Saha; N. Savvinov; A. Shahinyan; Y. Shestakov; S. Sirca; K. Slifer; P. Solvignon; P. Stoler; S. Tajima; V. Sulkosky; L. Todor; B. Vlahovic; L.B. Weinstein; K. Wang; B. Wojtsekhowski; H. Voskanyan; H. Xiang; X. Zheng; L. Zhu

    2007-01-01

    Cross-section values for Compton scattering on the proton were measured at 25 kinematic settings over the range s = 5-11 and -t = 2-7 GeV2 with statistical accuracy of a few percent. The scaling power for the s-dependence of the cross section at fixed center of mass angle was found to be 8.0 +/- 0.2, strongly inconsistent with the prediction of perturbative QCD. The observed cross section values are in fair agreement with the calculations using the handbag mechanism, in which the external photons couple to a single quark

  10. Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals in aqueous solutions; electron transfer and proton-coupled electron transfer mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Matasovic, Brunislav [Division of Physical Chemistry, ' Ruder Boskovic' Institute, Bijenicka c. 54, HR-10000 Zagreb (Croatia); Bonifacic, Marija, E-mail: bonifacic@irb.h [Division of Physical Chemistry, ' Ruder Boskovic' Institute, Bijenicka c. 54, HR-10000 Zagreb (Croatia)

    2011-06-15

    Reductive dehalogenation of 5-bromouracil by aliphatic organic radicals {sup {center_dot}C}O{sub 2}{sup -}, {sup {center_dot}C}H{sub 2}OH, {sup {center_dot}C}H(CH{sub 3})OH, and {sup {center_dot}C}H(CH{sub 3})O{sup -} have been studied in oxygen free aqueous solutions in the presence of organic additives: formate, methanol or ethanol. For radicals production {sup 60}Co {gamma}-radiolysis was employed and the yield of bromide was measured by means of ion chromatography. Both radical anions have reducing potential negative enough to transfer an electron to BrU producing bromide ion and U{sup {center_dot}} radical. High yields of bromide have been measured increasing proportional to the concentration of the corresponding organic additives at a constant dose rate. This is characteristic for a chain process where regeneration of radical ions occurs by H-atom abstraction by U{sup {center_dot}} radical from formate or ethanol. Results with the neutral radicals conformed earlier proposition that the reduction reaction of {alpha}-hydroxyalkyl radicals proceeds by the proton-coupled electron transfer mechanism (). Thus, while both {sup {center_dot}C}H{sub 2}OH and {sup {center_dot}C}H(CH{sub 3})OH did not react with BrU in water/alcohol solutions, addition of bicarbonate and acetate in mmol dm{sup -3} concentrations, pH 7, brought about chain debromination to occur in the case of {sup {center_dot}C}H(CH{sub 3})OH radical as reactant. Under the same conditions phosphate buffer, a base with higher bulk proton affinity, failed to have any influence. The results are taken as additional proofs for the specific complex formation of {alpha}-hydroxyalkyl radicals with suitable bases which enhances radicals' reduction potential in comparison with only water molecules as proton acceptors. Rate constants for the H-atom abstraction from ethanol and formate by U{sup {center_dot}} radicals have been estimated to amount to about {>=}85 and 1200 dm{sup 3} mol{sup -1} s{sup -1

  11. Numerical Analysis of Heat transfer Enhancement in a double pipe heat exchanger with a holed twisted tape

    Directory of Open Access Journals (Sweden)

    Kumar Akarsh

    2018-01-01

    Full Text Available In the present study numerical analysis of enhancement in heat transfer characteristics in a double pipe heat exchanger is studied using a holed twisted tape.The twisted tape with a constant twist ratio is inserted in a double pipe heat exchanger. Holes of diameter 1mm, 3 mm and 5 mm were drilled at regular pitch throughout the length of the tape. Numerical modeling of a double pipe heat exchanger with the holed twisted tape was constructed considering hot fluid flowing in the inner pipe and cold fluid through the annulus.Simulation was done for varied mass flow rates of hot fluid in the turbulent condition keeping the mass flow rate of cold fluid being constant. Thermal properties like Outlet temperatures, Nusselt number, overall heat transfer coefficient, heat transfer rate and pressure drop were determined for all the cases. Results indicated that normaltwisted tape without holes performed better than the bare tube. In the tested range of mass flow rates the average Nusselt number and heat transfer rate were increased by 85% and 34% respectively. Performance of Twisted tape with holes was slightly reduced than the normal twisted tape and it deteriorated further for higher values hole diameter. Pressure drop was found to be higher for the holed twisted tape than the normal tape.

  12. Coupled quantum treatment of vibrationally inelastic and vibronic charge transfer in proton-O2 collisions

    International Nuclear Information System (INIS)

    Gianturco, F.A.; Palma, A.; Semprini, E.; Stefani, F.; Baer, M.

    1990-01-01

    A three-dimensional quantum-mechanical study of vibrational, state-resolved differential cross sections (DCS) for the direct inelastic and for the charge-transfer scattering channels has been carried out for the H + +O 2 system. The collision energy considered was E c.m. =23.0 eV, which is the same as that examined by Noll and Toennies in their experiments [J. Chem. Phys. 85, 3313 (1986)]. The scattering treatment employed was the charge-transfer infinite-order sudden approximation (CT IOSA) with the vibrational states correctly expanded over the relevant adiabatic basis for each of the two electronic channels. The state-to-state DCS are found to follow closely the behavior of the experimental quantities, both in the inelastic and the charge-transfer channels. Moreover, a careful comparison between the measured relative probabilities and computed values allows us to test in minute detail the efficiency of the scattering model and the reliability of the potential-energy surfaces employed. It is found that vibrational energy transfer is overestimated in the vibrational inelastic channels while in the charge-transfer inelastic channels the same energy transfer is slightly underestimated by the calculations. The total flux distribution, however, is found to be in very good accord with experiments. Angular distributions are also well reproduced both by the DCS and by the average energy-transfer values. The study of some of the CT IOSA quantities also allows us to establish clearly the importance of nonadiabatic transitions in enhancing vibrational inelasticity in the present system

  13. Observation of double $J/\\psi$ production in proton-proton collisions at a centre-of-mass energy of $\\sqrt{s}$ = 7 TeV

    CERN Document Server

    The LHCb Collaboration

    2011-01-01

    The production of $J/\\psi J/\\psi$~pairs in proton-proton collisions at a centre-of-mass energy of $\\sqrt{\\mathrm{s}}=7~\\mathrm{TeV}$ has been observed with the LHCb detector with an integrated luminosity of $35.2~\\mathrm{pb}^{-1}$. The production cross section for $J/\\psi J/\\psi$~pairs with both $J/\\psi$ in the rapidity range $2

  14. Study of the proton structure by measurements of polarization transfers in real Compton scattering at J Lab

    International Nuclear Information System (INIS)

    Fanelli, C.; Salme, G.; Cisbani, E.; Hamilton, D.; Wojtsekhowski, B.

    2014-01-01

    A preliminary analysis of polarization-transfer data at large scattering angle (70 degrees), obtained in an experiment of real Compton scattering on proton, performed in Hall-C of Jefferson Lab, is presented. It is also discussed the relevance of this kind of experiments for shedding light on the non-perturbative structure of the proton, at low energy, and on the transition from the non-perturbative regime to the perturbative one, that occurs at high energy. Moreover, the possibility to extract Compton form factors and the Generalized Parton Distributions (GPD), one of the most promising theoretical tool to determine the total angular momentum contribution of quarks and gluons to nucleon spin, is emphasized. The preliminary results appear consistent with GPD's based and Regge predictions. This is not sufficient yet to exclude pQCD COZ (Chernyak-Oglobin-Zhitnistsky) model, but it is another preliminary indication that the handbag approach seems to be the dominant mechanism at the energy of the experiment

  15. Investigation of the double exponential in the current-voltage characteristics of silicon solar cells. [proton irradiation effects on ATS 1 cells

    Science.gov (United States)

    Wolf, M.; Noel, G. T.; Stirn, R. J.

    1977-01-01

    Difficulties in relating observed current-voltage characteristics of individual silicon solar cells to their physical and material parameters were underscored by the unexpected large changes in the current-voltage characteristics telemetered back from solar cells on the ATS-1 spacecraft during their first year in synchronous orbit. Depletion region recombination was studied in cells exhibiting a clear double-exponential dark characteristic by subjecting the cells to proton irradiation. A significant change in the saturation current, an effect included in the Sah, Noyce, Shockley formulation of diode current resulting from recombination in the depletion region, was caused by the introduction of shallow levels in the depletion region by the proton irradiation. This saturation current is not attributable only to diffusion current from outside the depletion region and only its temperature dependence can clarify its origin. The current associated with the introduction of deep-lying levels did not change significantly in these experiments.

  16. The H2 + + He proton transfer reaction: quantum reactive differential cross sections to be linked with future velocity mapping experiments

    Science.gov (United States)

    Hernández Vera, Mario; Wester, Roland; Gianturco, Francesco Antonio

    2018-01-01

    We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ion {{{H}}}2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent aberrations of the velocity mapping in order to explore the feasibility of direct comparisons between theory and future experiments planned in our laboratory. The asymptotic angular distributions of the fragments in a 3D velocity space is determined from the quantum state-to-state differential reactive cross sections and reaction probabilities which are computed by using the time-independent coupled channel hyperspherical coordinate method. The calculations employ an earlier ab initio potential energy surface computed at the FCI/cc-pVQZ level of theory. The present simulations indicate that the planned experiments would be selective enough to differentiate between product distributions resulting from different initial internal states of the reactants.

  17. Proton-transfer compounds of 8-hydroxy-7-iodoquinoline-5-sulfonic acid (ferron) with 4-chloroaniline and 4-bromoaniline.

    Science.gov (United States)

    Smith, Graham; Wermuth, Urs D; Healy, Peter C

    2007-07-01

    The crystal structures of the proton-transfer compounds of ferron (8-hydroxy-7-iodoquinoline-5-sulfonic acid) with 4-chloroaniline and 4-bromoaniline, namely 4-chloroanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate, C(6)H(7)ClN(+) x C(9)H(5)INO(4)S(-) x H(2)O, and 4-bromoanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate, C(6)H(7)BrN(+) x C(9)H(5)INO(4)S(-) x H(2)O, have been determined. The compounds are isomorphous and comprise sheets of hydrogen-bonded cations, anions and water molecules which are extended into a three-dimensional framework structure through centrosymmetric R(2)(2)(10) O-H...N hydrogen-bonded ferron dimer interactions.

  18. Structural, thermal, morphological and biological studies of proton-transfer complexes formed from 4-aminoantipyrine with quinol and picric acid

    Science.gov (United States)

    Adam, Abdel Majid A.

    2013-03-01

    4-Aminoantipyrine (4AAP) is widely used in the pharmaceutical industry, biochemical experiments and environmental monitoring. However, residual amounts of 4AAP in the environment may pose a threat to human health. To provide basic data that can be used to extract or eliminate 4AAP from the environment, the proton-transfer complexes of 4AAP with quinol (QL) and picric acid (PA) were synthesized and spectroscopically investigated. The interactions afforded two new proton-transfer salts named 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium-4-hydroxyphenolate and 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium-2,4,6-trinitrophenolate for QL and PA, respectively, via a 1:1 stoichiometry. Elemental analysis (CHN), electronic absorption, spectrophotometric titration, IR, Raman, 1H NMR and X-ray diffraction were used to characterize the new products. The thermal stability of the synthesized CT complexes was investigated using thermogravimetric (TG) analyses, and the morphology and particle size of these complexes were obtained from scanning electron microscopy (SEM). It was found that PA and 4AAP immediately formed a yellow precipitate with a remarkable sponge-like morphology and good thermal stability up to 180 °C. Finally, the biological activities of the newly synthesized CT complexes were tested for their antibacterial and antifungal activities. The results indicated that the [(4AAP)(QL)] complex exhibited strong antimicrobial activities against various bacterial and fungal strains compared with standard drugs.

  19. Experimental study of heat transfer enhancement due to the surface vibrations in a flexible double pipe heat exchanger

    Science.gov (United States)

    Hosseinian, A.; Meghdadi Isfahani, A. H.

    2018-04-01

    In this study, the heat transfer enhancement due to the surface vibration for a double pipe heat exchanger, made of PVDF, is investigated. In order to create forced vibrations (3-9 m/s2, 100 Hz) on the outer surface of the heat exchanger electro-dynamic vibrators are used. Experiments were performed at inner Reynolds numbers ranging from 2533 to 9960. The effects of volume flow rate and temperature on heat transfer performance are evaluated. Results demonstrated that heat transfer coefficient increases by increasing vibration level and mass flow rate. The most increase in heat transfer coefficient is 97% which is obtained for the highest vibration level (9 m/s2) in the experiment range.

  20. Functional outcome and quality of life after traumatic total brachial plexus injury treated by nerve transfer or single/double free muscle transfers: a comparative study.

    Science.gov (United States)

    Satbhai, N G; Doi, K; Hattori, Y; Sakamoto, S

    2016-02-01

    Between 2002 and 2011, 81 patients with a traumatic total brachial plexus injury underwent reconstruction by double free muscle transfer (DFMT, 47 cases), single muscle transfer (SMT, 16 cases) or nerve transfers (NT, 18 cases). They were evaluated for functional outcome and quality of life (QoL) using the Disability of Arm, Shoulder and Hand questionnaire, both pre- and post-operatively. The three groups were compared and followed-up for at least 24 months. The mean shoulder abduction and flexion were comparable in all groups, but external rotation was significantly better in the DFMT group as were range and quantitative power of elbow flexion. Patients who had undergone DFMT had reasonable total active finger movement and hook grip strength. All groups showed improvement in function at a level greater than a minimum clinically important difference. The DFMT group showed the greatest improvement. Patients in the DFMT group had a better functional outcome and QoL recovery than those in the NT and SMT groups. Double free muscle transfer procedure is capable of restoring maximum function in patients of total brachial plexus palsy. ©2016 The British Editorial Society of Bone & Joint Surgery.

  1. Near-infrared optical properties of Yb3+-doped silicate glass waveguides prepared by double-energy proton implantation

    Science.gov (United States)

    Shen, Xiao-Liang; Zhu, Qi-Feng; Zheng, Rui-Lin; Lv, Peng; Guo, Hai-Tao; Liu, Chun-Xiao

    2018-03-01

    We report on the preparation and properties of an optical planar waveguide structure operating at 1539 nm in the Yb3+-doped silicate glass. The waveguide was formed by using (470 + 500) keV proton implantation at fluences of (1.0 + 2.0) × 1016 ions/cm2. The waveguiding characteristics including the guided-mode spectrum and the near-field image were investigated by the m-line technique and the finite-difference beam propagation method. The energy distribution for implanted protons and the refractive index profile for the proton-implanted waveguide were simulated by the stopping and range of ions in matter and the reflectivity calculation method. The proton-implanted Yb3+-doped silicate glass waveguide is a candidate for optoelectronic elements in the near-infrared region.

  2. Longitudinal double-spin asymmetry and cross section for inclusive jet production in polarized proton collisions at square root of s = 200 GeV.

    Science.gov (United States)

    Abelev, B I; Aggarwal, M M; Ahammed, Z; Amonett, J; Anderson, B D; Anderson, M; Arkhipkin, D; Averichev, G S; Bai, Y; Balewski, J; Barannikova, O; Barnby, L S; Baudot, J; Bekele, S; Belaga, V V; Bellingeri-Laurikainen, A; Bellwied, R; Benedosso, F; Bhardwaj, S; Bhasin, A; Bhati, A K; Bichsel, H; Bielcik, J; Bielcikova, J; Bland, L C; Blyth, S-L; Bonner, B E; Botje, M; Bouchet, J; Brandin, A V; Bravar, A; Burton, T P; Bystersky, M; Cadman, R V; Cai, X Z; Caines, H; Sánchez, M Calderón de la Barca; Castillo, J; Catu, O; Cebra, D; Chajecki, Z; Chaloupka, P; Chattopadhyay, S; Chen, H F; Chen, J H; Cheng, J; Cherney, M; Chikanian, A; Christie, W; Coffin, J P; Cormier, T M; Cosentino, M R; Cramer, J G; Crawford, H J; Das, D; Das, S; Dash, S; Daugherity, M; de Moura, M M; Dedovich, T G; Dephillips, M; Derevschikov, A A; Didenko, L; Dietel, T; Djawotho, P; Dogra, S M; Dong, W J; Dong, X; Draper, J E; Du, F; Dunin, V B; Dunlop, J C; Mazumdar, M R Dutta; Eckardt, V; Edwards, W R; Efimov, L G; Emelianov, V; Engelage, J; Eppley, G; Erazmus, B; Estienne, M; Fachini, P; Fatemi, R; Fedorisin, J; Filip, P; Finch, E; Fine, V; Fisyak, Y; Fu, J; Gagliardi, C A; Gaillard, L; Ganti, M S; Ghazikhanian, V; Ghosh, P; Gonzalez, J E; Gorbunov, Y G; Gos, H; Grebenyuk, O; Grosnick, D; Guertin, S M; Guimaraes, K S F F; Gupta, N; Gutierrez, T D; Haag, B; Hallman, T J; Hamed, A; Harris, J W; He, W; Heinz, M; Henry, T W; Hepplemann, S; Hippolyte, B; Hirsch, A; Hjort, E; Hoffman, A M; Hoffmann, G W; Horner, M J; Huang, H Z; Huang, S L; Hughes, E W; Humanic, T J; Igo, G; Jacobs, P; Jacobs, W W; Jakl, P; Jia, F; Jiang, H; Jones, P G; Judd, E G; Kabana, S; Kang, K; Kapitan, J; Kaplan, M; Keane, D; Kechechyan, A; Khodyrev, V Yu; Kim, B C; Kiryluk, J; Kisiel, A; Kislov, E M; Klein, S R; Kocoloski, A; Koetke, D D; Kollegger, T; Kopytine, M; Kotchenda, L; Kouchpil, V; Kowalik, K L; Kramer, M; Kravtsov, P; Kravtsov, V I; Krueger, K; Kuhn, C; Kulikov, A I; Kumar, A; Kuznetsov, A A; Lamont, M A C; Landgraf, J M; Lange, S; LaPointe, S; Laue, F; Lauret, J; Lebedev, A; Lednicky, R; Lee, C-H; Lehocka, S; LeVine, M J; Li, C; Li, Q; Li, Y; Lin, G; Lin, X; Lindenbaum, S J; Lisa, M A; Liu, F; Liu, H; Liu, J; Liu, L; Liu, Z; Ljubicic, T; Llope, W J; Long, H; Longacre, R S; Love, W A; Lu, Y; Ludlam, T; Lynn, D; Ma, G L; Ma, J G; Ma, Y G; Magestro, D; Mahapatra, D P; Majka, R; Mangotra, L K; Manweiler, R; Margetis, S; Markert, C; Martin, L; Matis, H S; Matulenko, Yu A; McClain, C J; McShane, T S; Melnick, Yu; Meschanin, A; Millane, J; Miller, M L; Minaev, N G; Mioduszewski, S; Mironov, C; Mischke, A; Mishra, D K; Mitchell, J; Mohanty, B; Molnar, L; Moore, C F; Morozov, D A; Munhoz, M G; Nandi, B K; Nattrass, C; Nayak, T K; Nelson, J M; Netrakanti, P K; Nogach, L V; Nurushev, S B; Odyniec, G; Ogawa, A; Okorokov, V; Oldenburg, M; Olson, D; Pachr, M; Pal, S K; Panebratsev, Y; Panitkin, S Y; Pavlinov, A I; Pawlak, T; Peitzmann, T; Perevoztchikov, V; Perkins, C; Peryt, W; Phatak, S C; Picha, R; Planinic, M; Pluta, J; Poljak, N; Porile, N; Porter, J; Poskanzer, A M; Potekhin, M; Potrebenikova, E; Potukuchi, B V K S; Prindle, D; Pruneau, C; Putschke, J; Rakness, G; Raniwala, R; Raniwala, S; Ray, R L; Razin, S V; Reinnarth, J; Relyea, D; Ridiger, A; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Rose, A; Roy, C; Ruan, L; Russcher, M J; Sahoo, R; Sakuma, T; Salur, S; Sandweiss, J; Sarsour, M; Sazhin, P S; Schambach, J; Scharenberg, R P; Schmitz, N; Seger, J; Selyuzhenkov, I; Seyboth, P; Shabetai, A; Shahaliev, E; Shao, M; Sharma, M; Shen, W Q; Shimanskiy, S S; Sichtermann, E P; Simon, F; Singaraju, R N; Smirnov, N; Snellings, R; Sood, G; Sorensen, P; Sowinski, J; Speltz, J; Spinka, H M; Srivastava, B; Stadnik, A; Stanislaus, T D S; Stock, R; Stolpovsky, A; Strikhanov, M; Stringfellow, B; Suaide, A A P; Sugarbaker, E; Sumbera, M; Sun, Z; Surrow, B; Swanger, M; Symons, T J M; Szanto de Toledo, A; Tai, A; Takahashi, J; Tang, A H; Tarnowsky, T; Thein, D; Thomas, J H; Timmins, A R; Timoshenko, S; Tokarev, M; Trainor, T A; Trentalange, S; Tribble, R E; Tsai, O D; Ulery, J; Ullrich, T; Underwood, D G; Buren, G Van; van der Kolk, N; van Leeuwen, M; Molen, A M Vander; Varma, R; Vasilevski, I M; Vasiliev, A N; Vernet, R; Vigdor, S E; Viyogi, Y P; Vokal, S; Voloshin, S A; Waggoner, W T; Wang, F; Wang, G; Wang, J S; Wang, X L; Wang, Y; Watson, J W; Webb, J C; Westfall, G D; Wetzler, A; Whitten, C; Wieman, H; Wissink, S W; Witt, R; Wood, J; Wu, J; Xu, N; Xu, Q H; Xu, Z; Yepes, P; Yoo, I-K; Yurevich, V I; Zhan, W; Zhang, H; Zhang, W M; Zhang, Y; Zhang, Z P; Zhao, Y; Zhong, C; Zoulkarneev, R; Zoulkarneeva, Y; Zubarev, A N; Zuo, J X

    2006-12-22

    We report a measurement of the longitudinal double-spin asymmetry A(LL) and the differential cross section for inclusive midrapidity jet production in polarized proton collisions at square root of s = 200 GeV. The cross section data cover transverse momenta 5 < pT < 50 GeV/c and agree with next-to-leading order perturbative QCD evaluations. The A(LL) data cover 5 < pT < 17 GeV/c and disfavor at 98% C.L. maximal positive gluon polarization in the polarized nucleon.

  3. Eddy covariance emission and deposition flux measurements using proton transfer reaction – time of flight – mass spectrometry (PTR-TOF-MS): comparison with PTR-MS measured vertical gradients and fluxes

    NARCIS (Netherlands)

    Park, J.H.; Goldstein, A.H.; Timkovsky, J|info:eu-repo/dai/nl/330541676; Fares, S.; Weber, R.; Karlik, J.; Holzinger, R.|info:eu-repo/dai/nl/337989338

    2013-01-01

    During summer 2010, a proton transfer reaction – time of flight – mass spectrometer (PTR-TOF-MS) and a quadrupole proton transfer reaction mass spectrometer (PTR-MS) were deployed simultaneously for one month in an orange orchard in the Central Valley of California to collect continuous data

  4. Molecular simulations in electrochemistry : Electron and proton transfer reactions mediated by flavins in different molecular environments

    NARCIS (Netherlands)

    Kılıç, M.

    2014-01-01

    The aim of this thesis is to address specific questions about the role of solvent reorganization on electron transfer in different environments and about the calculation of acidity constant, as well. Particularly, we focus on molecular simulation of flavin in water and different protein (BLUF and

  5. Preparation of catalyst coated membrane by modified decal transfer method for proton exchange membrane fuel cell

    Science.gov (United States)

    Indriyati; Irmawati, Y.; Prihandoko, B.

    2017-07-01

    A new catalyst coated membrane (CCM) was prepared by modified decal transfer method. A structure of ionomer/catalyst/carbon/substrate was used to facilitate the transfer of catalyst layer from decal substrate to the membrane at quite low hot-pressing temperature (120 °C) for 8 min. Several decal substrates were tested to select a proper substrate, namely PTFE cloth, PTFE film, aluminium foil, and OHP transparent sheet. The transfer degree of catalyst layer was estimated. Elemental analysis and SEM-mapping were performed to evaluate the residue, whereas contact angle measurement was conducted to characterize the hydrophobicity of decal substrates. The results showed that PTFE cloth and PFTE film transferred approximately 90% of catalyst layer onto the membrane, while the other two substrates were around 70%. Furthermore, the elemental analysis of the residue on the substrate revealed that it was mainly composed of carbon and fluorine for PTFE cloth and PTFE film. This result supports other findings that PTFE cloth and PTFE film are suitable as decal substrate at low temperature hot pressing for fabricating CCM.

  6. Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires

    Czech Academy of Sciences Publication Activity Database

    Szabla, Rafal; Gora, R.W.; Janicki, M.; Šponer, Jiří

    2016-01-01

    Roč. 195, č. 2016 (2016), s. 237-251 E-ISSN 1364-5498 R&D Projects: GA ČR(CZ) GA14-12010S Institutional support: RVO:68081707 Keywords : excited-state deactivation * induced charge-transfer Subject RIV: BO - Biophysics

  7. New results on kaon-proton elastic scattering at large momentum transfers

    International Nuclear Information System (INIS)

    Asa'd, Z.; Coupland, M.; Davis, D.G.; Duff, B.G.; Fearnley, T.; Heymann, F.F.; Imrie, D.C.; Lowndes, R.; Lush, G.J.; Phillips, M.; Baglin, C.; Guillaud, J.P.; Poulet, M.; Yvert, M.; Hansen, J.D.; Myrheim, J.; Brobakken, K.; Buran, T.; Buzzo, A.; Ferroni, S.; Gracco, V.; Helgaker, P.; Kirsebom, K.; Santroni, A.; Skjevling, G.; Soerensen, S.O.

    1983-01-01

    Measurements of the K - p and K 8 p elastic differential cross sections at 20 and 50 GeV/c, respectively, have been made in the momentum transfer range 0.7< vertical stroketvertical stroke<8.0 GeV/c. (orig.)

  8. Characterisation of the volatile profiles of infant formulas by proton transfer reaction-mass spectrometry and gas chromatography-mass spectrometry

    NARCIS (Netherlands)

    Ruth, van S.M.; Floris, V.; Fayoux, S.

    2006-01-01

    The volatile profiles of 13 infant formulas were evaluated by proton transfer reaction-mass spectrometry (PTR-MS) and gas chromatography¿mass spectrometry (GC¿MS). The infant formulas varied in brand (Aptamil, Cow & Gate, SMA), type (for different infant target groups) and physical form

  9. On the pH dependence of electrochemical proton transfer barriers

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Chan, Karen; Skulason, Egill

    2016-01-01

    The pH dependence of rate of the hydrogen evolution/oxidation reaction HER/HOR is investigated. Based on thermodynamic considerations, a possible explanation to the low exchange current for hydrogen reactions in alkaline is put forward. We propose this effect to be a consequence of the change...... environment in the double layer region. The entropic barrier can be rate determining only when the surface catalysis is fast. Therefore the effect of pH is most pronounced on good catalysts and for fast reactions. This entropic barrier is also in a good agreement with the unusually low prefactor measured...

  10. Intramolecular kinetic isotope effect in gas-phase proton-transfer reactions

    International Nuclear Information System (INIS)

    Wellman, K.M.; Victoriano, M.E.; Isolani, P.C.; Riveros, J.M.

    1979-01-01

    The k/sub H//k/sub D/ isotope effects were determined by ICR for the reaction of substituted toluenes with several alkoxides. The results showed a definite trend for k/sub H//k/sub D/ starting as a normal isotope effect for appreciably exothermic reaction (> 3 kcal mol -1 ) and proceeding smoothly toward an inverse isotope effect as the reaction approached thermoneutrality or becomes endothermic. These observations were explained by a reaction which involved a double minima potential with a central energy barrier

  11. The overall heat transfer characteristics of a double pipe heat exchanger: comparison of experimental data with predictions of standard correlations

    International Nuclear Information System (INIS)

    Mehrabian, M. A.; Mansouri, S. H.; Sheikhzadeh, G. A.

    2002-01-01

    The single-phase flow and thermal performance of a double pipe heat exchanger are examined by experimental methods. The working fluid is water at atmospheric pressure. Temperature measurements at the inlet and outlet of the two streams and also at an intermediate point half way between the inlet and outlet is made, using copper-constantan thermocouple wires. Mass flow rates for each stream are also measured using calibrated ratemeters. Heat is supplied to the inner tube stream by an immersion heater. The overall heat transfer coefficients are inferred from the measured data. The heat transfer coefficient of the inner tube flow (circular cross section) is calculated using the standard correlations. The heat transfer coefficient of the outer tube flow (annular cross section) is then deduced.Higher heat transfer coefficients are reported in the laminar flow regime in comparison to the predictions of standard correlations for straight and smooth tubes. The reasons for this discrepancy are identified and discussed. Experimental errors in measuring temperatures and mass flow rates are studied and their effects on the heat transfer coefficients are estimated. Experimental results for the range of operating conditions used in this work show that the outer tube side heat transfer coefficients are smaller than the inner side heat transfer coefficients by a factor of almost 1.5 and 3.4 in counter flow and parallel flow arrangements, respectively. The agreement with predictions is very good for the counter flow arrangement, but not very good for the parallel flow arrangement

  12. GAKER-KIRA, Energy Transfer of Protons in H2O or Polyethylene and Deuterons in D2O

    International Nuclear Information System (INIS)

    Stammler, R.J.J.

    1965-01-01

    1 - Nature of physical problem solved: Evaluation of the energy transfer matrix and its first, second and third Legendre components for protons bound in water or polyethylene, and for deuterons bound in heavy water. Further output, the isotropic scattering matrix with diagonal elements corrected for first order anisotropy, scattering and transport cross sections, nth moment of energy transfer mn(e) (n=1,2,3), and Maxwellian averages of these moments, of the transport mean free path and of the scattering cross sections. 2 - Method of solution: For down-scattering the elements of the matrix are calculated directly from the analytical formulae (BNL 5826, p 69 FF (1961)). For scattering in the same speed (energy) group, a linear average is taken of four terms, scattering from the typical speed point of that group to four equidistant points in that same interval. Up-scattering elements are computed from detailed balance. The Bessel functions that appear are calculated following an algorithm due to Stegun and Abramowitz (see references). The anisotropic version of GAKER, which is due to Koppel and Young (see references) is also included in GAKER-KIRA, and the integration over the orientation angles is done by a 5-points Gauss quadrature. 3 - Restrictions on the complexity of the problem: A maximum number of 55 speed groups is permitted

  13. Encapsulation of 3-hydroxyflavone and fisetin in β-cyclodextrins: Excited state proton transfer fluorescence and molecular mechanics studies

    Science.gov (United States)

    Banerjee, Anwesha; Sengupta, Pradeep K.

    2006-06-01

    Excited-state intramolecular proton-transfer (ESIPT) and dual emission properties (emission profile, anisotropy and decay kinetics) of 3-hydroxyflavone (a synthetic, model flavonol) and fisetin (3,7,3',4'-OH-flavone, a therapeutically active plant flavonol) have been exploited to study their encapsulation in nano-cavities comprising of natural and chemically modified β-cyclodextrins. In the presence of β-CDs, both the flavonols show significantly enhanced relative yields (along with changes in other emission parameters) of the tautomer emission. In addition, for fisetin, large blue shifts are observed for the normal emission (which has significant charge transfer character). From these we infer that the flavonols are encaged in predominantly hydrophobic micro-environments, where external hydrogen bonding perturbations (interfering with the intrinsic ESIPT), and dipolar relaxation effects, are minimized. This is further explained from results of molecular mechanics calculations which indicate selectivity in orientation of the encapsulated flavonols. Moreover, chemical modification of the β-CDs is found to profoundly influence the binding affinities of the guest flavonols.

  14. Dual fluorescence of excited state intra-molecular proton transfer of HBFO: mechanistic understanding, substituent and solvent effects.

    Science.gov (United States)

    Yang, Wenjing; Chen, Xuebo

    2014-03-07

    A combined approach of the multiconfigurational perturbation theory with the Rice-Ramsperger-Kassel-Marcus methodology has been employed to calculate the minimum potential energy profiles and the rates of excited state intra-molecular proton transfer (ESIPT) for the WOLED material molecule of HBFO and its four meta- or para-substituted compounds in gas phase, acetonitrile and cyclohexane solvents. The kinetic control for these reactions is quantitatively determined and extensively studied on the basis of the accurate potential energy surfaces when the thermodynamic factor associated with the free energy change becomes negligible in the case of the existence of a significant barrier in the ESIPT process. These computational efforts contribute to a deep understanding of the ESIPT mechanism, dual emission characteristics, kinetic controlling factor, substituent and solvent effects for these material molecules. The white light emission is generated by the establishment of dynamic equilibrium between enol and keto forms in the charge transfer excited SCT((1)ππ*) state. The performance of white light emission is quantitatively demonstrated to be mainly sensitive to the molecular tailoring approach of the electronic properties of meta- or para- substituents by the modulation of the forward/backward ESIPT rate ratio. The quality of white light emission is slightly tunable through its surrounding solvent environment. These computational results will provide a useful strategy for the molecular design of OLED and WOLED materials.

  15. Electron and Oxygen Atom Transfer Chemistry of Co(II) in a Proton Responsive, Redox Active Ligand Environment.

    Science.gov (United States)

    Cook, Brian J; Pink, Maren; Pal, Kuntal; Caulton, Kenneth G

    2018-05-21

    The bis-pyrazolato pyridine complex LCo(PEt 3 ) 2 serves as a masked form of three-coordinate Co II and shows diverse reactivity in its reaction with several potential outer sphere oxidants and oxygen atom transfer reagents. N-Methylmorpholine N-oxide (NMO) oxidizes coordinated PEt 3 from LCo(PEt 3 ) 2 , but the final cobalt product is still divalent cobalt, in LCo(NMO) 2 . The thermodynamics of a variety of oxygen atom transfer reagents, including NMO, are calculated by density functional theory, to rank their oxidizing power. Oxidation of LCo(PEt 3 ) 2 with AgOTf in the presence of LiCl as a trapping nucleophile forms the unusual aggregate [LCo(PEt 3 ) 2 Cl(LiOTf) 2 ] 2 held together by Li + binding to very nucleophilic chloride on Co(III) and triflate binding to those Li + . In contrast, Cp 2 Fe + effects oxidation to trivalent cobalt, to form (HL)Co(PEt 3 ) 2 Cl + ; proton and the chloride originate from solvent in a rare example of CH 2 Cl 2 dehydrochlorination. An unexpected noncomplementary redox reaction is reported involving attack by 2e reductant PEt 3 nucleophile on carbon of the 1e oxidant radical Cp 2 Fe + , forming a P-C bond and H + ; this reaction competes in the reaction of LCo(PEt 3 ) 2 with Cp 2 Fe + .

  16. Fractal structure of hadrons in processes with polarized protons at SPD NICA (proposal for experiment)

    International Nuclear Information System (INIS)

    Tokarev, M.V.; Aparin, A.A.; Zborovsky, I.

    2014-01-01

    The concept of z-scaling previously developed for analysis of inclusive reactions in proton-proton collisions is applied for description of processes with polarized protons at the planned Spin Physics Detector NICA in Dubna. A hypothesis of self-similarity and fractality of the proton spin structure is discussed. The possibilities to extract information on spin-dependent fractal dimensions of hadrons and fragmentation process from asymmetries and coefficients of polarization transfer are justified. The double longitudinal spin asymmetry A LL of π 0 -meson production and the coefficient of the polarization transfer D LL of Λ hyperon production in proton-proton collisions measured at RHIC are analyzed in the framework of z-scaling. The spin-dependent fractal dimensions of proton and fragmentation process with polarized Λ hyperon are estimated. A study of the spin-dependent constituent energy loss as a function of transverse momentum of the inclusive hadron and collision energy is suggested.

  17. Gamow-Teller transitions and neutron-proton-pair transfer reactions

    Science.gov (United States)

    Van Isacker, P.; Macchiavelli, A. O.

    2018-05-01

    We propose a schematic model of nucleons moving in spin-orbit partner levels, j = l ± 1/2, to explain Gamow-Teller and two-nucleon transfer data in N = Z nuclei above 40Ca. Use of the LS coupling scheme provides a more transparent approach to interpret the structure and reaction data. We apply the model to the analysis of charge-exchange, 42Ca(3He,t)42Sc, and np-transfer, 40Ca(3He,p)42Sc, reactions data to define the elementary modes of excitation in terms of both isovector and isoscalar pairs, whose properties can be determined by adjusting the parameters of the model (spin-orbit splitting, isovector pairing strength and quadrupole matrix element) to the available data. The overall agreement with experiment suggests that the approach captures the main physics ingredients and provides the basis for a boson approximation that can be extended to heavier nuclei. Our analysis also reveals that the SU(4)-symmetry limit is not realized in 42Sc.

  18. Effect of Twisted-Tape Turbulators and Nanofluid on Heat Transfer in a Double Pipe Heat Exchanger

    Directory of Open Access Journals (Sweden)

    Heydar Maddah

    2014-01-01

    Full Text Available Heat transfer and overall heat transfer in a double pipe heat exchanger fitted with twisted-tape elements and titanium dioxide nanofluid were studied experimentally. The inner and outer diameters of the inner tube were 8 and 16 mm, respectively, and cold and hot water were used as working fluids in shell side and tube side. The twisted tapes were made from aluminum sheet with tape thickness (d of 1 mm, width (W of 5 mm, and length of 120 cm. Titanium dioxide nanoparticles with a diameter of 30 nm and a volume concentration of 0.01% (v/v were prepared. The effects of temperature, mass flow rate, and concentration of nanoparticles on the overall heat transfer coefficient, heat transfer changes in the turbulent flow regime Re≥2300, and counter current flow were investigated. When using twisted tape and nanofluid, heat transfer coefficient was about 10 to 25 percent higher than when they were not used. It was also observed that the heat transfer coefficient increases with operating temperature and mass flow rate. The experimental results also showed that 0.01% TiO2/water nanofluid with twisted tape has slightly higher friction factor and pressure drop when compared to 0.01% TiO2/water nanofluid without twisted tape. The empirical correlations proposed for friction factor are in good agreement with the experimental data.

  19. In Situ Solid-State Reactions Monitored by X-ray Absorption Spectroscopy: Temperature-Induced Proton Transfer Leads to Chemical Shifts.

    Science.gov (United States)

    Stevens, Joanna S; Walczak, Monika; Jaye, Cherno; Fischer, Daniel A

    2016-10-24

    The dramatic colour and phase alteration with the solid-state, temperature-dependent reaction between squaric acid and 4,4'-bipyridine has been probed in situ with X-ray absorption spectroscopy. The electronic and chemical sensitivity to the local atomic environment through chemical shifts in the near-edge X-ray absorption fine structure (NEXAFS) revealed proton transfer from the acid to the bipyridine base through the change in nitrogen protonation state in the high-temperature form. Direct detection of proton transfer coupled with structural analysis elucidates the nature of the solid-state process, with intermolecular proton transfer occurring along an acid-base chain followed by a domino effect to the subsequent acid-base chains, leading to the rapid migration along the length of the crystal. NEXAFS thereby conveys the ability to monitor the nature of solid-state chemical reactions in situ, without the need for a priori information or long-range order. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Experimental measurement of the interfacial heat transfer coefficients of subcooled flow boiling using micro-thermocouple and double directional images

    International Nuclear Information System (INIS)

    Seong-Jin Kim; Goon-Cherl Park

    2005-01-01

    Full text of publication follows: Models or correlations for phase interface are needed to analyze the multi-phase flow. Interfacial heat transfer coefficients are important to constitute energy equation of multi-phase flow, specially. In subcooled boiling flow, bubble condensation at the bubble-liquid interface is a major mechanism of heat transfer within bulk subcooled liquid. Bubble collapse rates and temperatures of each phase are needed to determine the interfacial heat transfer coefficient for bubble condensation. Bubble collapse rates were calculated through image processing in single direction, generally. And in case of liquid bulk temperature, which has been obtained by general temperature sensor such as thermocouple, was used. However, multi-directional images are needed to analyze images due to limitations of single directional image processing. Also, temperature sensor, which has a fast response time, must be used to obtain more accurate interfacial heat transfer coefficient. Low pressure subcooled water flow experiments using micro-thermocouple and double directional image processing with mirrors were conducted to investigate bubble condensation phenomena and to modify interfacial heat transfer correlation. Experiments were performed in a vertical subcooled boiling flow of a rectangular channel. Bubble condensing traces with respect to time were recorded by high speed camera in double direction and bubble collapse rates were calculated by processing recorded digital images. Temperatures were measured by micro-thermocouple, which is a K-type with a 12.7 μm diameter. The liquid temperature was estimated by the developed algorithm to discriminate phases and find each phase temperature in the measured temperature including both liquid and bubble temperature. The interfacial heat transfer coefficient for bubble condensation was calculated from the bubble collapse rates and the estimated liquid temperature, and its correlation was modified. The modified

  1. Double-parton scattering effects in D0B+ and B+B+ meson-meson pair production in proton-proton collisions at the LHC

    Science.gov (United States)

    Maciuła, Rafał; Szczurek, Antoni

    2018-05-01

    We extend our previous studies of double-parton scattering (DPS) to simultaneous production of c c ¯ and b b ¯ and production of two pairs of b b ¯. The calculation is performed within a factorized ansatz. Each parton scattering is calculated within the kT-factorization approach. The hadronization is done with the help of fragmentation functions. Production of D mesons in our framework was tested in our previous works. Here, we present our predictions for B mesons. A good agreement is achieved with the LHCb data. We present our results for c c ¯b b ¯ and b b ¯b b ¯ final states. For completeness, we compare results for double- and single-parton scattering (SPS). As for the c c ¯c c ¯ final state, the DPS dominates over the SPS, especially for small transverse momenta. We present several distributions and integrated cross sections with realistic cuts for simultaneous production of D0B+ and B+B+, suggesting future experimental studies at the LHC.

  2. Catalytic mechanisms of direct pyrrole synthesis via dehydrogenative coupling mediated by PNP-Ir or PNN-Ru pincer complexes: Crucial role of proton-transfer shuttles in the PNP-Ir system

    KAUST Repository

    Qu, Shuanglin

    2014-04-02

    Kempe et al. and Milstein et al. have recently advanced the dehydrogenative coupling methodology to synthesize pyrroles from secondary alcohols (e.g., 3) and β-amino alcohols (e.g., 4), using PNP-Ir (1) and PNN-Ru (2) pincer complexes, respectively. We herein present a DFT study to characterize the catalytic mechanism of these reactions. After precatalyst activation to give active 1A/2A, the transformation proceeds via four stages: 1A/2A-catalyzed alcohol (3) dehydrogenation to give ketone (11), base-facilitated C-N coupling of 11 and 4 to form an imine-alcohol intermediate (18), base-promoted cyclization of 18, and catalyst regeneration via H2 release from 1R/2R. For alcohol dehydrogenations, the bifunctional double hydrogen-transfer pathway is more favorable than that via β-hydride elimination. Generally, proton-transfer (H-transfer) shuttles facilitate various H-transfer processes in both systems. Notwithstanding, H-transfer shuttles play a much more crucial role in the PNP-Ir system than in the PNN-Ru system. Without H-transfer shuttles, the key barriers up to 45.9 kcal/mol in PNP-Ir system are too high to be accessible, while the corresponding barriers (<32.0 kcal/mol) in PNN-Ru system are not unreachable. Another significant difference between the two systems is that the addition of alcohol to 1A giving an alkoxo complex is endergonic by 8.1 kcal/mol, whereas the addition to 2A is exergonic by 8.9 kcal/mol. The thermodynamic difference could be the main reason for PNP-Ir system requiring lower catalyst loading than the PNN-Ru system. We discuss how the differences are resulted in terms of electronic and geometric structures of the catalysts and how to use the features in catalyst development. © 2014 American Chemical Society.

  3. Stripping of two protons and one alpha particle transfer reactions for {sup 16} O + {sup A} Sm and their influence on the fusion cross section

    Energy Technology Data Exchange (ETDEWEB)

    Maciel, A.M.M.; Gomes, P.R.S

    1995-12-31

    Transfer cross section angular distribution data for the stripping of two protons and one alpha particle are studied for the {sup 16} O + {sup A} Sm systems (A=144, 148, 150, 152 and 154), at near barrier energies. A semiclassical formalism is used to derive the corresponding transfer form factors. For only one channel the analysis shows evidences that the transfer reaction mechanism at backward angles - corresponding to small distances, may behave as a multi-step process leading to fusion. Simplified coupled channel calculations including transfer channels are performed for the study of the sub-barrier of these systems. The influence of short distance transfer reactions on the fusion is discussed. (author) 16 refs., 5 figs., 5 tabs.

  4. R1 correction in amide proton transfer imaging: indication of the influence of transcytolemmal water exchange on CEST measurements.

    Science.gov (United States)

    Li, Hua; Li, Ke; Zhang, Xiao-Yong; Jiang, Xiaoyu; Zu, Zhongliang; Zaiss, Moritz; Gochberg, Daniel F; Gore, John C; Xu, Junzhong

    2015-12-01

    Amide proton transfer (APT) imaging may potentially detect mobile proteins/peptides non-invasively in vivo, but its specificity may be reduced by contamination from other confounding effects such as asymmetry of non-specific magnetization transfer (MT) effects and spin-lattice relaxation with rate R1 (=1/T1). Previously reported spillover, MT and R1 correction methods were based on a two-pool model, in which the existence of multiple water compartments with heterogeneous relaxation properties in real tissues was ignored. Such simple models may not adequately represent real tissues, and thus such corrections may be unreliable. The current study investigated the effectiveness and accuracy of correcting for R1 in APT imaging via simulations and in vivo experiments using tumor-bearing rats subjected to serial injections of Gd-DTPA that produced different tissue R1 values in regions of blood-brain-barrier breakdown. The results suggest that conventional measurements of APT contrast (such as APT* and MTRasym ) may be significantly contaminated by R1 variations, while the R1 -corrected metric AREX* was found to be relatively unaffected by R1 changes over a broad range (0.4-1 Hz). Our results confirm the importance of correcting for spin-lattice relaxation effects in quantitative APT imaging, and demonstrate the reliability of using the observed tissue R1 for corrections to obtain more specific and accurate measurements of APT contrast in vivo. The results also indicate that, due to relatively fast transcytolemmal water exchange, the influence of intra- and extracellular water compartments on CEST measurements with seconds long saturation time may be ignored in tumors. Copyright © 2015 John Wiley & Sons, Ltd.

  5. DNA double-strand break and apoptosis induction in human lymphocytes in different cycle cell phases by 60Co gamma rays and Bragg peak protons of a medical beam

    International Nuclear Information System (INIS)

    Khachenkova, A.A.; Boreyko, A.V.; Mozhaeva, A.V.; Chausov, V.N.; Ravnachka, I.I.; Amov, I.; Tiunchik, S.I.

    2009-01-01

    A comparative analysis is made of the regularities in the formation of DNA double-strand break and apoptosis induction in peripheral human blood lymphocytes in different cell cycle phases after 60 Co gamma and extended Bragg peak proton irradiation. It is shown that the formation of apoptotic cells in a lymphocyte population increases linearly in all the cell cycle stages after proton irradiation. The maximal DNA double-strand break and apoptosis yield in lymphocytes is observed in the S phase of the cell cycle

  6. Beam transfer functions for relativistic proton bunches with beam–beam interaction

    Energy Technology Data Exchange (ETDEWEB)

    Görgen, P., E-mail: goergen@temf.tu-darmstadt.de [Institut für Theorie Elektromagnetischer Felder (TEMF), Technische Universität Darmstadt, Schloßgartenstr. 8 64289 Darmstadt (Germany); Boine-Frankenheim, O. [Institut für Theorie Elektromagnetischer Felder (TEMF), Technische Universität Darmstadt, Schloßgartenstr. 8 64289 Darmstadt (Germany); Fischer, W. [Brookhaven National Laboratory, Upton, NY 11973 (United States)

    2015-03-21

    We present a method for the recovery of the transverse tune spread directly from the beam transfer function (BTF). The model is applicable for coasting beams and bunched beams at high energy with a tune spread from transverse nonlinearities induced by the beam–beam effect or by an electron lens. Other sources of tune spread can be added. A method for the recovery of the incoherent tune spread without prior knowledge of the nonlinearity is presented. The approach is based on the analytic model for BTFs of coasting beams, which agrees very well with simulations results for bunched beams at relativistic energies with typically low synchrotron tune. A priori the presented tune spread recovery method is usable only in the absence of coherent modes, but additional simulation data shows its applicability even in the presence of coherent beam–beam modes. Finally agreement of both the analytic and simulation models with measurement data obtained at RHIC is presented. The proposed method successfully recovers the tune spread from analytic, simulated and measured BTF.

  7. Evaluation of the influence of double and triple Gaussian proton kernel models on accuracy of dose calculations for spot scanning technique.

    Science.gov (United States)

    Hirayama, Shusuke; Takayanagi, Taisuke; Fujii, Yusuke; Fujimoto, Rintaro; Fujitaka, Shinichiro; Umezawa, Masumi; Nagamine, Yoshihiko; Hosaka, Masahiro; Yasui, Keisuke; Omachi, Chihiro; Toshito, Toshiyuki

    2016-03-01

    The main purpose in this study was to present the results of beam modeling and how the authors systematically investigated the influence of double and triple Gaussian proton kernel models on the accuracy of dose calculations for spot scanning technique. The accuracy of calculations was important for treatment planning software (TPS) because the energy, spot position, and absolute dose had to be determined by TPS for the spot scanning technique. The dose distribution was calculated by convolving in-air fluence with the dose kernel. The dose kernel was the in-water 3D dose distribution of an infinitesimal pencil beam and consisted of an integral depth dose (IDD) and a lateral distribution. Accurate modeling of the low-dose region was important for spot scanning technique because the dose distribution was formed by cumulating hundreds or thousands of delivered beams. The authors employed a double Gaussian function as the in-air fluence model of an individual beam. Double and triple Gaussian kernel models were also prepared for comparison. The parameters of the kernel lateral model were derived by fitting a simulated in-water lateral dose profile induced by an infinitesimal proton beam, whose emittance was zero, at various depths using Monte Carlo (MC) simulation. The fitted parameters were interpolated as a function of depth in water and stored as a separate look-up table. These stored parameters for each energy and depth in water were acquired from the look-up table when incorporating them into the TPS. The modeling process for the in-air fluence and IDD was based on the method proposed in the literature. These were derived using MC simulation and measured data. The authors compared the measured and calculated absolute doses at the center of the spread-out Bragg peak (SOBP) under various volumetric irradiation conditions to systematically investigate the influence of the two types of kernel models on the dose calculations. The authors investigated the difference

  8. Monoterpene separation by coupling proton transfer reaction time-of-flight mass spectrometry with fastGC.

    Science.gov (United States)

    Materić, Dušan; Lanza, Matteo; Sulzer, Philipp; Herbig, Jens; Bruhn, Dan; Turner, Claire; Mason, Nigel; Gauci, Vincent

    2015-10-01

    Proton transfer reaction mass spectrometry (PTR-MS) is a well-established technique for real-time analysis of volatile organic compounds (VOCs). Although it is extremely sensitive (with sensitivities of up to 4500 cps/ppbv, limits of detection monoterpenes, which belong to the most important plant VOCs, still cannot be distinguished so more traditional technologies, such as gas chromatography mass spectrometry (GC-MS), have to be utilised. GC-MS is very time consuming (up to 1 h) and cannot be used for real-time analysis. Here, we introduce a sensitive, near-to-real-time method for plant monoterpene research-PTR-MS coupled with fastGC. We successfully separated and identified six of the most abundant monoterpenes in plant studies (α- and β-pinenes, limonene, 3-carene, camphene and myrcene) in less than 80 s, using both standards and conifer branch enclosures (Norway spruce, Scots pine and black pine). Five monoterpenes usually present in Norway spruce samples with a high abundance were separated even when the compound concentrations were diluted to 20 ppbv. Thus, fastGC-PTR-ToF-MS was shown to be an adequate one-instrument solution for plant monoterpene research.

  9. Ruthenium and iron complexes with benzotriazole and benzimidazole derivatives as simple models for proton-coupled electron transfer systems

    Directory of Open Access Journals (Sweden)

    Rocha Reginaldo C.

    2001-01-01

    Full Text Available Iron and ruthenium complexes of the type [M-LH]n (where M = RuII,III(NH35(2+,3+, RuII,III(edta2-,- [edta = ethylenedinitrilotetraacetate], or FeII,III(CN5(3-,2- and LH = benzotriazole or benzimidazole were prepared and characterized in aqueous solutions by means of electrochemical and spectroelectrochemical methods. Special emphasis was given to the pH-dependent redox processes, exhibited by all the investigated complexes. From their related Pourbaix diagrams, which displayed a typically Nernstian behavior, the pKa and formal reduction potential values were extracted. In addition, these E1/2 versus pH curves were also used to illustrate the partitioning relationship concerning the redox and acid-base species, and their interconversion equilibria. The active area in which the dependence of the M III/M II couple on the pH takes place, as delimited by pKaIII and pKaII, was taken into account in order to evaluate the usefulness of such simple complexes as models for proton-coupled electron transfer (PCET. The results were interpreted in terms of the acceptor/donor electronic character of the ligands and sigma,pi-metal-ligand interactions in both redox states of the metal ion.

  10. Measurements of acetone yields from the OH-initiated oxidation of terpenes by proton-transfer-reaction mass spectrometry

    International Nuclear Information System (INIS)

    Wisthaler, A.; Lindinger, W.; Jensen, N.R.; Winterhalter, R.; Hjorth, J.

    2002-01-01

    Biogenic VOCs (Volatile Organic Compounds) are known to be emitted in large quantities from vegetation exceeding largely global emissions of anthropogenic VOCs. Monoterpenes (C 10 H 16 ) are important constituents of biogenic VOC emissions. The atmospheric oxidation of Monoterpenes appears to be a potentially relevant source of acetone in the atmosphere. Acetone is present as a significant trace gas in the whole troposphere and influences in particular the atmospheric chemistry in the upper troposphere by substantially contributing to the formation of HO x radicals and peroxyacetyl nitrate (PAN). Acetone is formed promptly, following attack by the OH-radical on the terpene, via a series of highly unstable radical intermediates, but it is also formed slowly via the degradation of stable non-radical intermediates such as pinonaldehyde and nopinone. In order to investigate the relative importance of these processes, the OH-initiated oxidation of α-pinene and β-pinene was investigated in a chamber study, where the concentrations of monoterpenes, acetone, pinonaldehyde and nopinone were monitored by proton-transfer-reaction mass spectrometry (PTR-MS). It was found that significant amounts of acetone are formed directly, whenα-pinene and β-pinene are oxidized by the OH radical, but also secondary chemistry (degradation of primary reaction products) gives a significant contribution to the formation of acetone from monoterpenes. It can be concluded that atmospheric oxidation of monoterpenes contributes a significant fraction to the global acetone source strength. (nevyjel)

  11. Assessment of space proton radiation-induced charge transfer inefficiency in the CCD204 for the Euclid space observatory

    International Nuclear Information System (INIS)

    Gow, J P D; Murray, N J; Holland, A D; Hall, D J; Cropper, M; Burt, D; Hopkinson, G; Duvet, L

    2012-01-01

    Euclid is a medium class European Space Agency mission candidate for launch in 2019 with a primary goal to study the dark universe using the weak lensing and baryonic acoustic oscillations techniques. Weak lensing depends on accurate shape measurements of distant galaxies. Therefore it is beneficial that the effects of radiation-induced charge transfer inefficiency (CTI) in the Euclid CCDs over the course of the 5 year mission at L2 are understood. This will allow, through experimental analysis and modelling techniques, the effects of radiation induced CTI on shape to be decoupled from those of mass inhomogeneities along the line-of-sight. This paper discusses a selection of work from the study that has been undertaken using the e2v CCD204 as part of the initial proton radiation damage assessment for Euclid. The experimental arrangement and procedure are described followed by the results obtained, thereby allowing recommendations to be made on the CCD operating temperature, to provide an insight into CTI effects using an optical background, to assess the benefits of using charge injection on CTI recovery and the effect of the use of two different methods of serial clocking on serial CTI. This work will form the basis of a comparison with a p-channel CCD204 fabricated using the same mask set as the n-channel equivalent. A custom CCD has been designed, based on this work and discussions between e2v technologies plc. and the Euclid consortium, and designated the CCD273.

  12. Excited-state proton transfer of 4-hydroxyl-1, 8-naphthalimide derivatives: A combined experimental and theoretical investigation

    Energy Technology Data Exchange (ETDEWEB)

    Qu, Zongjin; Li, Peng; Zhang, Xuexiang; Wang, Endong; Wang, Yanni; Zhou, Panwang, E-mail: pwzhou@dicp.ac.cn

    2016-09-15

    The photophysical properties of N-butyl-4-hydroxyl-1, 8-naphthalimide (BOH) and N-(morpholinoethyl)−4-hydroxy-1, 8-naphthalimide (MOH) in various solvents are presented and the density functional theory (DFT)/time-dependent density functional theory (TDDFT) methods at the B3LYP/TZVP theoretical level are adopted to investigate the UV–visible absorption and emission data. An efficient intermolecular excited-state proton transfer (ESPT) reaction occurs for both compounds in DMSO, methanol and water. In aqueous solution, both BOH and MOH can be used as ratiometric pH probes and perform as strong photoacids with pKa*=−2.2, −2.4, respectively. Most interestingly, in the steady-state fluorescence spectra of BOH and MOH in concentrated HCl, an unexpected blue-shifted band is observed and assumed to originate from the contact ion pair (CIP) formed by hydronium ion and the anionic form of the photoacid resulted from ESPT. Theoretical calculations are used to simulate the CIP in the case of BOH, which afford reasonable results compared with the experimental data.

  13. Internal proton transfer and H2 rotations in the H5(+) cluster: a marked influence on its thermal equilibrium state.

    Science.gov (United States)

    de Tudela, Ricardo Pérez; Barragán, Patricia; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

    2011-03-31

    Classical and path integral Monte Carlo (CMC, PIMC) "on the fly" calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5(+) cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C(2v) symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C2 axis of H5(+), connecting the symmetric C(2v) minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5(+) are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated.

  14. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study

    Science.gov (United States)

    Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

    2008-01-01

    The propensity of four representative conformations of 2'-deoxyadenosine-5'-monophosphate (5'-dAMPH) to bind an excess electron has been studied at the B3LYP /6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5'-dAMPH form adiabatically stable anions. The type of an anionic 5'-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4'-C5' bond. The adiabatic electron affinity of the a&barbelow;south-syn anion is 1.19eV, while its vertical detachment energy is 1.89eV. Our results are compared with the photoelectron spectrum (PES) of 5'-dAMPH- measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

  15. Competitive roles of reagent vibration and translation in the exothermic proton transfer reaction H+2+Ar→HAr++H

    International Nuclear Information System (INIS)

    Bilotta, R.M.; Farrar, J.M.

    1981-01-01

    We present a crossed beam study of the title reaction at fixed collision energies of 1.2 and 2.3 eV with reagent H + 2 average vibrational energies of 0.44 and 0.89 eV; we also present data at fixed total energies with variable proportions of reagent vibrational and translational energy. At fixed collision energy, reagent vibrational excitation is found to have negligible effect on the total cross section for proton transfer. At fixed total energy, a decrease in reagent vibrational excitation with a corresponding increase in reagent translation leads to partial disposal of the incremental translation in product translation: At a total energy of 3.5 eV, 50% of this incremental reagent translation appears as product translation. At a total energy of 4.6 eV, 78% of the incremental translation appears in product translation. The experimental data are discussed in terms of induced attractive and repulsive energy release on an attractive potential surface. The role of noncollinear geometries and compressed reactant configurations is judged to be of substantial importance in assessing product rotational excitation and dissociation

  16. Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

    Science.gov (United States)

    Basire, Marie; Borgis, Daniel; Vuilleumier, Rodolphe

    2013-08-14

    Langevin dynamics coupled to a quantum thermal bath (QTB) allows for the inclusion of vibrational quantum effects in molecular dynamics simulations at virtually no additional computer cost. We investigate here the ability of the QTB method to reproduce the quantum Wigner distribution of a variety of model potentials, designed to assess the performances and limits of the method. We further compute the infrared spectrum of a multidimensional model of proton transfer in the gas phase and in solution, using classical trajectories sampled initially from the Wigner distribution. It is shown that for this type of system involving large anharmonicities and strong nonlinear coupling to the environment, the quantum thermal bath is able to sample the Wigner distribution satisfactorily and to account for both zero point energy and tunneling effects. It leads to quantum time correlation functions having the correct short-time behavior, and the correct associated spectral frequencies, but that are slightly too overdamped. This is attributed to the classical propagation approximation rather than the generation of the quantized initial conditions themselves.

  17. Linear Energy Transfer Painting With Proton Therapy: A Means of Reducing Radiation Doses With Equivalent Clinical Effectiveness

    International Nuclear Information System (INIS)

    Fager, Marcus; Toma-Dasu, Iuliana; Kirk, Maura; Dolney, Derek; Diffenderfer, Eric S.; Vapiwala, Neha; Carabe, Alejandro

    2015-01-01

    Purpose: The purpose of this study was to propose a proton treatment planning method that trades physical dose (D) for dose-averaged linear energy transfer (LET d ) while keeping the radiobiologically weighted dose (D RBE ) to the target the same. Methods and Materials: The target is painted with LET d by using 2, 4, and 7 fields aimed at the proximal segment of the target (split target planning [STP]). As the LET d within the target increases with increasing number of fields, D decreases to maintain the D RBE the same as the conventional treatment planning method by using beams treating the full target (full target planning [FTP]). Results: The LET d increased 61% for 2-field STP (2STP) compared to FTP, 72% for 4STP, and 82% for 7STP inside the target. This increase in LET d led to a decrease of D with 5.3 ± 0.6 Gy for 2STP, 4.4 ± 0.7 Gy for 4STP, and 5.3 ± 1.1 Gy for 7STP, keeping the DRBE at 90% of the volume (DRBE, 90) constant to FTP. Conclusions: LET d painting offers a method to reduce prescribed dose at no cost to the biological effectiveness of the treatment

  18. Linear Energy Transfer Painting With Proton Therapy: A Means of Reducing Radiation Doses With Equivalent Clinical Effectiveness

    Energy Technology Data Exchange (ETDEWEB)

    Fager, Marcus, E-mail: Marcus.Fager@UPHS.UPenn.edu [Department of Radiation Oncology, School of Medicine, University of Pennsylvania, Philadelphia, Pennsylvania (United States); Medical Radiation Physics, Stockholm University, Stockholm (Sweden); Toma-Dasu, Iuliana [Medical Radiation Physics, Stockholm University and Karolinska Institutet, Stockholm (Sweden); Kirk, Maura; Dolney, Derek; Diffenderfer, Eric S.; Vapiwala, Neha [Department of Radiation Oncology, School of Medicine, University of Pennsylvania, Philadelphia, Pennsylvania (United States); Carabe, Alejandro, E-mail: Alejandro.Carabe-Fernandez@UPHS.UPenn.edu [Department of Radiation Oncology, School of Medicine, University of Pennsylvania, Philadelphia, Pennsylvania (United States)

    2015-04-01

    Purpose: The purpose of this study was to propose a proton treatment planning method that trades physical dose (D) for dose-averaged linear energy transfer (LET{sub d}) while keeping the radiobiologically weighted dose (D{sub RBE}) to the target the same. Methods and Materials: The target is painted with LET{sub d} by using 2, 4, and 7 fields aimed at the proximal segment of the target (split target planning [STP]). As the LET{sub d} within the target increases with increasing number of fields, D decreases to maintain the D{sub RBE} the same as the conventional treatment planning method by using beams treating the full target (full target planning [FTP]). Results: The LET{sub d} increased 61% for 2-field STP (2STP) compared to FTP, 72% for 4STP, and 82% for 7STP inside the target. This increase in LET{sub d} led to a decrease of D with 5.3 ± 0.6 Gy for 2STP, 4.4 ± 0.7 Gy for 4STP, and 5.3 ± 1.1 Gy for 7STP, keeping the DRBE at 90% of the volume (DRBE, 90) constant to FTP. Conclusions: LET{sub d} painting offers a method to reduce prescribed dose at no cost to the biological effectiveness of the treatment.

  19. Proton-transfer reaction mass spectrometry (PTR-MS) for the authentication of regionally unique South African lamb.

    Science.gov (United States)

    Erasmus, Sara W; Muller, Magdalena; Alewijn, Martin; Koot, Alex H; van Ruth, Saskia M; Hoffman, Louwrens C

    2017-10-15

    The volatile fingerprints of South African lamb meat and fat were measured by proton-transfer mass spectrometry (PTR-MS) to evaluate it as an authentication tool. Meat and fat of the Longissimus lumborum (LL) of lambs from six different regions were assessed. Analysis showed that the volatile fingerprints were affected by the origin of the meat. The classification of the origin of the lamb was achieved by examining the calculated and recorded fingerprints in combination with chemometrics. Four different partial least squares discriminant analysis (PLS-DA) models were fitted to the data to classify lamb meat and fat samples into "region of origin" (six different regions) and "origin" (Karoo vs. Non-Karoo). The estimation models classified samples 100% correctly. Validation of the first two models gave 42% (fat) and 58% (meat) correct classification of region, while the second two models performed better with 92% (fat) and 83% (meat) correct classification of origin. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2015-01-01

    The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water layer confined between two graphene sheets at room temperature are investigated through ab initio and quantum-classical simula