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....

Channeling of protons through radial deformed carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Borka Jovanović, V., E-mail: vborka@vinca.rs [Atomic Physics Laboratory (040), Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade (Serbia); Borka, D. [Atomic Physics Laboratory (040), Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade (Serbia); Galijaš, S.M.D. [Faculty of Physics, University of Belgrade, P.O. Box 368, 11001 Belgrade (Serbia)

2017-05-18

Highlights: • For the first time we presented theoretically obtained distributions of channeled protons with radially deformed SWNT. • Our findings indicate that influence of the radial deformation is very strong and it should not be omitted in simulations. • We show that the spatial and angular distributions depend strongly of level of radial deformation of nanotube. • Our obtained results can be compared with measured distributions to reveal the presence of various types of defects in SWNT. - Abstract: In this paper we have presented a theoretical investigation of the channeling of 1 GeV protons with the radial deformed (10, 0) single-wall carbon nanotubes (SWNTs). We have calculated channeling potential within the deformed nanotubes. For the first time we presented theoretically obtained spatial and angular distributions of channeled protons with radially deformed SWNT. We used a Monte Carlo (MC) simulation technique. We show that the spatial and angular distributions depend strongly of level of radial deformation of nanotube. These results may be useful for nanotube characterization and production and guiding of nanosized ion beams.

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.

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

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

Importance of channel coupling for very large angle proton-nucleus scattering and the failure of the optical model

International Nuclear Information System (INIS)

Amado, R.D.; Sparrow, D.A.

1984-01-01

The importance of inelastic channels in proton-nucleus scattering grows with momentum transfer, q, so that for large q coupled channels are required. This happens when the elastic and inelastic cross sections become comparable. We incorporate these ideas in a simple analytic framework to explain the large angle p- 208 Pb elastic scattering data at 800 MeV for which standard optical model calculations have failed completely

The donut and dynamic polarization effects in proton channeling through carbon nanotubes

DEFF Research Database (Denmark)

Borka, D.; Mowbray, Duncan; Miskovic, Z.L.

2010-01-01

We investigate the angular and spatial distributions of protons with an energy of 0.223 MeV after channeling them through an (11, 9) single-wall carbon nanotube of 0.2 mu m length. The proton incident angle is varied between 0 and 10 mrad, being close to the critical angle for channeling. We show...... that, as the proton incident angle increases and approaches the critical angle for channeling, a ring-like structure is developed in the angular distribution-the donut effect. We demonstrate that it is the rainbow effect. If the proton incident angle is between zero and half of the critical angle...... for channeling, the image force affects considerably the number and positions of the maxima of the angular and spatial distributions. However, if the proton incident angle is close to the critical angle for channeling, its influence on the angular and spatial distributions is considerably decreased. We...

The donut and dynamic polarization effects in proton channeling through carbon nanotubes

International Nuclear Information System (INIS)

Borka, D; Petrovic, S; Neskovic, N; Mowbray, D J; Miskovic, Z L

2010-01-01

We investigate the angular and spatial distributions of protons with an energy of 0.223 MeV after channeling them through an (11, 9) single-wall carbon nanotube of 0.2 μm length. The proton incident angle is varied between 0 and 10 mrad, being close to the critical angle for channeling. We show that, as the proton incident angle increases and approaches the critical angle for channeling, a ring-like structure is developed in the angular distribution-the donut effect. We demonstrate that it is the rainbow effect. If the proton incident angle is between zero and half of the critical angle for channeling, the image force affects considerably the number and positions of the maxima of the angular and spatial distributions. However, if the proton incident angle is close to the critical angle for channeling, its influence on the angular and spatial distributions is considerably decreased. We demonstrate that an increase of the proton incident angle can lead to a significant rearrangement of the propagating protons within the nanotube. This effect may be used to locate atomic impurities in nanotubes as well as for creating nanosized proton beams to be used in materials science, biology and medicine.

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

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

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)

A NOVEL PROTON TRANSFER COMPOUND (A NEW ...

African Journals Online (AJOL)

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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,.

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.

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.

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.

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

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

Proton channeling in Au at low energies

International Nuclear Information System (INIS)

Valdes, J.E.; Vargas, P.

1996-01-01

The electronic energy loss for low velocity protons channeled in the direction single crystal Au is calculated. The spatial distribution of valence electronic density in Au is calculated using Tight Binding Linear Muffin Tin Method. The proton trajectories are determined by numerical integration of the classical motion equation, and the energy loss is evaluated using the calculated valence electronic density in the friction term. The results allow to describe qualitatively the non linear behavior of energy loss with ion velocity observed experimentally. (author)

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.

Proton-beam writing channel based on an electrostatic accelerator

Science.gov (United States)

Lapin, A. S.; Rebrov, V. A.; Kolin'ko, S. V.; Salivon, V. F.; Ponomarev, A. G.

2016-09-01

We have described the structure of the proton-beam writing channel as a continuation of a nuclear scanning microprobe channel. The problem of the accuracy of positioning a probe by constructing a new high-frequency electrostatic scanning system has been solved. Special attention has been paid to designing the probe-forming system and its various configurations have been considered. The probe-forming system that best corresponds to the conditions of the lithographic process has been found based on solving the problem of optimizing proton beam formation. A system for controlling beam scanning using multifunctional module of integrated programmable logic systems has been developed.

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...

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.

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

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.

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.

Local Transfer Coefficient, Smooth Channel

Directory of Open Access Journals (Sweden)

R. T. Kukreja

1998-01-01

Full Text Available Naphthalene sublimation technique and the heat/mass transfer analogy are used to determine the detailed local heat/mass transfer distributions on the leading and trailing walls of a twopass square channel with smooth walls that rotates about a perpendicular axis. Since the variation of density is small in the flow through the channel, buoyancy effect is negligible. Results show that, in both the stationary and rotating channel cases, very large spanwise variations of the mass transfer exist in he turn and in the region immediately downstream of the turn in the second straight pass. In the first straight pass, the rotation-induced Coriolis forces reduce the mass transfer on the leading wall and increase the mass transfer on the trailing wall. In the turn, rotation significantly increases the mass transfer on the leading wall, especially in the upstream half of the turn. Rotation also increases the mass transfer on the trailing wall, more in the downstream half of the turn than in the upstream half of the turn. Immediately downstream of the turn, rotation causes the mass transfer to be much higher on the trailing wall near the downstream corner of the tip of the inner wall than on the opposite leading wall. The mass transfer in the second pass is higher on the leading wall than on the trailing wall. A slower flow causes higher mass transfer enhancement in the turn on both the leading and trailing walls.

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.

The Hv1 proton channel responds to mechanical stimuli.

Science.gov (United States)

Pathak, Medha M; Tran, Truc; Hong, Liang; Joós, Béla; Morris, Catherine E; Tombola, Francesco

2016-11-01

The voltage-gated proton channel, Hv1, is expressed in tissues throughout the body and plays important roles in pH homeostasis and regulation of NADPH oxidase. Hv1 operates in membrane compartments that experience strong mechanical forces under physiological or pathological conditions. In microglia, for example, Hv1 activity is potentiated by cell swelling and causes an increase in brain damage after stroke. The channel complex consists of two proton-permeable voltage-sensing domains (VSDs) linked by a cytoplasmic coiled-coil domain. Here, we report that these VSDs directly respond to mechanical stimuli. We find that membrane stretch facilitates Hv1 channel opening by increasing the rate of activation and shifting the steady-state activation curve to less depolarized potentials. In the presence of a transmembrane pH gradient, membrane stretch alone opens the channel without the need for strong depolarizations. The effect of membrane stretch persists for several minutes after the mechanical stimulus is turned off, suggesting that the channel switches to a "facilitated" mode in which opening occurs more readily and then slowly reverts to the normal mode observed in the absence of membrane stretch. Conductance simulations with a six-state model recapitulate all the features of the channel's response to mechanical stimulation. Hv1 mechanosensitivity thus provides a mechanistic link between channel activation in microglia and brain damage after stroke. © 2016 Pathak et al.

Proton Conductive Channel Optimization in Methanol Resistive Hybrid Hyperbranched Polyamide Proton Exchange Membrane

Directory of Open Access Journals (Sweden)

Liying Ma

2017-12-01

Full Text Available Based on a previously developed polyamide proton conductive macromolecule, the nano-scale structure of the self-assembled proton conductive channels (PCCs is adjusted via enlarging the nano-scale pore size within the macromolecules. Hyperbranched polyamide macromolecules with different size are synthesized from different monomers to tune the nano-scale pore size within the macromolecules, and a series of hybrid membranes are prepared from these two micromoles to optimize the PCC structure in the proton exchange membrane. The optimized membrane exhibits methanol permeability low to 2.2 × 10−7 cm2/s, while the proton conductivity of the hybrid membrane can reach 0.25 S/cm at 80 °C, which was much higher than the value of the Nafion 117 membrane (0.192 S/cm. By considering the mechanical, dimensional, and the thermal properties, the hybrid hyperbranched polyamide proton exchange membrane (PEM exhibits promising application potential in direct methanol fuel cells (DMFC.

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

Proton channel HVCN1 is required for effector functions of mouse eosinophils

Science.gov (United States)

2013-01-01

Background Proton currents are required for optimal respiratory burst in phagocytes. Recently, HVCN1 was identified as the molecule required for the voltage-gated proton channel activity associated with the respiratory burst in neutrophils. Although there are similarities between eosinophils and neutrophils regarding their mechanism for respiratory burst, the role of proton channels in eosinophil functions has not been fully understood. Results In the present study, we first identified the expression of the proton channel HVCN1 in mouse eosinophils. Furthermore, using HVCN1-deficient eosinophils, we demonstrated important cell-specific effector functions for HVCN1. Similar to HVCN1-deficient neutrophils, HVCN1-deficient eosinophils produced significantly less reactive oxygen species (ROS) upon phorbol myristate acetate (PMA) stimulation compared with WT eosinophils. In contrast to HVCN1-deficient neutrophils, HVCN1-deficient eosinophils did not show impaired calcium mobilization or migration ability compared with wild-type (WT) cells. Uniquely, HVCN1-deficient eosinophils underwent significantly increased cell death induced by PMA stimulation compared with WT eosinophils. The increased cell death was dependent on NADPH oxidase activation, and correlated with the failure of HVCN1-deficient cells to maintain membrane polarization and intracellular pH in the physiological range upon activation. Conclusions Eosinophils require proton channel HVCN1 for optimal ROS generation and prevention of activation-induced cell death. PMID:23705768

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

Channeling of protons in various types of radially compressed carbon nanotubes

International Nuclear Information System (INIS)

Karabarbounis, A.; Sarros, S.; Trikalinos, Ch.

2015-01-01

Channeling of 10 MeV protons in various types of radially compressed chiral carbon nanotubes is considered. Monte Carlo simulation program is used for the calculation of the trajectories, energy losses and angular distributions of protons in nanotubes of various lengths, where the potential in Doyle–Turner approximation is used to describe the interaction between a proton and a nanotube. Carbon nanotubes, which are considered, are radially compressed at the centre or at both ends. The results show that in some cases a decreased angular distribution of the beam is observed, compared with propagation through a straight nanotube. Furthermore, the energy distribution of channeled protons in nanotubes present a series of small peaks besides a main one, the number of which depends on the nanotube length and the angle of incidence, which in some cases are significantly high

Channeling of protons in various types of radially compressed carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Karabarbounis, A. [Department of Physics, Section of Nuclear and Particle Physics, University of Athens, Panepistimioupolis, Ilissia, 15771 Athens (Greece); Sarros, S., E-mail: stsarros@phys.uoa.gr [Department of Physics, Section of Nuclear and Particle Physics, University of Athens, Panepistimioupolis, Ilissia, 15771 Athens (Greece); Trikalinos, Ch. [Department of Philosophy and History of Science, University of Athens, Panepistimioupolis, Ilissia, 15771 Athens (Greece)

2015-07-15

Channeling of 10 MeV protons in various types of radially compressed chiral carbon nanotubes is considered. Monte Carlo simulation program is used for the calculation of the trajectories, energy losses and angular distributions of protons in nanotubes of various lengths, where the potential in Doyle–Turner approximation is used to describe the interaction between a proton and a nanotube. Carbon nanotubes, which are considered, are radially compressed at the centre or at both ends. The results show that in some cases a decreased angular distribution of the beam is observed, compared with propagation through a straight nanotube. Furthermore, the energy distribution of channeled protons in nanotubes present a series of small peaks besides a main one, the number of which depends on the nanotube length and the angle of incidence, which in some cases are significantly high.

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

A simulation of low energy channeling of protons in silicon

International Nuclear Information System (INIS)

Sabin, J.R.

1994-01-01

The authors present early results from the CHANNEL code, which simulates the passage of ionized projectiles through bulk solids. CHANNEL solves the classical equations of motion for the projectile using the force obtained from the gradient of the quantum mechanically derived coulombic potential of the solid (determined via a full potential augmented plane wave FLAPW calculation on the bulk) and a quantum mechanical energy dissipation term, the stopping power, as determined from the local electron density, using the method of Echenique, Nieminen, and Ritchie. The code then generates the trajectory of the ionic projectile for a given initial velocity and a given incident position on the unit cell face. For each incident projectile velocity, the authors generate trajectories for incidence distributed over the channel face. The distribution of ranges generates an implantation profile. In this paper, they report ion (proton) implantation profiles for low energy protons with initial velocity along the (100) and (110) channel directions of diamond structured Silicon

Flow and heat transfer in a curved channel

Science.gov (United States)

Brinich, P. F.; Graham, R. W.

1977-01-01

Flow and heat transfer in a curved channel of aspect ratio 6 and inner- to outer-wall radius ratio 0.96 were studied. Secondary currents and large longitudinal vortices were found. The heat-transfer rates of the outer and inner walls were independently controlled to maintain a constant wall temperature. Heating the inner wall increased the pressure drop along the channel length, whereas heating the outer wall had little effect. Outer-wall heat transfer was as much as 40 percent greater than the straight-channel correlation, and inner-wall heat transfer was 22 percent greater than the straight-channel correlation.

Experimental study on heat transfer augmentation for high heat flux removal in rib-roughened narrow channels

Energy Technology Data Exchange (ETDEWEB)

Islam, M.S.; Monde, Masanori [Saga Univ. (Japan); Hino, Ryutaro; Haga, Katsuhiro; Sudo, Yukio

1997-07-01

Frictional pressure drop and heat transfer performance in a very narrow rectangular channel having one-sided constant heat flux and repeated-ribs for turbulent flow have been investigated experimentally, and their experimental correlations were obtained using the least square method. The rib pitch-to-height ratios(p/k) were 10 and 20 while holding the rib height constant at 0.2mm, the Reynolds number(Re) from 2,414 to 98,458 under different channel heights of 1.2mm, 2.97mm, and 3.24mm, the rib height-to-channel equivalent diameter(k/De) of 0.03, 0.04, and 0.09 respectively. The results show that the rib-roughened surface augments heat transfer 2-3 times higher than that of the smooth surface with the expense of 2.8-4 times higher frictional pressure drop under Re=5000-10{sup 5}, p/k=10, and H=1.2mm. Experimental results obtained by channel height, H=1.2mm shows a little bit higher heat transfer and friction factor performance than the higher channel height, H=3.24mm. The effect of fin and consequently higher turbulence intensity are responsible for producing higher heat transfer rates. The obtained correlations could be used to design the cooling passages between the target plates to remove high heat flux up to 12MW/m{sup 2} generated at target plates in a high-intensity proton accelerator system. (author). 54 refs.

Experimental study on heat transfer augmentation for high heat flux removal in rib-roughened narrow channels

International Nuclear Information System (INIS)

Islam, M.S.; Monde, Masanori; Hino, Ryutaro; Haga, Katsuhiro; Sudo, Yukio.

1997-07-01

Frictional pressure drop and heat transfer performance in a very narrow rectangular channel having one-sided constant heat flux and repeated-ribs for turbulent flow have been investigated experimentally, and their experimental correlations were obtained using the least square method. The rib pitch-to-height ratios(p/k) were 10 and 20 while holding the rib height constant at 0.2mm, the Reynolds number(Re) from 2,414 to 98,458 under different channel heights of 1.2mm, 2.97mm, and 3.24mm, the rib height-to-channel equivalent diameter(k/De) of 0.03, 0.04, and 0.09 respectively. The results show that the rib-roughened surface augments heat transfer 2-3 times higher than that of the smooth surface with the expense of 2.8-4 times higher frictional pressure drop under Re=5000-10 5 , p/k=10, and H=1.2mm. Experimental results obtained by channel height, H=1.2mm shows a little bit higher heat transfer and friction factor performance than the higher channel height, H=3.24mm. The effect of fin and consequently higher turbulence intensity are responsible for producing higher heat transfer rates. The obtained correlations could be used to design the cooling passages between the target plates to remove high heat flux up to 12MW/m 2 generated at target plates in a high-intensity proton accelerator system. (author). 54 refs

Theoretical ion implantation profiles for low energy protons under channeling conditions

International Nuclear Information System (INIS)

Nobel, J.A.; Sabin, J.R.; Trickey, S.B.

1994-01-01

The authors present early results from the CHANNEL code, which simulates the passage of ionized projectiles through bulk solids. CHANNEL solves the classical equations of motion for the projectile using a force obtained from the gradient of the quantum mechanically derived coulombic potential of the solid (determined via a full potential augmented plane wave (FLAPW) calculation on the bulk) and a quantum mechanical energy dissipation term, the stopping power, as determined from the method of Echenique, Neiminen, and Ritchie. The code then generates the trajectory of the ionic projectile for a given incident position on the unit cell face and an initial velocity. The authors use CHANNEL to generate an ion (proton) implantation profile for the test case of simple cubic hydrogen with the projectile's initial velocity parallel to the (100) channel. Further preliminary results for ion implantation profiles of protons in diamond structure Si, with initial velocity along the (100) and (110) channels, are given

Proton channels and exchangers in cancer.

Science.gov (United States)

Spugnini, Enrico Pierluigi; Sonveaux, Pierre; Stock, Christian; Perez-Sayans, Mario; De Milito, Angelo; Avnet, Sofia; Garcìa, Abel Garcìa; Harguindey, Salvador; Fais, Stefano

2015-10-01

Although cancer is characterized by an intratumoral genetic heterogeneity, a totally deranged pH control is a common feature of most cancer histotypes. Major determinants of aberrant pH gradient in cancer are proton exchangers and transporters, including V-ATPase, Na+/H+ exchanger (NHE), monocarboxylate transporters (MCTs) and carbonic anhydrases (CAs). Thanks to the activity of these proton transporters and exchangers, cancer becomes isolated and/or protected not only from the body reaction against the growing tumor, but also from the vast majority of drugs that when protonated into the acidic tumor microenvironment do not enter into cancer cells. Proton transporters and exchangers represent a key feature tumor cells use to survive in the very hostile microenvironmental conditions that they create and maintain. Detoxifying mechanisms may thus represent both a key survival option and a selection outcome for cells that behave as unicellular microorganisms rather than belonging to an organ, compartment or body. It is, in fact, typical of malignant tumors that, after a clinically measurable yet transient initial response to a therapy, resistant tumor clones emerge and proliferate, thus bursting a more malignant behavior and rapid tumor progression. This review critically presents the background of a novel and efficient approach that aims to fight cancer through blocking or inhibiting well characterized proton exchangers and transporters active in human cancer cells. This article is part of a Special Issue entitled: Membrane channels and transporters in cancers. Copyright © 2014 Elsevier B.V. All rights reserved.

Voltage-sensing domain of voltage-gated proton channel Hv1 shares mechanism of block with pore domains.

Science.gov (United States)

Hong, Liang; Pathak, Medha M; Kim, Iris H; Ta, Dennis; Tombola, Francesco

2013-01-23

Voltage-gated sodium, potassium, and calcium channels are made of a pore domain (PD) controlled by four voltage-sensing domains (VSDs). The PD contains the ion permeation pathway and the activation gate located on the intracellular side of the membrane. A large number of small molecules are known to inhibit the PD by acting as open channel blockers. The voltage-gated proton channel Hv1 is made of two VSDs and lacks the PD. The location of the activation gate in the VSD is unknown and open channel blockers for VSDs have not yet been identified. Here, we describe a class of small molecules which act as open channel blockers on the Hv1 VSD and find that a highly conserved phenylalanine in the charge transfer center of the VSD plays a key role in blocker binding. We then use one of the blockers to show that Hv1 contains two intracellular and allosterically coupled gates. Copyright © 2013 Elsevier Inc. All rights reserved.

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.

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.).

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

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)

Molecular mechanism of voltage sensing in voltage-gated proton channels

Science.gov (United States)

Rebolledo, Santiago; Perez, Marta E.

2013-01-01

Voltage-gated proton (Hv) channels play an essential role in phagocytic cells by generating a hyperpolarizing proton current that electrically compensates for the depolarizing current generated by the NADPH oxidase during the respiratory burst, thereby ensuring a sustained production of reactive oxygen species by the NADPH oxidase in phagocytes to neutralize engulfed bacteria. Despite the importance of the voltage-dependent Hv current, it is at present unclear which residues in Hv channels are responsible for the voltage activation. Here we show that individual neutralizations of three charged residues in the fourth transmembrane domain, S4, all reduce the voltage dependence of activation. In addition, we show that the middle S4 charged residue moves from a position accessible from the cytosolic solution to a position accessible from the extracellular solution, suggesting that this residue moves across most of the membrane electric field during voltage activation of Hv channels. Our results show for the first time that the charge movement of these three S4 charges accounts for almost all of the measured gating charge in Hv channels. PMID:23401575

Alpha-helical hydrophobic polypeptides form proton-selective channels in lipid bilayers

Science.gov (United States)

Oliver, A. E.; Deamer, D. W.

1994-01-01

Proton translocation is important in membrane-mediated processes such as ATP-dependent proton pumps, ATP synthesis, bacteriorhodopsin, and cytochrome oxidase function. The fundamental mechanism, however, is poorly understood. To test the theoretical possibility that bundles of hydrophobic alpha-helices could provide a low energy pathway for ion translocation through the lipid bilayer, polyamino acids were incorporated into extruded liposomes and planar lipid membranes, and proton translocation was measured. Liposomes with incorporated long-chain poly-L-alanine or poly-L-leucine were found to have proton permeability coefficients 5 to 7 times greater than control liposomes, whereas short-chain polyamino acids had relatively little effect. Potassium permeability was not increased markedly by any of the polyamino acids tested. Analytical thin layer chromatography measurements of lipid content and a fluorescamine assay for amino acids showed that there were approximately 135 polyleucine or 65 polyalanine molecules associated with each liposome. Fourier transform infrared spectroscopy indicated that a major fraction of the long-chain hydrophobic peptides existed in an alpha-helical conformation. Single-channel recording in both 0.1 N HCl and 0.1 M KCl was also used to determine whether proton-conducting channels formed in planar lipid membranes (phosphatidylcholine/phosphatidylethanolamine, 1:1). Poly-L-leucine and poly-L-alanine in HCl caused a 10- to 30-fold increase in frequency of conductive events compared to that seen in KCl or by the other polyamino acids in either solution. This finding correlates well with the liposome observations in which these two polyamino acids caused the largest increase in membrane proton permeability but had little effect on potassium permeability. Poly-L-leucine was considerably more conductive than poly-L-alanine due primarily to larger event amplitudes and, to a lesser extent, a higher event frequency. Poly-L-leucine caused two

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

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

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...

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.

Energy loss distributions of 7 TeV protons channeled in a bent silicon crystals

Directory of Open Access Journals (Sweden)

Stojanov Nace

2013-01-01

Full Text Available The energy loss distributions of relativistic protons axially channeled through the bent Si crystals, with the constant curvature radius, R = 50 m, are studied here. The proton energy is 7 TeV and the thickness of the crystal is varied from 1 mm to 5 mm, which corresponds to the reduced crystal thickness, L, from 2.1 to 10.6, respectively. The proton energy was chosen in accordance with the large hadron collider project, at the European Organization for Nuclear Research, in Geneva, Switzerland. The energy loss distributions of the channeled protons were generated by the computer simulation method using the numerical solution of the proton equations of motion in the transverse plane. Dispersion of the proton scattering angle caused by its collisions with the crystal’s electrons was taken into account. [Projekat Ministarstva nauke Republike Srbije, br. III 45006

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

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.

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)

Optimizing the wireless power transfer over MIMO Channels

Science.gov (United States)

Wiedmann, Karsten; Weber, Tobias

2017-09-01

In this paper, the optimization of the power transfer over wireless channels having multiple-inputs and multiple-outputs (MIMO) is studied. Therefore, the transmitter, the receiver and the MIMO channel are modeled as multiports. The power transfer efficiency is described by a Rayleigh quotient, which is a function of the channel's scattering parameters and the incident waves from both transmitter and receiver side. This way, the power transfer efficiency can be maximized analytically by solving a generalized eigenvalue problem, which is deduced from the Rayleigh quotient. As a result, the maximum power transfer efficiency achievable over a given MIMO channel is obtained. This maximum can be used as a performance bound in order to benchmark wireless power transfer systems. Furthermore, the optimal operating point which achieves this maximum will be obtained. The optimal operating point will be described by the complex amplitudes of the optimal incident and reflected waves of the MIMO channel. This supports the design of the optimal transmitter and receiver multiports. The proposed method applies for arbitrary MIMO channels, taking transmitter-side and/or receiver-side cross-couplings in both near- and farfield scenarios into consideration. Special cases are briefly discussed in this paper in order to illustrate the method.

Optimizing the wireless power transfer over MIMO Channels

Directory of Open Access Journals (Sweden)

K. Wiedmann

2017-09-01

Full Text Available In this paper, the optimization of the power transfer over wireless channels having multiple-inputs and multiple-outputs (MIMO is studied. Therefore, the transmitter, the receiver and the MIMO channel are modeled as multiports. The power transfer efficiency is described by a Rayleigh quotient, which is a function of the channel's scattering parameters and the incident waves from both transmitter and receiver side. This way, the power transfer efficiency can be maximized analytically by solving a generalized eigenvalue problem, which is deduced from the Rayleigh quotient. As a result, the maximum power transfer efficiency achievable over a given MIMO channel is obtained. This maximum can be used as a performance bound in order to benchmark wireless power transfer systems. Furthermore, the optimal operating point which achieves this maximum will be obtained. The optimal operating point will be described by the complex amplitudes of the optimal incident and reflected waves of the MIMO channel. This supports the design of the optimal transmitter and receiver multiports. The proposed method applies for arbitrary MIMO channels, taking transmitter-side and/or receiver-side cross-couplings in both near- and farfield scenarios into consideration. Special cases are briefly discussed in this paper in order to illustrate the method.

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

Proton channeling in Au at low energies; Canalizacion de protones en Au a bajas energias

Energy Technology Data Exchange (ETDEWEB)

Valdes, J E; Vargas, P [Chile Univ., Santiago (Chile). Dept. de Fisica

1997-12-31

The electronic energy loss for low velocity protons channeled in the <100> direction single crystal Au is calculated. The spatial distribution of valence electronic density in Au is calculated using Tight Binding Linear Muffin Tin Method. The proton trajectories are determined by numerical integration of the classical motion equation, and the energy loss is evaluated using the calculated valence electronic density in the friction term. The results allow to describe qualitatively the non linear behavior of energy loss with ion velocity observed experimentally. (author). 14 refs., 4 figs.

Heat transfer from two-side heated helical channels

International Nuclear Information System (INIS)

Shimonis, V.; Ragaishis, V.; Poshkas, P.

1995-01-01

Experimental results are presented on the heat transfer from two-side heated helical channels to gas (air) flows. The study covered six configurations and wide ranges of geometrical (D/h=5.5 to 84.2) and performance (Re=10 3 to 2*10 5 ) parameters. Under the influence of Re and of the channel curvature, the heat transfer from both the convex and the concave surfaces for two-side heating (q w1 ≅ q w2 ) is augmented by 20-30% over one-side heating. Improved relations to predict the critical values of Reynolds Re cr1 and Re cr2 are suggested. They enable more exact predictions of the heat transfer from convex surface in transient flows for one-side heating. The relation for annular channels is suggested for the turbulent heat transfer from the convex and concave surfaces of two-side heated helical channels. It can be adapted by introducing earlier expresions for one-side heated helical channels. (author). 6 refs., 2 tabs., 3 figs

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

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

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.

Information transfer through quantum channels

International Nuclear Information System (INIS)

Kretschmann, D.

2007-01-01

This PhD thesis represents work done between Aug. 2003 and Dec. 2006 in Reinhard F. Werner's quantum information theory group at Technische Universitaet Braunschweig, and Artur Ekert's Centre for Quantum Computation at the University of Cambridge. My thesis falls into the field of abstract quantum information theory. This work investigates both fundamental properties of quantum channels and their asymptotic capacities for classical as well as quantum information transfer. Stinespring's theorem is the basic structure theorem for quantum channels. It implies that every quantum channel can be represented as a unitary evolution on an enlarged system. In Ch. 3 we present a continuity theorem for Stinespring's representation: two quantum channels are similar if and only if it is possible to find unitary implementations that are likewise similar, with dimension-independent norm bounds. The continuity theorem allows to derive a formulation of the information-disturbance tradeoff in terms of quantum channels, and a continuity estimate for the no-broadcasting principle. In Ch. 4 we then apply the continuity theorem to give a strengthened no-go proof for quantum bit commitment, an important cryptographic primitive. This result also provides a natural characterization of those protocols that fall outside the standard setting of unconditional security, and thus may allow secure bit commitment. We present a new such protocol whose security relies on decoherence in the receiver's lab. Ch. 5 reviews the capacities of quantum channels for the transfer of both classical and quantum information, and investigates several variations in the notion of channel capacity. Memory effects are then investigated in detail in Ch. 6. We advertise a model which is sufficiently general to encompass all causal automata: every quantum process in which the outputs up to any given time t do not depend on the inputs at times t'>t can be represented as a concatenated memory channel. We then explain how

Information transfer through quantum channels

Energy Technology Data Exchange (ETDEWEB)

Kretschmann, D.

2007-03-12

This PhD thesis represents work done between Aug. 2003 and Dec. 2006 in Reinhard F. Werner's quantum information theory group at Technische Universitaet Braunschweig, and Artur Ekert's Centre for Quantum Computation at the University of Cambridge. My thesis falls into the field of abstract quantum information theory. This work investigates both fundamental properties of quantum channels and their asymptotic capacities for classical as well as quantum information transfer. Stinespring's theorem is the basic structure theorem for quantum channels. It implies that every quantum channel can be represented as a unitary evolution on an enlarged system. In Ch. 3 we present a continuity theorem for Stinespring's representation: two quantum channels are similar if and only if it is possible to find unitary implementations that are likewise similar, with dimension-independent norm bounds. The continuity theorem allows to derive a formulation of the information-disturbance tradeoff in terms of quantum channels, and a continuity estimate for the no-broadcasting principle. In Ch. 4 we then apply the continuity theorem to give a strengthened no-go proof for quantum bit commitment, an important cryptographic primitive. This result also provides a natural characterization of those protocols that fall outside the standard setting of unconditional security, and thus may allow secure bit commitment. We present a new such protocol whose security relies on decoherence in the receiver's lab. Ch. 5 reviews the capacities of quantum channels for the transfer of both classical and quantum information, and investigates several variations in the notion of channel capacity. Memory effects are then investigated in detail in Ch. 6. We advertise a model which is sufficiently general to encompass all causal automata: every quantum process in which the outputs up to any given time t do not depend on the inputs at times t'>t can be represented as a concatenated memory

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

Long quantum channels for high-quality entanglement transfer

International Nuclear Information System (INIS)

Banchi, L; Apollaro, T J G; Cuccoli, A; Verrucchi, P; Vaia, R

2011-01-01

High-quality quantum-state and entanglement transfer can be achieved in an unmodulated spin bus operating in the ballistic regime, which occurs when the endpoint qubits A and B are nonperturbatively coupled to the chain by a suitable exchange interaction j 0 . Indeed, the transition amplitude characterizing the transfer quality exhibits a maximum for a finite optimal value j opt 0 (N), where N is the channel length. We show that j opt 0 (N) scales as N -1/6 for large N and that it ensures a high-quality entanglement transfer even in the limit of arbitrarily long channels, almost independently of the channel initialization. For instance, for any chain length the average quantum-state transmission fidelity exceeds 90% and decreases very little in a broad neighbourhood of j opt 0 (N). We emphasize that, taking the reverse point of view, should j 0 be experimentally constrained, high-quality transfer can still be obtained by adjusting the channel length to its optimal value. (paper)

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

Account of proton channels coupling in optical-shell description of partial proton widths of isobaric analog resonances

International Nuclear Information System (INIS)

Guba, V.G.; Urin, M.G.

1983-01-01

Quantitative analysis of partial proton width of isobaric analog resonances (IAR) for magic and near-magic (by neutrons) nuclei (at proton scattering on sup(207, 208Pb, 140 Ce, 138 Ba, 90 Zr) is conducted. Optical-shell model of nuclear reactions has been used. Quantitative interpretation of width is suggested on the base of numerical solution of integral equations for effective Coulomb field with account relation of 0 + -configurations proton-neutron hole both with continuum and with multiparticle configurations. Accountancy of relation of proton channels results in systematic 1.3-2.0 fold decrease of calculated values of widths. It permits to coordinate experimental and calculated values of width at reasonable values of parameters of optical potential. The results of calculation of reduced width are stable to variation of parameters of the model

Dissociation of protonated N-(3-phenyl-2H-chromen-2-ylidene)-benzenesulfonamide in the gas phase: cyclization via sulfonyl cation transfer.

Science.gov (United States)

Wang, Shanshan; Dong, Cheng; Yu, Lian; Guo, Cheng; Jiang, Kezhi

2016-01-15

In the tandem mass spectrometry of protonated N-(3-phenyl-2H-chromen-2-ylidene)benzenesulfonamides, the precursor ions have been observed to undergo gas-phase dissociation via two competing channels: (a) the predominant channel involves migration of the sulfonyl cation to the phenyl C atom and the subsequent loss of benzenesulfinic acid along with cyclization reaction, and (b) the minor one involves dissociation of the precursor ion to give an ion/neutral complex of [sulfonyl cation/imine], followed by decomposition to afford sulfonyl cation or the INC-mediated electron transfer to give an imine radical cation. The proposed reaction channels have been supported by theoretical calculations and D-labeling experiments. The gas-phase cyclization reaction originating from the N- to C-sulfonyl cation transfer has been first reported to the best of our knowledge. For the substituted sulfonamides, the presence of electron-donating groups (R(2) -) at the C-ring effectively facilitates the reaction channel of cyclization reaction, whereas that of electron-withdrawing groups inhibits this pathway. Copyright © 2015 John Wiley & Sons, Ltd.

Differential regulation of proton-sensitive ion channels by phospholipids: a comparative study between ASICs and TRPV1.

Directory of Open Access Journals (Sweden)

Hae-Jin Kweon

Full Text Available Protons are released in pain-generating pathological conditions such as inflammation, ischemic stroke, infection, and cancer. During normal synaptic activities, protons are thought to play a role in neurotransmission processes. Acid-sensing ion channels (ASICs are typical proton sensors in the central nervous system (CNS and the peripheral nervous system (PNS. In addition to ASICs, capsaicin- and heat-activated transient receptor potential vanilloid 1 (TRPV1 channels can also mediate proton-mediated pain signaling. In spite of their importance in perception of pH fluctuations, the regulatory mechanisms of these proton-sensitive ion channels still need to be further investigated. Here, we compared regulation of ASICs and TRPV1 by membrane phosphoinositides, which are general cofactors of many receptors and ion channels. We observed that ASICs do not require membrane phosphatidylinositol 4-phosphate (PI(4P or phosphatidylinositol 4,5-bisphosphate (PI(4,5P2 for their function. However, TRPV1 currents were inhibited by simultaneous breakdown of PI(4P and PI(4,5P2. By using a novel chimeric protein, CF-PTEN, that can specifically dephosphorylate at the D3 position of phosphatidylinositol 3,4,5-trisphosphate (PI(3,4,5P3, we also observed that neither ASICs nor TRPV1 activities were altered by depletion of PI(3,4,5P3 in intact cells. Finally, we compared the effects of arachidonic acid (AA on two proton-sensitive ion channels. We observed that AA potentiates the currents of both ASICs and TRPV1, but that they have different recovery aspects. In conclusion, ASICs and TRPV1 have different sensitivities toward membrane phospholipids, such as PI(4P, PI(4,5P2, and AA, although they have common roles as proton sensors. Further investigation about the complementary roles and respective contributions of ASICs and TRPV1 in proton-mediated signaling is necessary.

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...

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.

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

Channeling effect in electronic spectra produced by grazing impact of fast protons on insulator surfaces

Energy Technology Data Exchange (ETDEWEB)

Archubi, C D; Gravielle, M S, E-mail: archubi@iafe.uba.a, E-mail: msilvia@iafe.uba.a [Instituto de Astronomia y Fisica del Espacio, Casilla de Correo 67, Sucursal 28, 1428, Buenos Aires (Argentina)

2009-11-01

Electron emission due to grazing scattering of fast protons from LiF and KCl surfaces is studied under axial incidence conditions. The differential emission probability is calculated within a distorted-wave formalism, taking into account axial channeled trajectories. For different emission angles, electronic spectra for proton incidence along the two principal crystal axes ([100] and [110]) are compared with those corresponding to an impact velocity in a random direction, finding effects associated with the channeling conditions.

Measurement of the heat transfer coefficient in the dimpled channel: effects of dimple arrangement and channel height

International Nuclear Information System (INIS)

Shin, So Min; Lee, Ki Seon; Park, Seoung Duck; Kwak, Jae Su

2009-01-01

Heat transfer coefficients were measured in a channel with one side dimpled surface. The sphere type dimples were fabricated, and the diameter (D) and the depth of dimple was 16 mm and 4 mm, respectively. Two channel heights of about 0.6D and 1.2D, two dimple configurations were tested. The Reynolds number based on the channel hydraulic diameter was varied from 30000 to 50000. The improved hue detection based transient liquid crystal technique was used in the heat transfer measurement. Heat transfer measurement results showed that high heat transfer was induced downstream of the dimples due to flow reattachment. Due to the flow recirculation on the upstream side in the dimple, the heat transfer coefficient was very low. As the Reynolds increased, the overall heat transfer coefficients also increased. With the same dimple arrangement, the heat transfer coefficients and the thermal performance factors were higher for the lower channel height. As the distance between the dimples became smaller, the overall heat transfer coefficient and the thermal performance factors increased

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.)

Voltage and pH sensing by the voltage-gated proton channel, HV1.

Science.gov (United States)

DeCoursey, Thomas E

2018-04-01

Voltage-gated proton channels are unique ion channels, membrane proteins that allow protons but no other ions to cross cell membranes. They are found in diverse species, from unicellular marine life to humans. In all cells, their function requires that they open and conduct current only under certain conditions, typically when the electrochemical gradient for protons is outwards. Consequently, these proteins behave like rectifiers, conducting protons out of cells. Their activity has electrical consequences and also changes the pH on both sides of the membrane. Here we summarize what is known about the way these proteins sense the membrane potential and the pH inside and outside the cell. Currently, it is hypothesized that membrane potential is sensed by permanently charged arginines (with very high p K a ) within the protein, which results in parts of the protein moving to produce a conduction pathway. The mechanism of pH sensing appears to involve titratable side chains of particular amino acids. For this purpose their p K a needs to be within the operational pH range. We propose a 'counter-charge' model for pH sensing in which electrostatic interactions within the protein are selectively disrupted by protonation of internally or externally accessible groups. © 2018 The Author.

Voltage and pH sensing by the voltage-gated proton channel, HV1

Science.gov (United States)

2018-01-01

Voltage-gated proton channels are unique ion channels, membrane proteins that allow protons but no other ions to cross cell membranes. They are found in diverse species, from unicellular marine life to humans. In all cells, their function requires that they open and conduct current only under certain conditions, typically when the electrochemical gradient for protons is outwards. Consequently, these proteins behave like rectifiers, conducting protons out of cells. Their activity has electrical consequences and also changes the pH on both sides of the membrane. Here we summarize what is known about the way these proteins sense the membrane potential and the pH inside and outside the cell. Currently, it is hypothesized that membrane potential is sensed by permanently charged arginines (with very high pKa) within the protein, which results in parts of the protein moving to produce a conduction pathway. The mechanism of pH sensing appears to involve titratable side chains of particular amino acids. For this purpose their pKa needs to be within the operational pH range. We propose a ‘counter-charge’ model for pH sensing in which electrostatic interactions within the protein are selectively disrupted by protonation of internally or externally accessible groups. PMID:29643227

Heat transfer with a split water channel

International Nuclear Information System (INIS)

Krinsky, S.

1978-01-01

The heat transfer problem associated with the incidence of synchrotron radiation upon a vacuum chamber wall cooled by a single water channel was previously studied, and a numerical solution to the potential problem was found using the two-dimensional magnet program POISSON. Calculations were extended to consider the case of a split water channel using POISSON to solve the potential problem for a given choice of parameters. By optimizing the dimensions, boiling of the water can be avoided. A copper chamber is a viable solution to the heat transfer problem at a beam port

Voltage-Gated Proton Channels: Molecular Biology, Physiology, and Pathophysiology of the HV Family

Science.gov (United States)

2013-01-01

Voltage-gated proton channels (HV) are unique, in part because the ion they conduct is unique. HV channels are perfectly selective for protons and have a very small unitary conductance, both arguably manifestations of the extremely low H+ concentration in physiological solutions. They open with membrane depolarization, but their voltage dependence is strongly regulated by the pH gradient across the membrane (ΔpH), with the result that in most species they normally conduct only outward current. The HV channel protein is strikingly similar to the voltage-sensing domain (VSD, the first four membrane-spanning segments) of voltage-gated K+ and Na+ channels. In higher species, HV channels exist as dimers in which each protomer has its own conduction pathway, yet gating is cooperative. HV channels are phylogenetically diverse, distributed from humans to unicellular marine life, and perhaps even plants. Correspondingly, HV functions vary widely as well, from promoting calcification in coccolithophores and triggering bioluminescent flashes in dinoflagellates to facilitating killing bacteria, airway pH regulation, basophil histamine release, sperm maturation, and B lymphocyte responses in humans. Recent evidence that hHV1 may exacerbate breast cancer metastasis and cerebral damage from ischemic stroke highlights the rapidly expanding recognition of the clinical importance of hHV1. PMID:23589829

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.

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%.

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%.

Micro-channel convective boiling heat transfer with flow instabilities

International Nuclear Information System (INIS)

Consolini, L.; Thome, J.R.

2009-01-01

Flow boiling heat transfer in micro-channels has attracted much interest in the past decade, and is currently a strong candidate for high performance compact heat sinks, such as those required in electronics systems, automobile air conditioning units, micro-reactors, fuel cells, etc. Currently the literature presents numerous experimental studies on two-phase heat transfer in micro-channels, providing an extensive database that covers many different fluids and operating conditions. Among the noteworthy elements that have been reported in previous studies, is the sensitivity of micro-channel evaporators to oscillatory two-phase instabilities. These periodic fluctuations in flow and pressure drop either result from the presence of upstream compressibility, or are simply due to the interaction among parallel channels in multi-port systems. An oscillating flow presents singular characteristics that are expected to produce an effect on the local heat transfer mechanisms, and thus on the estimation of the two-phase heat transfer coefficients. The present investigation illustrates results for flow boiling of refrigerants R-134a, R-236fa, and R-245fa in a 510 μm circular micro-channel, exposed to various degrees of oscillatory compressible volume instabilities. The data describe the main features of the fluctuations in the temperatures of the heated wall and fluid, and draw attention to the differences in the measured unstable time-averaged heat transfer coefficients with respect to those for stable flow boiling. (author)

Micro-channel convective boiling heat transfer with flow instabilities

Energy Technology Data Exchange (ETDEWEB)

Consolini, L.; Thome, J.R. [Ecole Polytechnique Federale de Lausanne (Switzerland). Lab. de Transfert de Chaleur et de Masse], e-mail: lorenzo.consolini@epfl.ch, e-mail: john.thome@epfl.ch

2009-07-01

Flow boiling heat transfer in micro-channels has attracted much interest in the past decade, and is currently a strong candidate for high performance compact heat sinks, such as those required in electronics systems, automobile air conditioning units, micro-reactors, fuel cells, etc. Currently the literature presents numerous experimental studies on two-phase heat transfer in micro-channels, providing an extensive database that covers many different fluids and operating conditions. Among the noteworthy elements that have been reported in previous studies, is the sensitivity of micro-channel evaporators to oscillatory two-phase instabilities. These periodic fluctuations in flow and pressure drop either result from the presence of upstream compressibility, or are simply due to the interaction among parallel channels in multi-port systems. An oscillating flow presents singular characteristics that are expected to produce an effect on the local heat transfer mechanisms, and thus on the estimation of the two-phase heat transfer coefficients. The present investigation illustrates results for flow boiling of refrigerants R-134a, R-236fa, and R-245fa in a 510 {mu}m circular micro-channel, exposed to various degrees of oscillatory compressible volume instabilities. The data describe the main features of the fluctuations in the temperatures of the heated wall and fluid, and draw attention to the differences in the measured unstable time-averaged heat transfer coefficients with respect to those for stable flow boiling. (author)

Radiation and combined heat transfer in channels

International Nuclear Information System (INIS)

Tamonis, M.

1986-01-01

This book presents numerical methods of calculation of radiative and combined heat transfer in channel flows of radiating as well as nonradiating media. Results obtained in calculations for flow conditions of combustion products from organic fuel products are given and methods used in determining the spectral optical properties of molecular gases are analyzed. The book presents applications of heat transfer in solving problems. Topic covered are as follows: optical properties of molecular gases; transfer equations for combined heat transfer; experimental technique; convective heat transfer in heated gas flows; radiative heat transfer in gaseous media; combined heat transfer; and radiative and combined heat transfer in applied problems

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.)

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.

An acid-sensing ion channel from shark (Squalus acanthias) mediates transient and sustained responses to protons.

Science.gov (United States)

Springauf, Andreas; Gründer, Stefan

2010-03-01

Acid-sensing ion channels (ASICs) are proton-gated Na(+) channels. They are implicated in synaptic transmission, detection of painful acidosis, and possibly sour taste. The typical ASIC current is a transient, completely desensitizing current that can be blocked by the diuretic amiloride. ASICs are present in chordates but are absent in other animals. They have been cloned from urochordates, jawless vertebrates, cartilaginous shark and bony fish, from chicken and different mammals. Strikingly, all ASICs that have so far been characterized from urochordates, jawless vertebrates and shark are not gated by protons, suggesting that proton gating evolved relatively late in bony fish and that primitive ASICs had a different and unknown gating mechanism. Recently, amino acids that are crucial for the proton gating of rat ASIC1a have been identified. These residues are completely conserved in shark ASIC1b (sASIC1b), prompting us to re-evaluate the proton sensitivity of sASIC1b. Here we show that, contrary to previous findings, sASIC1b is indeed gated by protons with half-maximal activation at pH 6.0. sASIC1b desensitizes quickly but incompletely, efficiently encoding transient as well as sustained proton signals. Our results show that the conservation of the amino acids crucial for proton gating can predict proton sensitivity of an ASIC and increase our understanding of the evolution of ASICs.

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.

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.

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.

Proton radiography of petawatt-driven channel formation in a plasma gradient

Science.gov (United States)

Hill, Matthew; Sircombe, Nathan; Ramsay, Martin; Brown, Colin; Hobbs, Lauren; Allan, Peter; James, Steven; Norreys, Peter; Ratan, Naren; Ceurvorst, Luke

2015-11-01

Channel formation by ultra-intense laser pulses in underdense plasmas is a challenging simulation problem with direct relevance to many areas of current research. Recent experiments at the Orion laser facility have used high-energy proton radiography (>40 MeV) driven by a 1 ω petawatt beam to directly probe the interaction of another petawatt beam with a well-characterized plasma density gradient. The interaction plasma was generated using a 3 ω long-pulse beam and diagnosed using a 2 ω optical probe, simultaneously imaged onto four gated optical imagers and two streak cameras. The unique capabilities of the Orion facility allowed a comparison of the channels generated by intense 1 ω (1 μm, 100-500 J, 0.6 ps, 1021 W/cm2, f/3 parabola) and 2 ω (0.5 μm, 100 J, 0.6 ps, 1020 W/cm2, f/6 parabola) pulses. Proton radiographs of these channels are presented along with PIC simulations performed using the EPOCH code, supported by K- α measurements of hot electron beam divergence and magnetic spectrometer data. Together these provide a solid foundation for improvements to hydrodynamic and PIC simulations, further developing the predictive capabilities required to optimize future experiments.

Comparative evaluation of three heat transfer enhancement strategies in a grooved channel

Energy Technology Data Exchange (ETDEWEB)

Herman, C.; Kang, E. [Dept. of Mechanical Engineering, Johns Hopkins Univ., Baltimore, MD (United States)

2001-09-01

Results of a comparative evaluation of three heat transfer enhancement strategies for forced convection cooling of a parallel plate channel populated with heated blocks, representing electronic components mounted on printed circuit boards, are reported. Heat transfer in the reference geometry, the asymmetrically heated parallel plate channel, is compared with that for the basic grooved channel, and the same geometry enhanced by cylinders and vanes placed above the downstream edge of each heated block. In addition to conventional heat transfer and pressure drop measurements, holographic interferometry combined with high-speed cinematography was used to visualize the unsteady temperature fields in the self-sustained oscillatory flow. The locations of increased heat transfer within one channel periodicity depend on the enhancement technique applied, and were identified by analyzing the unsteady temperature distributions visualized by holographic interferometry. This approach allowed gaining insight into the mechanisms responsible for heat transfer enhancement. Experiments were conducted at moderate flow velocities in the laminar, transitional and turbulent flow regimes. Reynolds numbers were varied in the range Re = 200-6500, corresponding to flow velocities from 0.076 to 2.36 m/s. Flow oscillations were first observed between Re = 1050 and 1320 for the basic grooved channel, and around Re = 350 and 450 for the grooved channels equipped with cylinders and vanes, respectively. At Reynolds numbers above the onset of oscillations and in the transitional flow regime, heat transfer rates in the investigated grooved channels exceeded the performance of the reference geometry, the asymmetrically heated parallel plate channel. Heat transfer in the grooved channels enhanced with cylinders and vanes showed an increase by a factor of 1.2-1.8 and 1.5-3.5, respectively, when compared to data obtained for the basic grooved channel; however, the accompanying pressure drop penalties

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.

Moving protons with pendant amines: proton mobility in a nickel catalyst for oxidation of hydrogen.

Science.gov (United States)

O'Hagan, Molly; Shaw, Wendy J; Raugei, Simone; Chen, Shentan; Yang, Jenny Y; Kilgore, Uriah J; DuBois, Daniel L; Bullock, R Morris

2011-09-14

Proton transport is ubiquitous in chemical and biological processes, including the reduction of dioxygen to water, the reduction of CO(2) to formate, and the production/oxidation of hydrogen. In this work we describe intramolecular proton transfer between Ni and positioned pendant amines for the hydrogen oxidation electrocatalyst [Ni(P(Cy)(2)N(Bn)(2)H)(2)](2+) (P(Cy)(2)N(Bn)(2) = 1,5-dibenzyl-3,7-dicyclohexyl-1,5-diaza-3,7-diphosphacyclooctane). Rate constants are determined by variable-temperature one-dimensional NMR techniques and two-dimensional EXSY experiments. Computational studies provide insight into the details of the proton movement and energetics of these complexes. Intramolecular proton exchange processes are observed for two of the three experimentally observable isomers of the doubly protonated Ni(0) complex, [Ni(P(Cy)(2)N(Bn)(2)H)(2)](2+), which have N-H bonds but no Ni-H bonds. For these two isomers, with pendant amines positioned endo to the Ni, the rate constants for proton exchange range from 10(4) to 10(5) s(-1) at 25 °C, depending on isomer and solvent. No exchange is observed for protons on pendant amines positioned exo to the Ni. Analysis of the exchange as a function of temperature provides a barrier for proton exchange of ΔG(‡) = 11-12 kcal/mol for both isomers, with little dependence on solvent. Density functional theory calculations and molecular dynamics simulations support the experimental observations, suggesting metal-mediated intramolecular proton transfers between nitrogen atoms, with chair-to-boat isomerizations as the rate-limiting steps. Because of the fast rate of proton movement, this catalyst may be considered a metal center surrounded by a cloud of exchanging protons. The high intramolecular proton mobility provides information directly pertinent to the ability of pendant amines to accelerate proton transfers during catalysis of hydrogen oxidation. These results may also have broader implications for proton movement in

RFID Ownership Transfer with Positive Secrecy Capacity Channels

Directory of Open Access Journals (Sweden)

Jorge Munilla

2016-12-01

Full Text Available RFID ownership transfer protocols (OTPs transfer tag ownership rights. Recently, there has been considerable interest in such protocols; however, guaranteeing privacy for symmetric-key settings without trusted third parties (TTPs is a challenge still unresolved. In this paper, we address this issue and show that it can be solved by using channels with positive secrecy capacity. We implement these channels with noisy tags and provide practical values, thus proving that perfect secrecy is theoretically possible. We then define a communication model that captures spatiotemporal events and describe a first example of symmetric-key based OTP that: (i is formally secure in the proposed communication model and (ii achieves privacy with a noisy tag wiretap channel without TTPs.

Proton-beam propagation through wall-confined plasma channel stabilized against sausage instability

International Nuclear Information System (INIS)

Nakahama, Masao; Nemoto, Masahiro; Masugata, Katsumi; Ito, Michiaki; Matsui, Masao; Yatsui, Kiyoshi

1986-01-01

Experimental results are presented of proton-beam (energy ∼ 650 keV) propagation through wall-confined plasma channel that is stabilized against sausage instability by an externally-applied longitudinal magnetic field. Significant improvement of beam-propagation efficiency has been obtained of ∼ 70 % compared with the previous experiment of ∼ 55 % without the magnetic field. The propagation can also be available up to ∼ 30 % even in a non-propagation region in a non-stabilized channel. (author)

Mass transfer in horizontal flow channels with thermal gradients

International Nuclear Information System (INIS)

Bendrich, G.; Shemilt, L.W.

1997-01-01

Mass transfer to a wall of a horizontal rectangular channel reactor was investigated by the limiting current technique for Reynolds numbers ranging from 200 to 32000. Overall mass transfer coefficients at various mass transfer surface angles were obtained while the reactor was operated under isothermal and non-isothermal conditions. Dimensionless correlations were developed for isothermal flows from 25 to 55 o C and for non-isothermal flows with applied temperature differences up to 30 o C. In the laminar flow range natural convection dominated, but under turbulent conditions combined natural and forced convection prevailed. Mass transfer was approximately doubled under optimum selection of channel surface rotation, temperature gradient and flow rate. (author)

Subcooled flow boiling heat transfer from microporous surfaces in a small channel

International Nuclear Information System (INIS)

Yan, Sun; Li, Zhang; Hong, Xu; Xiaocheng, Zhong

2011-01-01

The continuously increasing requirement for high heat transfer rate in a compact space can be met by combining the small channel/microchannel and heat transfer enhancement methods during fluid subcooled flow boiling. In this paper, the sintered microporous coating, as an efficient means of enhancing nucleate boiling, was applied to a horizontal, rectangular small channel. Water flow boiling heat transfer characteristics from the small channel with/without the microporous coating were experimentally investigated. The small channel, even without the coating, presented flow boiling heat transfer enhancement at low vapor quality due to size effects of the channel. This enhancement was also verified by under-predictions from macro-scale correlations. In addition to the enhancement from the channel size, all six microporous coatings with various structural parameters were found to further enhance nucleate boiling significantly. Effects of the coating structural parameters, fluid mass flux and inlet subcooling were also investigated to identify the optimum condition for heat transfer enhancement. Under the optimum condition, the microporous coating could produce the heat transfer coefficients 2.7 times the smooth surface value in subcooled flow boiling and 3 times in saturated flow boiling. The combination of the microporous coating and small channel led to excellent heat transfer performance, and therefore was deemed to have promising application prospects in many areas such as air conditioning, chip cooling, refrigeration systems, and many others involving compact heat exchangers. (authors)

Molecular interactions involved in proton-dependent gating in KcsA potassium channels

Science.gov (United States)

Posson, David J.; Thompson, Ameer N.; McCoy, Jason G.

2013-01-01

The bacterial potassium channel KcsA is gated open by the binding of protons to amino acids on the intracellular side of the channel. We have identified, via channel mutagenesis and x-ray crystallography, two pH-sensing amino acids and a set of nearby residues involved in molecular interactions that influence gating. We found that the minimal mutation of one histidine (H25) and one glutamate (E118) near the cytoplasmic gate completely abolished pH-dependent gating. Mutation of nearby residues either alone or in pairs altered the channel’s response to pH. In addition, mutations of certain pairs of residues dramatically increased the energy barriers between the closed and open states. We proposed a Monod–Wyman–Changeux model for proton binding and pH-dependent gating in KcsA, where H25 is a “strong” sensor displaying a large shift in pKa between closed and open states, and E118 is a “weak” pH sensor. Modifying model parameters that are involved in either the intrinsic gating equilibrium or the pKa values of the pH-sensing residues was sufficient to capture the effects of all mutations. PMID:24218397

A proton wire and water channel revealed in the crystal structure of isatin hydrolase

DEFF Research Database (Denmark)

Bjerregaard-Andersen, Kaare; Sommer, Theis; Jensen, Jan Kristian

2014-01-01

to a novel family of metalloenzymes that include the bacterial kynurenine formamidase. The product state, mimicked by bound thioisatinate, reveals a water molecule that bridges the thioisatinate to a proton wire in an adjacent water channel and thus allows the proton released by the reaction to escape only...... when the product is formed. The functional proton wire present in IH-b represents a unique catalytic feature common to all hydrolases is here trapped and visualized for the first time. The local molecular environment required to coordinate thioisatinate allows stronger and more confident identification...

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)

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.

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.

Pressure control of a proton beam-irradiated water target through an internal flow channel-induced thermosyphon.

Science.gov (United States)

Hong, Bong Hwan; Jung, In Su

2017-07-01

A water target was designed to enhance cooling efficiency using a thermosyphon, which is a system that uses natural convection to induce heat exchange. Two water targets were fabricated: a square target without any flow channel and a target with a flow channel design to induce a thermosyphon mechanism. These two targets had the same internal volume of 8 ml. First, visualization experiments were performed to observe the internal flow by natural convection. Subsequently, an experiment was conducted to compare the cooling performance of both water targets by measuring the temperature and pressure. A 30-MeV proton beam with a beam current of 20 μA was used to irradiate both targets. Consequently, the target with an internal flow channel had a lower mean temperature and a 50% pressure drop compared to the target without a flow channel during proton beam irradiation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Effect of rotation on convective mass transfer in rotating channels

International Nuclear Information System (INIS)

Pharoah, J.G.; Djilali, N.

2002-01-01

Laminar flow and mass transfer in rotating channels is investigated in the context of centrifugal membrane separation. The effect of orientation with respect to the rotational axis is examined for rectangular channels of aspect ratio 3 and the Rossby number is varied from 0.3 to 20.9. Both Ro and the channel orientation are found to have a significant effect on the flow. Mass transfer calculations corresponding to reverse osmosis desalination are carried out at various operating pressures and all rotating cases exhibit significant process enhancements at relatively low rotation rates. Finally, while it is common in the membrane literature to correlate mass transfer performance with membrane shear rates this is shown not to be valid in the cases presented herein. (author)

Supercritical heat transfer in an annular channel with external heating

International Nuclear Information System (INIS)

Remizov, O.V.; Gal'chenko, Eh.F.; Shurkin, N.G.; Sergeev, V.V.

1980-01-01

Results are presented of experimental studies of the burnout heat transfer in a 32x28x3000 mm annular channel with a uniform distribution of a heat flow at pressures of 6.9-19.6 MPa and mass rates of 350-1000 kg/m 2 xs. The heating is electrical, external, one-sided. It is shown that dependencies of the heat-transfer coefficient on rated parameters in the annular channel and tube are similar. An empirical equation has been obtained for the calculation of the burnout heat transfer in the annual channels with external heating in the following range: pressure, 6.9 -13.7 MPa; mass rate 350-700 kg/m 2 xs, and steam content ranging from Xsub(crit) to 1

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)

Observation and comparative analysis of proton beam extraction or collimation by different planar channels of a bent crystal

Directory of Open Access Journals (Sweden)

A. G. Afonin

2012-08-01

Full Text Available In the experiment the efficiency of the 50 GeV proton beam extraction from accelerator by means of a bent crystal as a function of crystal orientation was measured. This allowed one to make a comparative analysis of efficiencies of high-energy protons deflection by different crystal atomic planes with different values of the electrostatic field. The results of simulation of high-energy protons deflection by means of crystal atomic planes and crystal atomic strings are also presented in the article. In the case of planar channeling the simulation shows a good agreement with experimental data. In the case of proton motion in the regime of stochastic scattering by bent atomic strings the simulation shows that angles of particle deflection are much greater than the critical channeling angle.

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.

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.)

Sausage instability in a proton-beam transport through wall-confined plasma channel

International Nuclear Information System (INIS)

Yamada, Tetsuo; Masugata, Katsumi; Matsui, Masao; Yatsui, Kiyoshi

1983-01-01

An instability observed previously in a 800-keV of proton-beam transport through a wall-confined, z-discharged plasma channel (1-m long) has been identified as a sausage type from measurements made using an image converter campera. Clear evidence of the sausage instability has been obtained from the streak and framing photographs. When the instability grows with time, the wavelength tends to increase. The pinch velocity of the channel has also been measured in a parameter space, which gives reasonable agreement with the existing theory. (author)

Experiment on transient heat transfer in closed narrow channel

International Nuclear Information System (INIS)

Ochiai, Masaaki

1985-01-01

Heat transfer coefficients and transient pressures in closed narrow channels were obtained experimentally, in order to assess the gap heat transfer models in the computer code WTRLGD which were devised to analyze the internal pressure behavior of waterlogged fuel rods. Gap widths of channels are 0.1--0.5mm to simulate the gap region of waterlogged fuel rods, and test fluids are water (7--89.2 0 C) and Freon-113 (9.2 0 C). The results show that the heater temperature and the pressure measured in the experiments without the DNB occurrence are simulated fairly well by the calculational model of WTRLGD where the heat transfer in a closed narrow channel is evaluated with one-dimensional transient thermal conduction equation and Jens and Lottes' correlation for nucleate boiling. Consequently, it is also suggested that the above equations are available for evaluation of heat flux from fuel to internal water of waterlogged fuel rods. The film boiling heat transfer coefficient was in the same order of that evaluated by Bromley's correlation and the DNB heat flux was smaller than that obtained in quasi-steady experiments with ordinary systems, although the experimental data for them were not enough. (author)

A Search for universal extra dimensions in the multi-lepton channel from proton anti-proton collisions at √s = 1.8 TeV

Energy Technology Data Exchange (ETDEWEB)

Lin, Chun [Yale Univ., New Haven, CT (United States)

2005-12-01

In this thesis we present the results of a search for Universal Extra Dimensions (UED) with compactification radius near the TeV scale in the multi-lepton channel from proton-antiproton collisions at center-of-mass energy of 1.8 TeV at the Fermi National Accelerator Laboratory. This is the first UED search in the multi-lepton channel performed at the Tevatron.

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

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.

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

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.

Natural convection heat transfer between vertical channel with flow resistance at the lower end

International Nuclear Information System (INIS)

Iwamoto, S.; Nishimura, S.; Ishihara, I.

2003-01-01

For natural convection in the geometrically complicated channel, the convection flow is suppressed by flow resistance due to such channel itself and the lopsided flow may take place. This could result in serious influences on the heat transfer in the channel. In order to investigate fundamentally the natural convection flow and heat transfer in such the channel, the vertical channel in which wall was heated with uniform heat flux and the flow resistance was given by small clearance between the lower end of channel and a wide horizontal floor. Flow pattern was observed by illuminating smoke filled in the channel and heat transfer rate was measured. (author)

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....

Construction and validation of a homology model of the human voltage-gated proton channel hHV1.

Science.gov (United States)

Kulleperuma, Kethika; Smith, Susan M E; Morgan, Deri; Musset, Boris; Holyoake, John; Chakrabarti, Nilmadhab; Cherny, Vladimir V; DeCoursey, Thomas E; Pomès, Régis

2013-04-01

The topological similarity of voltage-gated proton channels (H(V)1s) to the voltage-sensing domain (VSD) of other voltage-gated ion channels raises the central question of whether H(V)1s have a similar structure. We present the construction and validation of a homology model of the human H(V)1 (hH(V)1). Multiple structural alignment was used to construct structural models of the open (proton-conducting) state of hH(V)1 by exploiting the homology of hH(V)1 with VSDs of K(+) and Na(+) channels of known three-dimensional structure. The comparative assessment of structural stability of the homology models and their VSD templates was performed using massively repeated molecular dynamics simulations in which the proteins were allowed to relax from their initial conformation in an explicit membrane mimetic. The analysis of structural deviations from the initial conformation based on up to 125 repeats of 100-ns simulations for each system reveals structural features consistently retained in the homology models and leads to a consensus structural model for hH(V)1 in which well-defined external and internal salt-bridge networks stabilize the open state. The structural and electrostatic properties of this open-state model are compatible with proton translocation and offer an explanation for the reversal of charge selectivity in neutral mutants of Asp(112). Furthermore, these structural properties are consistent with experimental accessibility data, providing a valuable basis for further structural and functional studies of hH(V)1. Each Arg residue in the S4 helix of hH(V)1 was replaced by His to test accessibility using Zn(2+) as a probe. The two outermost Arg residues in S4 were accessible to external solution, whereas the innermost one was accessible only to the internal solution. Both modeling and experimental data indicate that in the open state, Arg(211), the third Arg residue in the S4 helix in hH(V)1, remains accessible to the internal solution and is located near the

Investigation of Heat Transfer in Mini Channels using Planar Laser Induced Fluorescence

DEFF Research Database (Denmark)

Bøgild, Morten Ryge; Poulsen, Jonas Lundsted; Rath, Emil Zacho

2012-01-01

In this paper an experimental investigation of the heat transfer in mini channels with a hydraulic diameter of 889 m is conducted. The method used is planar laser induceduorescence (PLIF), which uses the principle of laser excitation of rhodamine B in water. The goal of this study is to validate...... the applicability of PLIF to determine the convective heat transfer coecient in mini channels against conventional correlations of the convective heat transfer coecient. The applicability of the conventional theory in micro and mini channels has been discussed by several researchers, but to the authors knowledge...

Relaxation of axially confined 400 GeV/c protons to planar channeling in a bent crystal

International Nuclear Information System (INIS)

Bandiera, L.; Mazzolari, A.; Bagli, E.; Germogli, G.; Guidi, V.; Sytov, A.; Kirillin, I.V.; Shul'ga, N.F.; Berra, A.; Lietti, D.; Prest, M.; De Salvador, D.; Vallazza, E.

2016-01-01

An investigation on the mechanism of relaxation of axially confined 400 GeV/c protons to planar channeling in a bent crystal was carried out at the extracted line H8 from CERN Super Proton Synchrotron. The experimental results were critically compared to computer simulations, showing a good agreement. We identified a necessary condition for the exploitation of axial confinement or its relaxation for particle beam manipulation in high-energy accelerators. We introduce the idea of using a short bent crystal, aligned with one of its main axis to the beam direction, as a beam steerer or a beam splitter with adjustable intensity in the field of particle accelerators. In particular, in the latter case, a complete relaxation from axial confinement to planar channeling takes place, resulting in beam splitting into the two strongest skew planar channels. (orig.)

Relaxation of axially confined 400 GeV/c protons to planar channeling in a bent crystal

Energy Technology Data Exchange (ETDEWEB)

Bandiera, L.; Mazzolari, A.; Bagli, E.; Germogli, G.; Guidi, V. [Universita di Ferrara, Dipartimento di Fisica, Ferrara (Italy); INFN, Ferrara (Italy); Sytov, A. [Universita di Ferrara, Dipartimento di Fisica, Ferrara (Italy); Belarusian State University, Research Institute for Nuclear Problems, Minsk (Belarus); INFN, Ferrara (Italy); Kirillin, I.V. [National Science Center ' ' Kharkov Institute of Physics and Technology' ' , Akhiezer Institute for Theoretical Physics, Kharkov (Ukraine); Shul' ga, N.F. [National Science Center ' ' Kharkov Institute of Physics and Technology' ' , Akhiezer Institute for Theoretical Physics, Kharkov (Ukraine); V.N. Karazin Kharkov National University, Kharkov (Ukraine); Berra, A.; Lietti, D.; Prest, M. [Universita dell' Insubria, Como (Italy); INFN Sezione di Milano Bicocca, Milan (Italy); De Salvador, D. [INFN Laboratori Nazionali di Legnaro, Legnaro (Italy); Universita di Padova, Dipartimento di Fisica, Padua (Italy); Vallazza, E. [INFN Sezione di Trieste, Trieste (Italy)

2016-02-15

An investigation on the mechanism of relaxation of axially confined 400 GeV/c protons to planar channeling in a bent crystal was carried out at the extracted line H8 from CERN Super Proton Synchrotron. The experimental results were critically compared to computer simulations, showing a good agreement. We identified a necessary condition for the exploitation of axial confinement or its relaxation for particle beam manipulation in high-energy accelerators. We introduce the idea of using a short bent crystal, aligned with one of its main axis to the beam direction, as a beam steerer or a beam splitter with adjustable intensity in the field of particle accelerators. In particular, in the latter case, a complete relaxation from axial confinement to planar channeling takes place, resulting in beam splitting into the two strongest skew planar channels. (orig.)

Fusion and particle transfer around the Coulomb-Barrier in intermediate systems

International Nuclear Information System (INIS)

Pascholati, P.R.

1989-01-01

The most important characteristics of fusion reactions below and around the Coulomb-barrier are summarized. Experimental fusion cross sections for typical systems are discussed and compared with current formulae obtained from semi-classical and quantum tunneling approaches. The influence of nucleons transfer in the enhancement of the fusion cross section below the Coulomb-barrier is also shown. Sub-barrier fusion cross sections for the systems 35,37 Cl + 58,64 Ni and 33 S + 90,91,92 Zr, and near-barrier cross sections of all important transfer channels have been measured using the XTU-TANDEM at Legnaro, Italy. In 35,37 Cl + 58,64 Ni systems, the motivation further investigated was the influence of the valence proton in the enhancement of the sub-barrier fusion cross section. The data are discussed in comparison with the similar data of 34,36 S + 58,64 Ni with the aim of revealing the influence of coupled proton transfer channels. Calculations were performed using the simplified coupled channel code CCFUS including ''pick-up'' of one and two neutrons and ''stripping'' of two neutrons channels. Signatures of positive Q-values transfer channels coupled to fusion were clearly identified. For the 33 S + 90,91,92 Zr systems taking into account the coupling effects between transfer and fusion and using the semi-classical approach, transfer form-factors were extracted and succesfully employed to described the isotopic effects in fusion enhancement. (Author) [es

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 *.

Investigations on post-dryout heat transfer in bilaterally heated annular channels

International Nuclear Information System (INIS)

Tian, W.X.; Qiu, S.Z.; Jia, D.N.

2006-01-01

Post-dryout heat transfer in bilaterally heated vertical narrow annular channels with 1.0, 1.5 and 2.0 mm gap size has been experimentally investigated with deionized water under the condition of pressure ranging from 1.38 to 5.9 MPa and low mass flow rate from 42.9 to 150.2 kg/m 2 s. The experimental data was compared with well known empirical correlations including Groeneveld, Mattson, etc., and none of them gave an ideal prediction. Theoretical investigations were also carried out on post-dryout heat transfer in annular channels. Based on analysis of heat exchange processes arising among the droplets, the vapor and two tube walls of annular channel, a non-equilibrium mechanistic heat transfer model was developed. Comparison indicated that the present model prediction showed a good agreement with our experimental data. Theoretical calculation result showed that the forced convective heat transfer between the heated wall and vapor dominate the overall heat transfer. The heat transfer caused by the droplets direct contact to the wall and the interfacial convection/evaporation of droplets in superheated vapors also had an indispensable contribution. The radiation heat transfer would be neglected because of its small contribution (less than 0.11%) to the total heat transfer

Quantum-state transfer through long-range correlated disordered channels

Science.gov (United States)

Almeida, Guilherme M. A.; de Moura, Francisco A. B. F.; Lyra, Marcelo L.

2018-05-01

We study quantum-state transfer in XX spin-1/2 chains where both communicating spins are weakly coupled to a channel featuring disordered on-site magnetic fields. Fluctuations are modeled by long-range correlated sequences with self-similar profile obeying a power-law spectrum. We show that the channel is able to perform almost perfect quantum-state transmissions even in the presence of significant amounts of disorder provided the degree of those correlations is strong enough, with the cost of having long transfer times and unavoidable timing errors. Still, we show that the lack of mirror symmetry in the channel does not affect much the likelihood of having high-quality outcomes. Our results suggest that coexistence between localized and delocalized states can diminish effects of static perturbations in solid-state devices for quantum communication.

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

Optimal inequalities for the subtraction functions of the proton Compton scattering dispersion theory

International Nuclear Information System (INIS)

Caprini, I.

1982-06-01

Upper and lower bounds upon the subtraction functions required in the dispersion theory of the proton Compton process are derived in a framework wbich optimally exploits the gauge invariance, the fixed-t analyticity and the s-u crossing properties of the scattering amplitudes, together with the consequences of the s, u-channel unitarity. The bounds, which are expressed only in terms of measurable s, u-channel physical quantities, without any reference to model dependent annihilation channel contributions, appear to be quite restrictive for some values of the momentum transfer t. The results are significant for removing the sign ambiguity of the pion decay constant. Fsub(p) and for the estimation of the electromagnetic polarizabilities of the proton. (author)

Pado, a fluorescent protein with proton channel activity can optically monitor membrane potential, intracellular pH, and map gap junctions.

Science.gov (United States)

Kang, Bok Eum; Baker, Bradley J

2016-04-04

An in silico search strategy was developed to identify potential voltage-sensing domains (VSD) for the development of genetically encoded voltage indicators (GEVIs). Using a conserved charge distribution in the S2 α-helix, a single in silico search yielded most voltage-sensing proteins including voltage-gated potassium channels, voltage-gated calcium channels, voltage-gated sodium channels, voltage-gated proton channels, and voltage-sensing phosphatases from organisms ranging from mammals to bacteria and plants. A GEVI utilizing the VSD from a voltage-gated proton channel identified from that search was able to optically report changes in membrane potential. In addition this sensor was capable of manipulating the internal pH while simultaneously reporting that change optically since it maintains the voltage-gated proton channel activity of the VSD. Biophysical characterization of this GEVI, Pado, demonstrated that the voltage-dependent signal was distinct from the pH-dependent signal and was dependent on the movement of the S4 α-helix. Further investigation into the mechanism of the voltage-dependent optical signal revealed that inhibiting the dimerization of the fluorescent protein greatly reduced the optical signal. Dimerization of the FP thereby enabled the movement of the S4 α-helix to mediate a fluorescent response.

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.

Evaluation of correlations of flow boiling heat transfer of R22 in horizontal channels.

Science.gov (United States)

Zhou, Zhanru; Fang, Xiande; Li, Dingkun

2013-01-01

The calculation of two-phase flow boiling heat transfer of R22 in channels is required in a variety of applications, such as chemical process cooling systems, refrigeration, and air conditioning. A number of correlations for flow boiling heat transfer in channels have been proposed. This work evaluates the existing correlations for flow boiling heat transfer coefficient with 1669 experimental data points of flow boiling heat transfer of R22 collected from 18 published papers. The top two correlations for R22 are those of Liu and Winterton (1991) and Fang (2013), with the mean absolute deviation of 32.7% and 32.8%, respectively. More studies should be carried out to develop better ones. Effects of channel dimension and vapor quality on heat transfer are analyzed, and the results provide valuable information for further research in the correlation of two-phase flow boiling heat transfer of R22 in channels.

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.

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

Forced convection heat transfer of steam in a square ribbed channel

Energy Technology Data Exchange (ETDEWEB)

Liu, Jiazeng; Gao, Jianmin; Gao, Tieyu [Xi' an Jiaotong University, Shaanxi (China)

2012-04-15

An experimental study of heat transfer characteristics of steam in a square channel (simulating a gas turbine blade cooling passage) with two opposite surfaces roughened by 60 deg parallel ribs was performed. The ranges of key governing parameters were: Reynolds numbers (Re) based on the channel hydraulic diameter (30000-140000), entry gauge pressure (0.2Mpa-0.5Mpa), heat flux of heat transfer surface area (5kWm{sup -2}-20kWm{sup -2}), and steam superheat (13 .deg. C-51 .deg. C). The test channel length was 1000mm, while the rib spacing (p/e) was 10, and the ratio of rib height (e) to hydraulic diameter (D) was 0.048. The test channel was heated by passing current through stainless steel walls instrumented with thermocouples. The local heat transfer coefficients on the ribbed wall from the channel entrance to the fully developed regions were measured. The semi-empirical correlation was fitted out by using the average Nusselt numbers in the fully developed region to cover the range of Reynolds number. The correlation can be used in the design of new generation of gas turbine blade cooled by steam.

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.

Influence of the boundary conditions on heat and mass transfer in spacer-filled channels

Science.gov (United States)

Ciofalo, M.; La Cerva, M. F.; Di Liberto, M.; Tamburini, A.

2017-11-01

The purpose of this study is to discuss some problems which arise in heat or mass transfer in complex channels, with special reference to the spacer-filled channels adopted in membrane processes. Among the issues addressed are the consistent definition of local and mean heat or mass transfer coefficients; the influence of the wall boundary conditions; the influence of one-side versus two-side heat/mass transfer. Most of the results discussed were obtained by finite volume CFD simulations concerning heat transfer in Membrane Distillation or mass transfer in Electrodialysis and Reverse Electrodialysis, but many of the conclusions apply also to different processes involving geometrically complex channels

Bioinspired Ultrastrong Solid Electrolytes with Fast Proton Conduction along 2D Channels.

Science.gov (United States)

He, Guangwei; Xu, Mingzhao; Zhao, Jing; Jiang, Shengtao; Wang, Shaofei; Li, Zhen; He, Xueyi; Huang, Tong; Cao, Moyuan; Wu, Hong; Guiver, Michael D; Jiang, Zhongyi

2017-07-01

Solid electrolytes have attracted much attention due to their great prospects in a number of energy- and environment-related applications including fuel cells. Fast ion transport and superior mechanical properties of solid electrolytes are both of critical significance for these devices to operate with high efficiency and long-term stability. To address a common tradeoff relationship between ionic conductivity and mechanical properties, electrolyte membranes with proton-conducting 2D channels and nacre-inspired architecture are reported. An unprecedented combination of high proton conductivity (326 mS cm -1 at 80 °C) and superior mechanical properties (tensile strength of 250 MPa) are achieved due to the integration of exceptionally continuous 2D channels and nacre-inspired brick-and-mortar architecture into one materials system. Moreover, the membrane exhibits higher power density than Nafion 212 membrane, but with a comparative weight of only ≈0.1, indicating potential savings in system weight and cost. Considering the extraordinary properties and independent tunability of ion conduction and mechanical properties, this bioinspired approach may pave the way for the design of next-generation high-performance solid electrolytes with nacre-like architecture. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Energy distribution measurements of 300 keV transmitted protons at the axial-to-planar channeling transition in silicon

International Nuclear Information System (INIS)

Bulgakov, Yu.V.; Lenkeit, K.; Stolle, R.

1983-01-01

The energy distribution of protons with initial energy of 300 keV which passed through a 0.76 μm thick Si monocrystal film was measured under the conditions of transition from the axial to planar (110) channeling. The experimental angular dependences of the transparency coefficient and of the first three moments of the energy distributions (energy loss, straggling, and skewness) for 300 keV protons are shown. The shape of curves are discussed explaining the resonance dechanneling effect and the non-monotonic behaviour of transparency in the case of the axial-to-planar channeling transition

Study on Boiling Heat Transfer Phenomenon in Micro-channels

Energy Technology Data Exchange (ETDEWEB)

Jeong, Namgyun [Inha Technical College, Incheon (Korea, Republic of)

2017-09-15

Recently, efficient heat dissipation has become necessary because of the miniaturization of devices, and research on boiling on micro-channels has attracted attention. However, in the case of micro-channels, the friction coefficient and heat transfer characteristics are different from those in macro-channels. This leads to large errors in the micro scale results, when compared to correlations derived from the macro scale. In addition, due to the complexity of the mechanism, the boiling phenomenon in micro-channels cannot be approached only by experimental and theoretical methods. Therefore, numerical methods should be utilized as well, to supplement these methods. However, most numerical studies have been conducted on macro-channels. In this study, we applied the lattice Boltzmann method, proposed as an alternative numerical tool to simulate the boiling phenomenon in the micro-channel, and predicted the bubble growth process in the channel.

Testing quantum chromodynamics in anti-proton reactions

International Nuclear Information System (INIS)

Brodsky, S.J.

1987-10-01

An experimental program with anti-protons at intermediate energy can serve as an important testing ground for QCD. Detailed predictions for exclusive cross sections at large momentum transfer based on perturbative QCD and the QCD sum rule form of the proton distribution amplitude are available for anti p p → γγ for both real and virtual photons. Meson-pair and lepton-pair final states also give sensitive tests of the theory. The production of charmed hadrons in exclusive anti p p channels may have a non-negligible cross section. Anti-proton interactions in a nucleus, particularly J/psi production, can play an important role in clarifying fundamental QCD issues, such as color transparency, critical length phenomena, and the validity of the reduced nuclear amplitude phenomenology

A system for monitoring the radiation effects of a proton linear accelerator

Energy Technology Data Exchange (ETDEWEB)

Skorkin, V. M., E-mail: skorkin@inr.ru; Belyanski, K. L.; Skorkin, A. V. [Russian Academy of Sciences, Institute for Nuclear Research (Russian Federation)

2016-12-15

The system for real-time monitoring of radioactivity of a high-current proton linear accelerator detects secondary neutron emission from proton beam losses in transport channels and measures the activity of radionuclides in gas and aerosol emissions and the radiation background in the environment affected by a linear accelerator. The data provided by gamma, beta, and neutron detectors are transferred over a computer network to the central server. The system allows one to monitor proton beam losses, the activity of gas and aerosol emissions, and the radiation emission level of a linear accelerator in operation.

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.

From membrane tension to channel gating: A principal energy transfer mechanism for mechanosensitive channels.

Science.gov (United States)

Zhang, Xuejun C; Liu, Zhenfeng; Li, Jie

2016-11-01

Mechanosensitive (MS) channels are evolutionarily conserved membrane proteins that play essential roles in multiple cellular processes, including sensing mechanical forces and regulating osmotic pressure. Bacterial MscL and MscS are two prototypes of MS channels. Numerous structural studies, in combination with biochemical and cellular data, provide valuable insights into the mechanism of energy transfer from membrane tension to gating of the channel. We discuss these data in a unified two-state model of thermodynamics. In addition, we propose a lipid diffusion-mediated mechanism to explain the adaptation phenomenon of MscS. © 2016 The Protein Society.

Radiation heat transfer within an open-cycle MHD generator channel

Science.gov (United States)

Delil, A. A. M.

1983-05-01

Radiation heat transfer in an MHD generator was modeled using the Sparrow and Cess model for radiation in an emitting, absorbing and scattering medium. The resulting general equations can be considerably reduced by introducing simplifying approximations for the channel and MHD gas properties. The simplifications lead to an engineering model, which is very useful for one-dimensional channel flow approximation. The model can estimate thermo-optical MHD gas properties, which can be substituted in the energy equation. The model considers the contribution of solid particles in the MHD gas to radiation heat transfer, considerable in coal-fired closed cycle MHD generators. The modeling is applicable also for other types of flow at elevated temperatures, where radiation heat transfer is an important quantity.

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

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.

Flow field optimization for proton exchange membrane fuel cells with varying channel heights and widths

International Nuclear Information System (INIS)

Wang Xiaodong; Huang Yuxian; Cheng, C.-H.; Jang, J.-Y.; Lee, D.-J.; Yan, W.-M.; Su Ay

2009-01-01

The optimal cathode flow field design of a single serpentine proton exchange membrane fuel cell is obtained by adopting a combined optimization procedure including a simplified conjugate-gradient method (SCGM) and a completely three-dimensional, two-phase, non-isothermal fuel cell model. The cell output power density P cell is the objective function to be maximized with channel heights, H 1 -H 5 , and channel widths, W 2 -W 5 as search variables. The optimal design has tapered channels 1, 3 and 4, and diverging channels 2 and 5, producing 22.51% increment compared with the basic design with all heights and widths setting as 1 mm. Reduced channel heights of channels 2-4 significantly enhance sub-rib convection to effectively transport oxygen to and liquid water out of diffusion layer. The final diverging channel prevents significant leakage of fuel to outlet via sub-rib convection from channel 4. Near-optimal design without huge loss in cell performance but is easily manufactured is discussed.

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.

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.

Recent progress in computational approaches to studying the M2 proton channel and its implication to drug design against influenza viruses.

Science.gov (United States)

Du, Qi-Shi; Huang, Ri-Bo

2012-05-01

For quite a long period of time in history, many intense efforts have been made to determine the 3D (three-dimensional) structure of the M2 proton channel. The reason why the M2 proton channel has attracted so many attentions is because (1) it is the key for really understanding the life cycle of influenza viruses, and (2) it is indispensable for conducting rational drug design against the flu viruses. Recently, the long-sough 3D structures of the M2 proton channels for both influenza A and B viruses were consecutively successfully determined by the high-resolution NMR spectroscopy (Schnell J.R. and Chou, J.J., Nature, 2008, 451: 591-595; Wang, J., Pielak, R.M., McClintock, M.A., and Chou, J.J., Nature Structural & Molecular Biology, 2009,16: 1267-1271). Such a milestone work has provided a solid structural basis for in-depth understanding the action mechanism of the M2 channel and rationally designing effective drugs against influenza viruses. This review is devoted to, with the focus on the M2 proton channel of influenza A, addressing a series of relevant problems, such as how to correctly understand the novel allosteric inhibition mechanism inferred from the NMR structure that is completely different from the traditional view, what the possible impacts are to the previous functional studies in this area, and what kind of new strategy can be stimulated for drug development against influenza.

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

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.

Quantum-mechanical analysis of amino acid residues function in the proton transport during F0F1-ATP synthase catalytic cycle

Science.gov (United States)

Ivontsin, L. A.; Mashkovtseva, E. V.; Nartsissov, Ya R.

2017-11-01

Implications of quantum-mechanical approach to the description of proton transport in biological systems are a tempting subject for an overlapping of fundamental physics and biology. The model of proton transport through the integrated membrane enzyme FoF1-ATP synthase responsible for ATP synthesis was developed. The estimation of the mathematical expectation of the proton transfer time through the half-channel was performed. Observed set of proton pathways through the inlet half-channel showed the nanosecond timescale highly dependable of some amino acid residues. There were proposed two types of crucial amino acids: critically localized (His245) and being a part of energy conserving system (Asp119).

Numerical investigation of heat transfer in parallel channels with water at supercritical pressure.

Science.gov (United States)

Shitsi, Edward; Kofi Debrah, Seth; Yao Agbodemegbe, Vincent; Ampomah-Amoako, Emmanuel

2017-11-01

Thermal phenomena such as heat transfer enhancement, heat transfer deterioration, and flow instability observed at supercritical pressures as a result of fluid property variations have the potential to affect the safety of design and operation of Supercritical Water-cooled Reactor SCWR, and also challenge the capabilities of both heat transfer correlations and Computational Fluid Dynamics CFD physical models. These phenomena observed at supercritical pressures need to be thoroughly investigated. An experimental study was carried out by Xi to investigate flow instability in parallel channels at supercritical pressures under different mass flow rates, pressures, and axial power shapes. Experimental data on flow instability at inlet of the heated channels were obtained but no heat transfer data along the axial length was obtained. This numerical study used 3D numerical tool STAR-CCM+ to investigate heat transfer at supercritical pressures along the axial lengths of the parallel channels with water ahead of experimental data. Homogeneous axial power shape HAPS was adopted and the heating powers adopted in this work were below the experimental threshold heating powers obtained for HAPS by Xi. The results show that the Fluid Centre-line Temperature FCLT increased linearly below and above the PCT region, but flattened at the PCT region for all the system parameters considered. The inlet temperature, heating power, pressure, gravity and mass flow rate have effects on WT (wall temperature) values in the NHT (normal heat transfer), EHT (enhanced heat transfer), DHT (deteriorated heat transfer) and recovery from DHT regions. While variation of all other system parameters in the EHT and PCT regions showed no significant difference in the WT and FCLT values respectively, the WT and FCLT values respectively increased with pressure in these regions. For most of the system parameters considered, the FCLT and WT values obtained in the two channels were nearly the same. The

Numerical investigation of heat transfer in parallel channels with water at supercritical pressure

Directory of Open Access Journals (Sweden)

Edward Shitsi

2017-11-01

Full Text Available Thermal phenomena such as heat transfer enhancement, heat transfer deterioration, and flow instability observed at supercritical pressures as a result of fluid property variations have the potential to affect the safety of design and operation of Supercritical Water-cooled Reactor SCWR, and also challenge the capabilities of both heat transfer correlations and Computational Fluid Dynamics CFD physical models. These phenomena observed at supercritical pressures need to be thoroughly investigated.An experimental study was carried out by Xi to investigate flow instability in parallel channels at supercritical pressures under different mass flow rates, pressures, and axial power shapes. Experimental data on flow instability at inlet of the heated channels were obtained but no heat transfer data along the axial length was obtained. This numerical study used 3D numerical tool STAR-CCM+ to investigate heat transfer at supercritical pressures along the axial lengths of the parallel channels with water ahead of experimental data. Homogeneous axial power shape HAPS was adopted and the heating powers adopted in this work were below the experimental threshold heating powers obtained for HAPS by Xi. The results show that the Fluid Centre-line Temperature FCLT increased linearly below and above the PCT region, but flattened at the PCT region for all the system parameters considered. The inlet temperature, heating power, pressure, gravity and mass flow rate have effects on WT (wall temperature values in the NHT (normal heat transfer, EHT (enhanced heat transfer, DHT (deteriorated heat transfer and recovery from DHT regions. While variation of all other system parameters in the EHT and PCT regions showed no significant difference in the WT and FCLT values respectively, the WT and FCLT values respectively increased with pressure in these regions. For most of the system parameters considered, the FCLT and WT values obtained in the two channels were nearly the

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

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.

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

Model independent dispersion approach to proton Compton scattering

International Nuclear Information System (INIS)

Caprini, I.; Radescu, E.E.

1980-12-01

The proton Compton scattering at low and intermediate energies is studied by means of a dispersion framework which exploits in an optimal way the (fixed momentum transfer) analyticity properties of the amplitudes in conjunction with the consequences of the (s-channel) unitarity. The mathematical background of the work consists of methods specific to boundary value problems for analytic vector-valued functions and interpolation theory. In comparison with previous related work, the external problems to be solved now are much more difficult because of the inclusion of the photoproduction input and also lead to additional computational complications. The lower bounds on the differential cross-section, obtained without any reference to subtractions and annihilation channel contributions, appear sufficiently restrictive to evidentiate rigorously some inconsistencies between results of single pion photoproduction multipole extractions and proton Compton scattering data. (author)

Characterization of Crystals for Steering of Protons through Channelling in Hadronic Accelerators

CERN Document Server

Guidi, V; Boscolo-Marchi, E; Carnera, A; Chesnokov, Yu A; Della Mea, G; De Salvador, D; Fiorini, M; Ivanov, Y M; Martinelli, G; Mazzolari, A; Milan, E; Milan, R; Sambo, A; Scandale, Walter; Todros, S; Vomiero, A

2006-01-01

Channeling of relativistic particles through a crystal may be useful for many applications in accelerators, and particularly for collimation in hadronic colliders. Efficiency proved to be dependent on the state of the crystal surface and hence on the method used for preparation. We investigated the morphology and structure of the surface of the samples that have been used in accelerators with high efficiency. We found that crystal fabrication by only mechanical methods (dicing, lapping, and others) leads to a superficial damaged layer, which is correlated to performance limitation in accelerators. A planar chemical etching was studied and applied in order to remove the superficial damaged layer. RBS channeling analysis with low-energy protons and 4He+ highlighted better crystal perfection at surface, as a result of the etching. A protocol for preparation and characterization of crystal for channelling has been developed, which may be of interest for reliable operation with crystals in accelerators.

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...

A statistical analysis of volatile organic compounds observed during the TEXAQS2000 air quality study at LaPorte, Tx, using proton-transfer-reaction mass spectrometry

International Nuclear Information System (INIS)

Kuster, B.; Williams, E.; Fehsenfeld, F.; Jobson, T.; Fall, R.; Lindinger, W.; Karl, T.

2002-01-01

Statistical analysis of online VOC measurements obtained by proton-transfer-reaction mass spectrometry (PTR-MS) during the TEXAQS2000 intensive period is presented. The experiment was based at the La Porte site, near the Houston ship channel (HSC), and deployed for continuous long-term monitoring. Multivariate techniques helped to identify various VOC sources in the vicinity of HSC and distinguish between different anthropogenic emissions. An assessment is given of the selectivity and interpretation of mass scans from this online technique in complex urban and industrial VOC matrix. (author)

Heat transfer and friction characteristics in steam cooled rectangular channels with rib turbulators

Energy Technology Data Exchange (ETDEWEB)

Gong, Jianying; Gao, Tieyu; Li, Guojun [Xi' an Jiaotong University, Xi' an (China)

2014-01-15

We studied the heat transfer and friction characteristics in steam-cooled rectangular channels with rib turbulators on W side or H side walls in the Reynolds number (Re) range of 10000-80000. Each of the test channels was welded by four stainless steel plates to simulate the actual geometry and heat transfer structure of blade/vane internal cooling passage. The length of the channel L was 1000 mm, the cross section of the channel was 40 mm X 80 mm, and the pitch-to-rib height ratio p/e was kept at 10. The channel blockage ratio (W/H) was 0.047. Results showed that the Nusselt number (Nu) distributions displayed different trends at the entrance region with the increase of Re for the rib turbulators on the W side walls. The heat transfer performance of the rib turbulators on the H side walls was about 24- 27% higher than that on the W side walls at the same pumping power. In addition, semi-empirical correlations for the two cases, rib turbulators on W side walls and rib turbulators on H side walls, were developed based on the heat transfer results, which could be used in the design of the internal cooling passage of new generation steam-cooled gas turbine blade/vane.

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

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)

Activation energies for fragmentation channels of anthracene dications : Experiment and theory

NARCIS (Netherlands)

Reitsma, G.; Zettergren, H.; Martin, S.; Bredy, R.; Chen, L.; Bernard, J.; Hoekstra, R.; Schlathölter, Thomas

2012-01-01

We have studied the fragmentation of the polycyclic aromatic hydrocarbon anthracene (C14H10) after double electron transfer to a 5 keV proton. The excitation energies leading to the most relevant dissociation and fission channels of the resulting molecular dication were directly determined

High-efficiency deflection of high energy protons due to channeling along the 〈110〉 axis of a bent silicon crystal

Directory of Open Access Journals (Sweden)

W. Scandale

2016-09-01

Full Text Available A deflection efficiency of about 61% was observed for 400 GeV/c protons due to channeling, most strongly along the 〈110〉 axis of a bent silicon crystal. It is comparable with the deflection efficiency in planar channeling and considerably larger than in the case of the 〈111〉 axis. The measured probability of inelastic nuclear interactions of protons in channeling along the 〈110〉 axis is only about 10% of its amorphous level whereas in channeling along the (110 planes it is about 25%. High efficiency deflection and small beam losses make this axial orientation of a silicon crystal a useful tool for the beam steering of high energy charged particles.

Reaction channel coupling effects for nucleons on 16O: Induced undularity and proton-neutron potential differences

Science.gov (United States)

Keeley, N.; Mackintosh, R. S.

2018-01-01

Background: Precise fitting of scattering observables suggests that the nucleon-nucleus interaction is l dependent. Such l dependence has been shown to be S -matrix equivalent to an undulatory l -independent potential. The undulations include radial regions where the imaginary term is emissive. Purpose: To study the dynamical polarization potential (DPP) generated in proton-16O and neutron-16O interaction potentials by coupling to pickup channels. Undulatory features occurring in these DPPs can be compared with corresponding features of empirical optical model potentials (OMPs). Furthermore, the additional inclusion of coupling to vibrational states of the target will provide evidence for dynamically generated nonlocality. Methods: The fresco code provides the elastic channel S -matrix Sl j for chosen channel couplings. Inversion, Sl j→V (r ) +l .s VSO(r ) , followed by subtraction of the bare potential, yields an l -independent and local representation of the DPP due to the chosen couplings. Results: The DPPs have strongly undulatory features, including radial regions of emissivity. Certain features of empirical DPPs appear, e.g., the full inverted potential has emissive regions. The DPPs for different collective states are additive except near the nuclear center, whereas the collective and reaction channel DPPs are distinctly nonadditive over a considerable radial range, indicating dynamical nonlocality. Substantial differences between the DPPs due to pickup coupling for protons and neutrons occur; these imply a greater difference between proton and neutron OMPs than the standard phenomenological prescription. Conclusions: The onus is on those who object to undularity in the local and l -independent representation of nucleon elastic scattering to show why such undulations do not occur. This work suggests that it is not legitimate to halt model-independent fits to high-quality data at the appearance of undularity.

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.

Exterior Site Occupancy Infers Chloride-Induced Proton Gating in a Prokaryotic Homolog of the ClC Chloride Channel

Science.gov (United States)

Bostick, David L.; Berkowitz, Max L.

2004-01-01

The ClC family of anion channels mediates the efficient, selective permeation of Cl− across the biological membranes of living cells under the driving force of an electrochemical gradient. In some eukaryotes, these channels are known to exhibit a unique gating mechanism, which appears to be triggered by the permeant Cl− anion. We infer details of this gating mechanism by studying the free energetics of Cl− occupancy in the pore of a prokaryotic ClC homolog. These free energetics were gleaned from 30 ns of molecular dynamics simulation on an ∼133,000-atom system consisting of a hydrated membrane embedded StClC transporter. The binding sites for Cl− in the transporter were determined for the cases where the putative gating residue, Glu148, was protonated and unprotonated. When the glutamate gate is protonated, Cl− favorably occupies an exterior site, Sext, to form a queue of anions in the pore. However, when the glutamate gate is unprotonated, Cl− cannot occupy this site nor, consequently, pass through the pore. An additional, previously undetected, site was found in the pore near the outer membrane that exists regardless of the protonation state of Glu148. Although this suggests that, for the prokaryotic homolog, protonation of Glu148 may be the first step in transporting Cl− at the expense of H+ transport in the opposite direction, an evolutionary argument might suggest that Cl− opens the ClC gate in eukaryotic channels by inducing the conserved glutamate's protonation. During an additional 20 ns free dynamics simulation, the newly discovered outermost site, Sout, and the innermost site, Sint, were seen to allow spontaneous exchange of Cl− ions with the bulk electrolyte while under depolarization conditions. PMID:15345547

Feasibility studies of time-like proton electromagnetic form factors at PANDA at FAIR

Energy Technology Data Exchange (ETDEWEB)

Singh, B. [Aligarth Muslim Univ., Aligarth (India). Physics Dept.; Erni, W.; Krusche, B. [Basel Univ. (Switzerland); Collaboration: The PANDA Collaboration; and others

2016-10-15

Simulation results for future measurements of electromagnetic proton form factors at PANDA(FAIR) within the PandaRoot software framework are reported. The statistical precision with which the proton form factors can be determined is estimated. The signal channel anti pp → e{sup +}e{sup -} is studied on the basis of two different but consistent procedures. The suppression of the main background channel, i.e. anti pp → π{sup +}π{sup -}, is studied. Furthermore, the background versus signal efficiency, statistical and systematical uncertainties on the extracted proton form factors are evaluated using two different procedures. The results are consistent with those of a previous simulation study using an older, simplified framework. However, a slightly better precision is achieved in the PandaRoot study in a large range of momentum transfer, assuming the nominal beam conditions and detector performance. (orig.)

Feasibility studies of time-like proton electromagnetic form factors at PANDA at FAIR

International Nuclear Information System (INIS)

Singh, B.

2016-01-01

Simulation results for future measurements of electromagnetic proton form factors at PANDA(FAIR) within the PandaRoot software framework are reported. The statistical precision with which the proton form factors can be determined is estimated. The signal channel anti pp → e + e - is studied on the basis of two different but consistent procedures. The suppression of the main background channel, i.e. anti pp → π + π - , is studied. Furthermore, the background versus signal efficiency, statistical and systematical uncertainties on the extracted proton form factors are evaluated using two different procedures. The results are consistent with those of a previous simulation study using an older, simplified framework. However, a slightly better precision is achieved in the PandaRoot study in a large range of momentum transfer, assuming the nominal beam conditions and detector performance. (orig.)

Solution NMR structure of the V27A drug resistant mutant of influenza A M2 channel

Energy Technology Data Exchange (ETDEWEB)

Pielak, Rafal M. [Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115 (United States); Program in Biological and Biomedical Sciences, Harvard Medical School, Boston, MA 02115 (United States); Chou, James J., E-mail: chou@cmcd.hms.harvard.edu [Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115 (United States)

2010-10-08

Research highlights: {yields} This paper reports the structure of the V27A drug resistant mutant of the M2 channel of influenza A virus. {yields} High quality NMR data allowed a better-defined structure for the C-terminal region of the M2 channel. {yields} Using the structure, we propose a proton transfer pathway during M2 proton conduction. {yields} Structural comparison between the wildtype, V27A and S31N variants allowed an in-depth analysis of possible modes of drug resistance. {yields} Distinct feature of the V27A channel pore also provides an explanation for its faster rate of proton conduction. -- Abstract: The M2 protein of influenza A virus forms a proton-selective channel that is required for viral replication. It is the target of the anti-influenza drugs, amantadine and rimantadine. Widespread drug resistant mutants, however, has greatly compromised the effectiveness of these drugs. Here, we report the solution NMR structure of the highly pathogenic, drug resistant mutant V27A. The structure reveals subtle structural differences from wildtype that maybe linked to drug resistance. The V27A mutation significantly decreases hydrophobic packing between the N-terminal ends of the transmembrane helices, which explains the looser, more dynamic tetrameric assembly. The weakened channel assembly can resist drug binding either by destabilizing the rimantadine-binding pocket at Asp44, in the case of the allosteric inhibition model, or by reducing hydrophobic contacts with amantadine in the pore, in the case of the pore-blocking model. Moreover, the V27A structure shows a substantially increased channel opening at the N-terminal end, which may explain the faster proton conduction observed for this mutant. Furthermore, due to the high quality NMR data recorded for the V27A mutant, we were able to determine the structured region connecting the channel domain to the C-terminal amphipathic helices that was not determined in the wildtype structure. The new structural

Measurements of Higgs boson properties in the diphoton decay channel in proton-proton collisions at $\\sqrt{s} = $ 13 TeV

CERN Document Server

Sirunyan, Albert M; CMS Collaboration; Adam, Wolfgang; Ambrogi, Federico; Asilar, Ece; Bergauer, Thomas; Brandstetter, Johannes; Brondolin, Erica; Dragicevic, Marko; Erö, Janos; Escalante Del Valle, Alberto; Flechl, Martin; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Grossmann, Johannes; Hrubec, Josef; Jeitler, Manfred; König, Axel; Krammer, Natascha; Krätschmer, Ilse; Liko, Dietrich; Madlener, Thomas; Mikulec, Ivan; Pree, Elias; Rad, Navid; Rohringer, Herbert; Schieck, Jochen; Schöfbeck, Robert; Spanring, Markus; Spitzbart, Daniel; Taurok, Anton; Waltenberger, Wolfgang; Wittmann, Johannes; Wulz, Claudia-Elisabeth; Zarucki, Mateusz; Chekhovsky, Vladimir; Mossolov, Vladimir; Suarez Gonzalez, Juan; De Wolf, Eddi A; Di Croce, Davide; Janssen, Xavier; Lauwers, Jasper; Pieters, Maxim; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Abu Zeid, Shimaa; Blekman, Freya; D'Hondt, Jorgen; De Bruyn, Isabelle; De Clercq, Jarne; Deroover, Kevin; Flouris, Giannis; Lontkovskyi, Denys; Lowette, Steven; Marchesini, Ivan; Moortgat, Seth; Moreels, Lieselotte; Python, Quentin; Skovpen, Kirill; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Parijs, Isis; Beghin, Diego; Bilin, Bugra; Brun, Hugues; Clerbaux, Barbara; De Lentdecker, Gilles; Delannoy, Hugo; Dorney, Brian; Fasanella, Giuseppe; Favart, Laurent; Goldouzian, Reza; Grebenyuk, Anastasia; Kalsi, Amandeep Kaur; Lenzi, Thomas; Luetic, Jelena; Seva, Tomislav; Starling, Elizabeth; Vander Velde, Catherine; Vanlaer, Pascal; Vannerom, David; Yonamine, Ryo; Cornelis, Tom; Dobur, Didar; Fagot, Alexis; Gul, Muhammad; Khvastunov, Illia; Poyraz, Deniz; Roskas, Christos; Trocino, Daniele; Tytgat, Michael; Verbeke, Willem; Vermassen, Basile; Vit, Martina; Zaganidis, Nicolas; Bakhshiansohi, Hamed; Bondu, Olivier; Brochet, Sébastien; Bruno, Giacomo; Caputo, Claudio; Caudron, Adrien; David, Pieter; De Visscher, Simon; Delaere, Christophe; Delcourt, Martin; Francois, Brieuc; Giammanco, Andrea; Krintiras, Georgios; Lemaitre, Vincent; Magitteri, Alessio; Mertens, Alexandre; Musich, Marco; Piotrzkowski, Krzysztof; Quertenmont, Loic; Saggio, Alessia; Vidal Marono, Miguel; Wertz, Sébastien; Zobec, Joze; Aldá Júnior, Walter Luiz; Alves, Fábio Lúcio; Alves, Gilvan; Brito, Lucas; Correia Silva, Gilson; Hensel, Carsten; Moraes, Arthur; Pol, Maria Elena; Rebello Teles, Patricia; Belchior Batista Das Chagas, Ewerton; Carvalho, Wagner; Chinellato, Jose; Coelho, Eduardo; Melo Da Costa, Eliza; Da Silveira, Gustavo Gil; De Jesus Damiao, Dilson; Fonseca De Souza, Sandro; Malbouisson, Helena; Medina Jaime, Miguel; Melo De Almeida, Miqueias; Mora Herrera, Clemencia; Mundim, Luiz; Nogima, Helio; Sanchez Rosas, Luis Junior; Santoro, Alberto; Sznajder, Andre; Thiel, Mauricio; Tonelli Manganote, Edmilson José; Torres Da Silva De Araujo, Felipe; Vilela Pereira, Antonio; Ahuja, Sudha; Bernardes, Cesar Augusto; Calligaris, Luigi; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Romero Abad, David; Ruiz Vargas, José Cupertino; Aleksandrov, Aleksandar; Hadjiiska, Roumyana; Iaydjiev, Plamen; Marinov, Andrey; Misheva, Milena; Rodozov, Mircho; Shopova, Mariana; Sultanov, Georgi; Dimitrov, Anton; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Fang, Wenxing; Gao, Xuyang; Yuan, Li; Ahmad, Muhammad; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Chen, Ye; Jiang, Chun-Hua; Leggat, Duncan; Liao, Hongbo; Liu, Zhenan; Romeo, Francesco; Shaheen, Sarmad Masood; Spiezia, Aniello; Tao, Junquan; Wang, Chunjie; Wang, Zheng; Yazgan, Efe; Zhang, Huaqiao; Zhao, Jingzhou; Ban, Yong; Chen, Geng; Li, Jing; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Xu, Zijun; Wang, Yi; Avila, Carlos; Cabrera, Andrés; Carrillo Montoya, Camilo Andres; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; González Hernández, Carlos Felipe; Segura Delgado, Manuel Alejandro; Courbon, Benoit; Godinovic, Nikola; Lelas, Damir; Puljak, Ivica; Ribeiro Cipriano, Pedro M; Sculac, Toni; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Ferencek, Dinko; Kadija, Kreso; Mesic, Benjamin; Starodumov, Andrei; Susa, Tatjana; Ather, Mohsan Waseem; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Rykaczewski, Hans; Finger, Miroslav; Finger Jr, Michael; Carrera Jarrin, Edgar; Abdelalim, Ahmed Ali; Ellithi Kamel, Ali; Mohamed, Amr; Bhowmik, Sandeep; Dewanjee, Ram Krishna; Kadastik, Mario; Perrini, Lucia; Raidal, Martti; Veelken, Christian; Eerola, Paula; Kirschenmann, Henning; Pekkanen, Juska; Voutilainen, Mikko; Havukainen, Joona; Heikkilä, Jaana Kristiina; Jarvinen, Terhi; Karimäki, Veikko; Kinnunen, Ritva; Lampén, Tapio; Lassila-Perini, Kati; Laurila, Santeri; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Siikonen, Hannu; Tuominen, Eija; Tuominiemi, Jorma; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Faure, Jean-Louis; Ferri, Federico; Ganjour, Serguei; Ghosh, Saranya; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Leloup, Clément; Locci, Elizabeth; Machet, Martina; Malcles, Julie; Negro, Giulia; Rander, John; Rosowsky, André; Sahin, Mehmet Özgür; Titov, Maksym; Abdulsalam, Abdulla; Amendola, Chiara; Antropov, Iurii; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Cadamuro, Luca; Charlot, Claude; Granier de Cassagnac, Raphael; Jo, Mihee; Kucher, Inna; Lisniak, Stanislav; Lobanov, Artur; Martin Blanco, Javier; Nguyen, Matthew; Ochando, Christophe; Ortona, Giacomo; Paganini, Pascal; Pigard, Philipp; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Stahl Leiton, Andre Govinda; Yilmaz, Yetkin; Zabi, Alexandre; Zghiche, Amina; Agram, Jean-Laurent; Andrea, Jeremy; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Coubez, Xavier; Drouhin, Frédéric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Jansová, Markéta; Juillot, Pierre; Le Bihan, Anne-Catherine; Tonon, Nicolas; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Bernet, Colin; Boudoul, Gaelle; Chanon, Nicolas; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fay, Jean; Finco, Linda; Gascon, Susan; Gouzevitch, Maxime; Grenier, Gérald; Ille, Bernard; Lagarde, Francois; Laktineh, Imad Baptiste; Lattaud, Hugues; Lethuillier, Morgan; Mirabito, Laurent; Pequegnot, Anne-Laure; Perries, Stephane; Popov, Andrey; Sordini, Viola; Vander Donckt, Muriel; Viret, Sébastien; Zhang, Sijing; Khvedelidze, Arsen; Tsamalaidze, Zviad; Autermann, Christian; Feld, Lutz; Kiesel, Maximilian Knut; Klein, Katja; Lipinski, Martin; Preuten, Marius; Rauch, Max Philip; Schomakers, Christian; Schulz, Johannes; Teroerde, Marius; Wittmer, Bruno; Zhukov, Valery; Albert, Andreas; Duchardt, Deborah; Endres, Matthias; Erdmann, Martin; Erdweg, Sören; Esch, Thomas; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Knutzen, Simon; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Mukherjee, Swagata; Pook, Tobias; Radziej, Markus; Reithler, Hans; Rieger, Marcel; Scheuch, Florian; Teyssier, Daniel; Thüer, Sebastian; Flügge, Günter; Kargoll, Bastian; Kress, Thomas; Künsken, Andreas; Müller, Thomas; Nehrkorn, Alexander; Nowack, Andreas; Pistone, Claudia; Pooth, Oliver; Stahl, Achim; Aldaya Martin, Maria; Arndt, Till; Asawatangtrakuldee, Chayanit; Beernaert, Kelly; Behnke, Olaf; Behrens, Ulf; Bermúdez Martínez, Armando; Bin Anuar, Afiq Aizuddin; Borras, Kerstin; Botta, Valeria; Campbell, Alan; Connor, Patrick; Contreras-Campana, Christian; Costanza, Francesco; Danilov, Vladyslav; De Wit, Adinda; Diez Pardos, Carmen; Domínguez Damiani, Daniela; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Elwood, Adam; Eren, Engin; Gallo, Elisabetta; Garay Garcia, Jasone; Geiser, Achim; Grados Luyando, Juan Manuel; Grohsjean, Alexander; Gunnellini, Paolo; Guthoff, Moritz; Harb, Ali; Hauk, Johannes; Jung, Hannes; Kasemann, Matthias; Keaveney, James; Kleinwort, Claus; Knolle, Joscha; Korol, Ievgen; Krücker, Dirk; Lange, Wolfgang; Lelek, Aleksandra; Lenz, Teresa; Lipka, Katerina; Lohmann, Wolfgang; Mankel, Rainer; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Meyer, Mareike; Missiroli, Marino; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Pitzl, Daniel; Raspereza, Alexei; Savitskyi, Mykola; Saxena, Pooja; Shevchenko, Rostyslav; Stefaniuk, Nazar; Tholen, Heiner; Van Onsem, Gerrit Patrick; Walsh, Roberval; Wen, Yiwen; Wichmann, Katarzyna; Wissing, Christoph; Zenaiev, Oleksandr; Aggleton, Robin; Bein, Samuel; Blobel, Volker; Centis Vignali, Matteo; Dreyer, Torben; Garutti, Erika; Gonzalez, Daniel; Haller, Johannes; Hinzmann, Andreas; Hoffmann, Malte; Karavdina, Anastasia; Kasieczka, Gregor; Klanner, Robert; Kogler, Roman; Kovalchuk, Nataliia; Kurz, Simon; Kutzner, Viktor; Lange, Johannes; Marconi, Daniele; Multhaup, Jens; Niedziela, Marek; Nowatschin, Dominik; Peiffer, Thomas; Perieanu, Adrian; Reimers, Arne; Scharf, Christian; Schleper, Peter; Schmidt, Alexander; Schumann, Svenja; Schwandt, Joern; Sonneveld, Jory; Stadie, Hartmut; Steinbrück, Georg; Stober, Fred-Markus Helmut; Stöver, Marc; Troendle, Daniel; Usai, Emanuele; Vanhoefer, Annika; Vormwald, Benedikt; Akbiyik, Melike; Barth, Christian; Baselga, Marta; Baur, Sebastian; Butz, Erik; Caspart, René; Chwalek, Thorsten; Colombo, Fabio; De Boer, Wim; Dierlamm, Alexander; Faltermann, Nils; Freund, Benedikt; Friese, Raphael; Giffels, Manuel; Harrendorf, Marco Alexander; Hartmann, Frank; Heindl, Stefan Michael; Husemann, Ulrich; Kassel, Florian; Kudella, Simon; Mildner, Hannes; Mozer, Matthias Ulrich; Müller, Thomas; Plagge, Michael; Quast, Gunter; Rabbertz, Klaus; Schröder, Matthias; Shvetsov, Ivan; Sieber, Georg; Simonis, Hans-Jürgen; Ulrich, Ralf; Wayand, Stefan; Weber, Marc; Weiler, Thomas; Williamson, Shawn; Wöhrmann, Clemens; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Kyriakis, Aristotelis; Loukas, Demetrios; Topsis-Giotis, Iasonas; Karathanasis, George; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Tziaferi, Eirini; Kousouris, Konstantinos; Papakrivopoulos, Ioannis; Evangelou, Ioannis; Foudas, Costas; Gianneios, Paraskevas; Katsoulis, Panagiotis; Kokkas, Panagiotis; Mallios, Stavros; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Strologas, John; Triantis, Frixos A; Tsitsonis, Dimitrios; Csanad, Mate; Filipovic, Nicolas; Pasztor, Gabriella; Surányi, Olivér; Veres, Gabor Istvan; Bencze, Gyorgy; Hajdu, Csaba; Horvath, Dezso; Hunyadi, Ádám; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Vámi, Tamás Álmos; Beni, Noemi; Czellar, Sandor; Karancsi, János; Makovec, Alajos; Molnar, Jozsef; Szillasi, Zoltan; Bartók, Márton; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Choudhury, Somnath; Komaragiri, Jyothsna Rani; Bahinipati, Seema; Mal, Prolay; Mandal, Koushik; Nayak, Aruna; Sahoo, Deepak Kumar; Swain, Sanjay Kumar; Bansal, Sunil; Beri, Suman Bala; Bhatnagar, Vipin; Chauhan, Sushil; Chawla, Ridhi; Dhingra, Nitish; Gupta, Rajat; Kaur, Anterpreet; Kaur, Manjit; Kaur, Sandeep; Kumar, Ramandeep; Kumari, Priyanka; Lohan, Manisha; Mehta, Ankita; Sharma, Sandeep; Singh, Jasbir; Walia, Genius; Kumar, Ashok; Shah, Aashaq; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Garg, Rocky Bala; Keshri, Sumit; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Sharma, Ramkrishna; Bhardwaj, Rishika; Bhattacharya, Rajarshi; Bhattacharya, Satyaki; Bhawandeep, Bhawandeep; Bhowmik, Debabrata; Dey, Sourav; Dutt, Suneel; Dutta, Suchandra; Ghosh, Shamik; Majumdar, Nayana; Mondal, Kuntal; Mukhopadhyay, Supratik; Nandan, Saswati; Purohit, Arnab; Rout, Prasant Kumar; Roy, Ashim; Roy Chowdhury, Suvankar; Sarkar, Subir; Sharan, Manoj; Singh, Bipen; Thakur, Shalini; Behera, Prafulla Kumar; Chudasama, Ruchi; Dutta, Dipanwita; Jha, Vishwajeet; Kumar, Vineet; Mohanty, Ajit Kumar; Netrakanti, Pawan Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Dugad, Shashikant; Mahakud, Bibhuprasad; Mitra, Soureek; Mohanty, Gagan Bihari; Sur, Nairit; Sutar, Bajrang; Banerjee, Sudeshna; Bhattacharya, Soham; Chatterjee, Suman; Das, Pallabi; Guchait, Monoranjan; Jain, Sandhya; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Sahoo, Niladribihari; Sarkar, Tanmay; Wickramage, Nadeesha; Chauhan, Shubhanshu; Dube, Sourabh; Hegde, Vinay; Kapoor, Anshul; Kothekar, Kunal; Pandey, Shubham; Rane, Aditee; Sharma, Seema; Chenarani, Shirin; Eskandari Tadavani, Esmaeel; Etesami, Seyed Mohsen; 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; Colaleo, Anna; Creanza, Donato; Cristella, Leonardo; De Filippis, Nicola; De Palma, Mauro; Di Florio, Adriano; Errico, Filippo; Fiore, Luigi; Gelmi, Andrea; Iaselli, Giuseppe; Lezki, Samet; Maggi, Giorgio; Maggi, Marcello; Marangelli, Bartolomeo; Miniello, Giorgia; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Ranieri, Antonio; Selvaggi, Giovanna; Sharma, Archana; Silvestris, Lucia; Venditti, Rosamaria; Verwilligen, Piet; Zito, Giuseppe; Abbiendi, Giovanni; Battilana, Carlo; Bonacorsi, Daniele; Borgonovi, Lisa; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Chhibra, Simranjit Singh; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Iemmi, Fabio; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Albergo, Sebastiano; Costa, Salvatore; Di Mattia, Alessandro; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Chatterjee, Kalyanmoy; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Latino, Giuseppe; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Russo, Lorenzo; Sguazzoni, Giacomo; Strom, Derek; Viliani, Lorenzo; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Primavera, Federica; Calvelli, Valerio; Ferro, Fabrizio; Ravera, Fabio; Robutti, Enrico; Tosi, Silvano; Benaglia, Andrea; Beschi, Andrea; Brianza, Luca; Brivio, Francesco; Ciriolo, Vincenzo; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Ghezzi, Alessio; Govoni, Pietro; Malberti, Martina; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pauwels, Kristof; Pedrini, Daniele; Pigazzini, Simone; Ragazzi, Stefano; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Fabozzi, Francesco; Fienga, Francesco; Galati, Giuliana; Iorio, Alberto Orso Maria; Khan, Wajid Ali; Lista, Luca; Meola, Sabino; Paolucci, Pierluigi; Sciacca, Crisostomo; Thyssen, Filip; Voevodina, Elena; Azzi, Patrizia; Bacchetta, Nicola; Benato, Lisa; Bisello, Dario; Boletti, Alessio; Carlin, Roberto; Carvalho Antunes De Oliveira, Alexandra; Checchia, Paolo; Dall'Osso, Martino; De Castro Manzano, Pablo; Dorigo, Tommaso; Dosselli, Umberto; Gasparini, Fabrizio; Gasparini, Ugo; Gozzelino, Andrea; Lacaprara, Stefano; Lujan, Paul; Margoni, Martino; Meneguzzo, Anna Teresa; Pozzobon, Nicola; Ronchese, Paolo; Rossin, Roberto; Simonetto, Franco; Tiko, Andres; Torassa, Ezio; Zanetti, Marco; Zotto, Pierluigi; Braghieri, Alessandro; Magnani, Alice; Montagna, Paolo; Ratti, Sergio P; Re, Valerio; Ressegotti, Martina; Riccardi, Cristina; Salvini, Paola; Vai, Ilaria; Vitulo, Paolo; Alunni Solestizi, Luisa; Biasini, Maurizio; Bilei, Gian Mario; Cecchi, Claudia; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Leonardi, Roberto; Manoni, Elisa; Mantovani, Giancarlo; Mariani, Valentina; Menichelli, Mauro; Rossi, Alessandro; Santocchia, Attilio; Spiga, Daniele; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bianchini, Lorenzo; Boccali, Tommaso; Borrello, Laura; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Fedi, Giacomo; Giannini, Leonardo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Manca, Elisabetta; Mandorli, Giulio; Messineo, Alberto; Palla, Fabrizio; Rizzi, Andrea; Spagnolo, Paolo; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Barone, Luciano; Cavallari, Francesca; Cipriani, Marco; Daci, Nadir; Del Re, Daniele; Di Marco, Emanuele; Diemoz, Marcella; Gelli, Simone; Longo, Egidio; Marzocchi, Badder; Meridiani, Paolo; Organtini, Giovanni; Pandolfi, Francesco; 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; Castello, Roberto; Cenna, Francesca; Costa, Marco; Covarelli, Roberto; Degano, Alessandro; Demaria, Natale; Kiani, Bilal; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Monteil, Ennio; Monteno, Marco; Obertino, Maria Margherita; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Shchelina, Ksenia; Sola, Valentina; Solano, Ada; Staiano, Amedeo; Belforte, Stefano; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Zanetti, Anna; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Lee, Jeongeun; Lee, Sangeun; Lee, Seh Wook; Moon, Chang-Seong; Oh, Young Do; Sekmen, Sezen; Son, Dong-Chul; Yang, Yu Chul; Kim, Hyunchul; Moon, Dong Ho; Oh, Geonhee; Brochero Cifuentes, Javier Andres; Goh, Junghwan; Kim, Tae Jeong; Cho, Sungwoong; Choi, Suyong; Go, Yeonju; Gyun, Dooyeon; Ha, Seungkyu; Hong, Byung-Sik; Jo, Youngkwon; Kim, Yongsun; Lee, Kisoo; Lee, Kyong Sei; Lee, Songkyo; Lim, Jaehoon; Park, Sung Keun; Roh, Youn; Almond, John; Kim, Junho; Kim, Jae Sung; Lee, Haneol; Lee, Kyeongpil; Nam, Kyungwook; Oh, Sung Bin; Radburn-Smith, Benjamin Charles; Seo, Seon-hee; Yang, Unki; Yoo, Hwi Dong; Yu, Geum Bong; Kim, Hyunyong; Kim, Ji Hyun; Lee, Jason Sang Hun; Park, Inkyu; Choi, Young-Il; Hwang, Chanwook; Lee, Jongseok; Yu, Intae; Dudenas, Vytautas; Juodagalvis, Andrius; Vaitkus, Juozas; Ahmed, Ijaz; Ibrahim, Zainol Abidin; Md Ali, Mohd Adli Bin; Mohamad Idris, Faridah; Wan Abdullah, Wan Ahmad Tajuddin; Yusli, Mohd Nizam; Zolkapli, Zukhaimira; Reyes-Almanza, Rogelio; Ramirez-Sanchez, Gabriel; Duran-Osuna, Cecilia; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-De La Cruz, Ivan; Rabadán-Trejo, Raúl Iraq; Lopez-Fernandez, Ricardo; Mejia Guisao, Jhovanny; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Oropeza Barrera, Cristina; Vazquez Valencia, Fabiola; Eysermans, Jan; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Uribe Estrada, Cecilia; Morelos Pineda, Antonio; Krofcheck, David; Bheesette, Srinidhi; Butler, Philip H; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Saddique, Asif; Shah, Mehar Ali; Shoaib, Muhammad; Waqas, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bozena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Szleper, Michal; Traczyk, Piotr; Zalewski, Piotr; Bunkowski, Karol; Byszuk, Adrian; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michal; Pyskir, Andrzej; Walczak, Marek; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Di Francesco, Agostino; Faccioli, Pietro; Galinhas, Bruno; Gallinaro, Michele; Hollar, Jonathan; Leonardo, Nuno; Lloret Iglesias, Lara; Nemallapudi, Mythra Varun; Seixas, Joao; Strong, Giles; Toldaiev, Oleksii; Vadruccio, Daniele; Varela, Joao; Alexakhin, Vadim; Golunov, Alexander; Golutvin, Igor; Gorbounov, Nikolai; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Savina, Maria; Shmatov, Sergey; Shulha, Siarhei; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Ivanov, Yury; Kim, Victor; Kuznetsova, Ekaterina; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sosnov, Dmitry; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; 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; Stepennov, Anton; Stolin, Viatcheslav; Toms, Maria; Vlasov, Evgueni; Zhokin, Alexander; Aushev, Tagir; Bylinkin, Alexander; Chistov, Ruslan; Danilov, Mikhail; Parygin, Pavel; Philippov, Dmitry; Polikarpov, Sergey; Tarkovskii, Evgenii; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Rusakov, Sergey V; Terkulov, Adel; Baskakov, Alexey; Belyaev, Andrey; Boos, Edouard; Bunichev, Viacheslav; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Miagkov, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Savrin, Viktor; Blinov, Vladimir; Shtol, Dmitry; Skovpen, Yuri; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Elumakhov, Dmitry; Godizov, Anton; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Mandrik, Petr; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Babaev, Anton; Adzic, Petar; Cirkovic, Predrag; Devetak, Damir; Dordevic, Milos; Milosevic, Jovan; Alcaraz Maestre, Juan; Bachiller, Irene; Barrio Luna, Mar; Cerrada, Marcos; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Moran, Dermot; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Triossi, Andrea; Álvarez Fernández, Adrian; Albajar, Carmen; de Trocóniz, Jorge F; Cuevas, Javier; Erice, Carlos; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; González Fernández, Juan Rodrigo; Palencia Cortezon, Enrique; Sanchez Cruz, Sergio; Vischia, Pietro; Vizan Garcia, Jesus Manuel; Cabrillo, Iban Jose; Calderon, Alicia; Chazin Quero, Barbara; Duarte Campderros, Jordi; Fernandez, Marcos; Fernández Manteca, Pedro José; Garcia-Ferrero, Juan; García Alonso, Andrea; Gomez, Gervasio; Lopez Virto, Amparo; Marco, Jesus; Martinez Rivero, Celso; Martinez Ruiz del Arbol, Pablo; Matorras, Francisco; Piedra Gomez, Jonatan; Prieels, Cédric; Rodrigo, Teresa; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Trevisani, Nicolò; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Akgun, Bora; Auffray, Etiennette; Baillon, Paul; Ball, Austin; Barney, David; Bendavid, Joshua; Bianco, Michele; Bocci, Andrea; Botta, Cristina; Camporesi, Tiziano; Cepeda, Maria; Cerminara, Gianluca; Chapon, Emilien; Chen, Yi; D'Enterria, David; Dabrowski, Anne; Daponte, Vincenzo; David Tinoco Mendes, Andre; De Gruttola, Michele; De Roeck, Albert; Deelen, Nikkie; Dobson, Marc; Du Pree, Tristan; Dünser, Marc; Dupont, Niels; Elliott-Peisert, Anna; Everaerts, Pieter; Fallavollita, Francesco; Franzoni, Giovanni; Fulcher, Jonathan; Funk, Wolfgang; Gigi, Dominique; Gilbert, Andrew; Gill, Karl; Glege, Frank; Gulhan, Doga; Hegeman, Jeroen; Innocente, Vincenzo; Jafari, Abideh; Janot, Patrick; Karacheban, Olena; Kieseler, Jan; Knünz, Valentin; Kornmayer, Andreas; Krammer, Manfred; Lange, Clemens; Lecoq, Paul; Lourenco, Carlos; Lucchini, Marco Toliman; Malgeri, Luca; Mannelli, Marcello; Martelli, Arabella; Meijers, Frans; Merlin, Jeremie Alexandre; Mersi, Stefano; Meschi, Emilio; Milenovic, Predrag; Moortgat, Filip; Mulders, Martijn; Neugebauer, Hannes; Ngadiuba, Jennifer; Orfanelli, Styliani; Orsini, Luciano; Pantaleo, Felice; Pape, Luc; Perez, Emmanuel; Peruzzi, Marco; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Pitters, Florian Michael; Rabady, Dinyar; Racz, Attila; Reis, Thomas; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Seidel, Markus; Selvaggi, Michele; Sharma, Archana; Silva, Pedro; Sphicas, Paraskevas; Stakia, Anna; Steggemann, Jan; Stoye, Markus; Tosi, Mia; Treille, Daniel; Tsirou, Andromachi; Veckalns, Viesturs; Verweij, Marta; Zeuner, Wolfram Dietrich; Bertl, Willi; Caminada, Lea; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Rohe, Tilman; Wiederkehr, Stephan Albert; Backhaus, Malte; Bäni, Lukas; Berger, Pirmin; Casal, Bruno; Chernyavskaya, Nadezda; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dorfer, Christian; Grab, Christoph; Heidegger, Constantin; Hits, Dmitry; Hoss, Jan; Klijnsma, Thomas; Lustermann, Werner; Marionneau, Matthieu; Meinhard, Maren Tabea; Meister, Daniel; Micheli, Francesco; Musella, Pasquale; Nessi-Tedaldi, Francesca; Pata, Joosep; Pauss, Felicitas; Perrin, Gaël; Perrozzi, Luca; Quittnat, Milena; Reichmann, Michael; Ruini, Daniele; Sanz Becerra, Diego Alejandro; Schönenberger, Myriam; Shchutska, Lesya; Tavolaro, Vittorio Raoul; Theofilatos, Konstantinos; Vesterbacka Olsson, Minna Leonora; Wallny, Rainer; Zhu, De Hua; Aarrestad, Thea Klaeboe; Amsler, Claude; Brzhechko, Danyyl; Canelli, Maria Florencia; De Cosa, Annapaola; Del Burgo, Riccardo; Donato, Silvio; Galloni, Camilla; Hreus, Tomas; Kilminster, Benjamin; Neutelings, Izaak; Pinna, Deborah; Rauco, Giorgia; Robmann, Peter; Salerno, Daniel; Schweiger, Korbinian; Seitz, Claudia; Takahashi, Yuta; Zucchetta, Alberto; Candelise, Vieri; Chang, Yu-Hsiang; Cheng, Kai-yu; Doan, Thi Hien; Jain, Shilpi; Khurana, Raman; Kuo, Chia-Ming; Lin, Willis; Pozdnyakov, Andrey; Yu, Shin-Shan; Kumar, Arun; Chang, Paoti; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Fiori, Francesco; Hou, George Wei-Shu; Hsiung, Yee; Liu, Yueh-Feng; Lu, Rong-Shyang; Paganis, Efstathios; Psallidas, Andreas; Steen, Arnaud; Tsai, Jui-fa; Asavapibhop, Burin; Kovitanggoon, Kittikul; Singh, Gurpreet; Srimanobhas, Norraphat; Bat, Ayse; Boran, Fatma; Cerci, Salim; Damarseckin, Serdal; Demiroglu, Zuhal Seyma; Dozen, Candan; Dumanoglu, Isa; Girgis, Semiray; Gokbulut, Gul; Guler, Yalcin; Hos, Ilknur; Kangal, Evrim Ersin; Kara, Ozgun; Kayis Topaksu, Aysel; Kiminsu, Ugur; Oglakci, Mehmet; Onengut, Gulsen; Ozdemir, Kadri; Sunar Cerci, Deniz; Tali, Bayram; Tok, Ufuk Guney; Turkcapar, Semra; Zorbakir, Ibrahim Soner; Zorbilmez, Caglar; Karapinar, Guler; Ocalan, Kadir; Yalvac, Metin; Zeyrek, Mehmet; Atakisi, Ismail Okan; Gülmez, Erhan; Kaya, Mithat; Kaya, Ozlem; Tekten, Sevgi; Yetkin, Elif Asli; Agaras, Merve Nazlim; Atay, Serhat; Cakir, Altan; Cankocak, Kerem; Komurcu, Yildiray; Grynyov, Boris; Levchuk, Leonid; Ball, Fionn; Beck, Lana; Brooke, James John; Burns, Douglas; Clement, Emyr; Cussans, David; Davignon, Olivier; Flacher, Henning; Goldstein, Joel; Heath, Greg P; Heath, Helen F; Kreczko, Lukasz; Newbold, Dave M; Paramesvaran, Sudarshan; Sakuma, Tai; Seif El Nasr-storey, Sarah; Smith, Dominic; Smith, Vincent J; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cieri, Davide; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Linacre, Jacob; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Williams, Thomas; Womersley, William John; Auzinger, Georg; Bainbridge, Robert; Bloch, Philippe; Borg, Johan; Breeze, Shane; Buchmuller, Oliver; Bundock, Aaron; Casasso, Stefano; Colling, David; Corpe, Louie; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Di Maria, Riccardo; Haddad, Yacine; Hall, Geoffrey; Iles, Gregory; James, Thomas; Komm, Matthias; Lane, Rebecca; Laner, Christian; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Mastrolorenzo, Luca; Matsushita, Takashi; Nash, Jordan; Nikitenko, Alexander; Palladino, Vito; Pesaresi, Mark; Richards, Alexander; Rose, Andrew; Scott, Edward; Seez, Christopher; Shtipliyski, Antoni; Strebler, Thomas; Summers, Sioni; Tapper, Alexander; Uchida, Kirika; Vazquez Acosta, Monica; Virdee, Tejinder; Wardle, Nicholas; Winterbottom, Daniel; Wright, Jack; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Morton, Alexander; Reid, Ivan; Teodorescu, Liliana; Zahid, Sema; Borzou, Ahmad; Call, Kenneth; Dittmann, Jay; Hatakeyama, Kenichi; Liu, Hongxuan; Pastika, Nathaniel; Smith, Caleb; Bartek, Rachel; Dominguez, Aaron; Buccilli, Andrew; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; West, Christopher; Arcaro, Daniel; Avetisyan, Aram; Bose, Tulika; Gastler, Daniel; Rankin, Dylan; Richardson, Clint; Rohlf, James; Sulak, Lawrence; Zou, David; Benelli, Gabriele; Cutts, David; Hadley, Mary; Hakala, John; Heintz, Ulrich; Hogan, Julie Managan; Kwok, Ka Hei Martin; Laird, Edward; Landsberg, Greg; Lee, Jangbae; Mao, Zaixing; Narain, Meenakshi; Pazzini, Jacopo; Piperov, Stefan; Sagir, Sinan; Syarif, Rizki; Yu, David; Band, Reyer; Brainerd, Christopher; Breedon, Richard; Burns, Dustin; Calderon De La Barca Sanchez, Manuel; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Flores, Chad; Funk, Garrett; Ko, Winston; Lander, Richard; Mclean, Christine; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Shalhout, Shalhout; Shi, Mengyao; Smith, John; Stolp, Dustin; Taylor, Devin; Tos, Kyle; Tripathi, Mani; Wang, Zhangqier; Zhang, Fengwangdong; Bachtis, Michail; Bravo, Cameron; Cousins, Robert; Dasgupta, Abhigyan; Florent, Alice; Hauser, Jay; Ignatenko, Mikhail; Mccoll, Nickolas; Regnard, Simon; Saltzberg, David; Schnaible, Christian; Valuev, Vyacheslav; Bouvier, Elvire; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Ghiasi Shirazi, Seyyed Mohammad Amin; Hanson, Gail; Karapostoli, Georgia; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Olmedo Negrete, Manuel; Paneva, Mirena Ivova; Si, Weinan; Wang, Long; Wei, Hua; Wimpenny, Stephen; Yates, Brent; Branson, James G; Cittolin, Sergio; Derdzinski, Mark; Gerosa, Raffaele; Gilbert, Dylan; Hashemi, Bobak; Holzner, André; Klein, Daniel; Kole, Gouranga; Krutelyov, Vyacheslav; Letts, James; Masciovecchio, Mario; Olivito, Dominick; Padhi, Sanjay; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Tadel, Matevz; Vartak, Adish; Wasserbaech, Steven; Wood, John; Würthwein, Frank; Yagil, Avraham; Zevi Della Porta, Giovanni; Amin, Nick; Bhandari, Rohan; Bradmiller-Feld, John; Campagnari, Claudio; Citron, Matthew; Dishaw, Adam; Dutta, Valentina; Franco Sevilla, Manuel; Gouskos, Loukas; Heller, Ryan; Incandela, Joe; Ovcharova, Ana; Qu, Huilin; Richman, Jeffrey; Stuart, David; Suarez, Indara; Yoo, Jaehyeok; Anderson, Dustin; Bornheim, Adolf; Bunn, Julian; Lawhorn, Jay Mathew; Newman, Harvey B; Nguyen, Thong; Pena, Cristian; Spiropulu, Maria; Vlimant, Jean-Roch; Wilkinson, Richard; Xie, Si; Zhang, Zhicai; Zhu, Ren-Yuan; Andrews, Michael Benjamin; Ferguson, Thomas; Mudholkar, Tanmay; Paulini, Manfred; Russ, James; Sun, Menglei; Vogel, Helmut; Vorobiev, Igor; Weinberg, Marc; Cumalat, John Perry; Ford, William T; Jensen, Frank; Johnson, Andrew; Krohn, Michael; Leontsinis, Stefanos; MacDonald, Emily; Mulholland, Troy; Stenson, Kevin; Ulmer, Keith; Wagner, Stephen Robert; Alexander, James; Chaves, Jorge; Cheng, Yangyang; Chu, Jennifer; Datta, Abhisek; Mcdermott, Kevin; Mirman, Nathan; Patterson, Juliet Ritchie; Quach, Dan; Rinkevicius, Aurelijus; Ryd, Anders; Skinnari, Louise; Soffi, Livia; Tan, Shao Min; Tao, Zhengcheng; Thom, Julia; Tucker, Jordan; Wittich, Peter; Zientek, Margaret; Abdullin, Salavat; Albrow, Michael; Alyari, Maral; Apollinari, Giorgio; Apresyan, Artur; Apyan, Aram; Banerjee, Sunanda; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Canepa, Anadi; Cerati, Giuseppe Benedetto; Cheung, Harry; Chlebana, Frank; Cremonesi, Matteo; Duarte, Javier; Elvira, Victor Daniel; Freeman, Jim; Gecse, Zoltan; 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Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Brinkerhoff, Andrew; Carnes, Andrew; Carver, Matthew; Curry, David; Field, Richard D; Furic, Ivan-Kresimir; Gleyzer, Sergei V; Joshi, Bhargav Madhusudan; Konigsberg, Jacobo; Korytov, Andrey; Kotov, Khristian; Ma, Peisen; Matchev, Konstantin; Mei, Hualin; Mitselmakher, Guenakh; Shi, Kun; Sperka, David; Terentyev, Nikolay; Thomas, Laurent; Wang, Jian; Wang, Sean-Jiun; Yelton, John; Joshi, Yagya Raj; Linn, Stephan; Markowitz, Pete; Rodriguez, Jorge Luis; Ackert, Andrew; Adams, Todd; Askew, Andrew; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Kolberg, Ted; Martinez, German; Perry, Thomas; Prosper, Harrison; Saha, Anirban; Santra, Arka; Sharma, Varun; Yohay, Rachel; 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; Cavanaugh, Richard; Chen, Xuan; Dittmer, Susan; Evdokimov, Olga; Gerber, Cecilia Elena; Hangal, Dhanush Anil; Hofman, David Jonathan; Jung, Kurt; Kamin, Jason; Sandoval Gonzalez, Irving Daniel; Tonjes, Marguerite; Varelas, Nikos; Wang, Hui; Wu, Zhenbin; 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; Blumenfeld, Barry; Cocoros, Alice; Eminizer, Nicholas; Fehling, David; Feng, Lei; Gritsan, Andrei; Hung, Wai Ting; Maksimovic, Petar; Roskes, Jeffrey; Sarica, Ulascan; Swartz, Morris; Xiao, Meng; You, Can; Al-bataineh, Ayman; Baringer, Philip; Bean, Alice; Boren, Samuel; Bowen, James; Castle, James; Khalil, Sadia; Kropivnitskaya, Anna; Majumder, Devdatta; Mcbrayer, William; Murray, Michael; Rogan, Christopher; Royon, Christophe; Sanders, Stephen; Schmitz, Erich; Tapia Takaki, Daniel; Wang, Quan; Ivanov, Andrew; Kaadze, Ketino; Maravin, Yurii; Modak, Atanu; Mohammadi, Abdollah; Saini, Lovedeep Kaur; Skhirtladze, Nikoloz; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Baron, Owen; Belloni, Alberto; Eno, Sarah Catherine; Feng, Yongbin; Ferraioli, Charles; Hadley, Nicholas John; Jabeen, Shabnam; Jeng, Geng-Yuan; Kellogg, Richard G; Kunkle, Joshua; Mignerey, Alice; Ricci-Tam, Francesca; Shin, Young Ho; Skuja, Andris; Tonwar, Suresh C; Abercrombie, Daniel; Allen, Brandon; Azzolini, Virginia; Barbieri, Richard; Baty, Austin; Bauer, Gerry; Bi, Ran; Brandt, Stephanie; Busza, Wit; Cali, Ivan Amos; D'Alfonso, Mariarosaria; Demiragli, Zeynep; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Harris, Philip; Hsu, Dylan; Hu, Miao; Iiyama, Yutaro; Innocenti, Gian Michele; Klute, Markus; Kovalskyi, Dmytro; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Maier, Benedikt; Marini, Andrea Carlo; Mcginn, Christopher; Mironov, Camelia; Narayanan, Siddharth; Niu, Xinmei; Paus, Christoph; Roland, Christof; Roland, Gunther; Stephans, George; Sumorok, Konstanty; Tatar, Kaya; Velicanu, Dragos; Wang, Jing; Wang, Ta-Wei; Wyslouch, Bolek; Zhaozhong, Shi; Benvenuti, Alberto; Chatterjee, Rajdeep Mohan; Evans, Andrew; Hansen, Peter; Kalafut, Sean; Kubota, Yuichi; Lesko, Zachary; Mans, Jeremy; Nourbakhsh, Shervin; Ruckstuhl, Nicole; Rusack, Roger; Turkewitz, Jared; Wadud, Mohammad Abrar; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Claes, Daniel R; Fangmeier, Caleb; Golf, Frank; Gonzalez Suarez, Rebeca; Kamalieddin, Rami; Kravchenko, Ilya; Monroy, Jose; Siado, Joaquin Emilo; Snow, Gregory R; Stieger, Benjamin; Godshalk, Andrew; Harrington, Charles; Iashvili, Ia; Nguyen, Duong; Parker, Ashley; Rappoccio, Salvatore; Roozbahani, Bahareh; Alverson, George; Barberis, Emanuela; Freer, Chad; Hortiangtham, Apichart; Massironi, Andrea; Morse, David Michael; Orimoto, Toyoko; Teixeira De Lima, Rafael; Wamorkar, Tanvi; Wang, Bingran; Wisecarver, Andrew; Wood, Darien; Bhattacharya, Saptaparna; Charaf, Otman; Hahn, Kristan Allan; Mucia, Nicholas; Odell, Nathaniel; Schmitt, Michael Henry; Sung, Kevin; Trovato, Marco; Velasco, Mayda; Bucci, Rachael; Dev, Nabarun; Hildreth, Michael; Hurtado Anampa, Kenyi; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Li, Wenzhao; Loukas, Nikitas; Marinelli, Nancy; Meng, Fanbo; Mueller, Charles; Musienko, Yuri; Planer, Michael; Reinsvold, Allison; Ruchti, Randy; Siddireddy, Prasanna; Smith, Geoffrey; Taroni, Silvia; Wayne, Mitchell; Wightman, Andrew; Wolf, Matthias; Woodard, Anna; Alimena, Juliette; Antonelli, Louis; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Francis, Brian; Hart, Andrew; Hill, Christopher; Ji, Weifeng; Ling, Ta-Yung; Luo, Wuming; Winer, Brian L; Wulsin, Howard Wells; Cooperstein, Stephane; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Higginbotham, Samuel; Kalogeropoulos, Alexis; Lange, David; Luo, Jingyu; Marlow, Daniel; Mei, Kelvin; Ojalvo, Isabel; Olsen, James; Palmer, Christopher; Piroué, Pierre; Salfeld-Nebgen, Jakob; Stickland, David; Tully, Christopher; Malik, Sudhir; Norberg, Scarlet; Barker, Anthony; Barnes, Virgil E; Das, Souvik; Gutay, Laszlo; Jones, Matthew; Jung, Andreas Werner; Khatiwada, Ajeeta; Miller, David Harry; Neumeister, Norbert; Peng, Cheng-Chieh; Qiu, Hao; Schulte, Jan-Frederik; Sun, Jian; Wang, Fuqiang; Xiao, Rui; Xie, Wei; Cheng, Tongguang; Dolen, James; Parashar, Neeti; Chen, Zhenyu; Ecklund, Karl Matthew; Freed, Sarah; Geurts, Frank JM; Guilbaud, Maxime; Kilpatrick, Matthew; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Roberts, Jay; Rorie, Jamal; Shi, Wei; Tu, Zhoudunming; Zabel, James; Zhang, Aobo; 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; Ciesielski, Robert; Goulianos, Konstantin; Mesropian, Christina; Agapitos, Antonis; Chou, John Paul; Gershtein, Yuri; Gómez Espinosa, Tirso Alejandro; Halkiadakis, Eva; Heindl, Maximilian; Hughes, Elliot; Kaplan, Steven; Kunnawalkam Elayavalli, Raghav; Kyriacou, Savvas; Lath, Amitabh; Montalvo, Roy; Nash, Kevin; Osherson, Marc; Saka, Halil; Salur, Sevil; Schnetzer, Steve; Sheffield, David; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Delannoy, Andrés G; 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; Kamon, Teruki; Mueller, Ryan; Pakhotin, Yuriy; Patel, Rishi; Perloff, Alexx; Perniè, Luca; Rathjens, Denis; Safonov, Alexei; Tatarinov, Aysen; Akchurin, Nural; Damgov, Jordan; De Guio, Federico; Dudero, Phillip Russell; Faulkner, James; Gurpinar, Emine; Kunori, Shuichi; Lamichhane, Kamal; Lee, Sung Won; Mengke, Tielige; Muthumuni, Samila; Peltola, Timo; Undleeb, Sonaina; Volobouev, Igor; Wang, Zhixing; Greene, Senta; Gurrola, Alfredo; Janjam, Ravi; Johns, Willard; Maguire, Charles; Melo, Andrew; Ni, Hong; Padeken, Klaas; Ruiz Alvarez, José David; Sheldon, Paul; Tuo, Shengquan; Velkovska, Julia; Xu, Qiao; Arenton, Michael Wayne; Barria, Patrizia; Cox, Bradley; Hirosky, Robert; Joyce, Matthew; Ledovskoy, Alexander; Li, Hengne; Neu, Christopher; Sinthuprasith, Tutanon; Wang, Yanchu; Wolfe, Evan; Xia, Fan; Harr, Robert; Karchin, Paul Edmund; Poudyal, Nabin; Sturdy, Jared; Thapa, Prakash; Zaleski, Shawn; Brodski, Michael; Buchanan, James; Caillol, Cécile; Carlsmith, Duncan; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Gomber, Bhawna; Grothe, Monika; Herndon, Matthew; Hervé, Alain; Hussain, Usama; Klabbers, Pamela; Lanaro, Armando; Levine, Aaron; Long, Kenneth; Loveless, Richard; Rekovic, Vladimir; Ruggles, Tyler; Savin, Alexander; Smith, Nicholas; Smith, Wesley H; Woods, Nathaniel

2018-01-01

Measurements of Higgs boson properties in the ${\\mathrm{H}\\to\\gamma\\gamma}$ decay channel are reported. The analysis is based on data collected by the CMS experiment in proton-proton collisions at $\\sqrt{s} = $ 13 TeV during the 2016 LHC running period, corresponding to an integrated luminosity of 35.6 fb$^{-1}$. Allowing the Higgs mass to float, the measurement yields a signal strength relative to the standard model prediction of 1.18$^{+0.17}_{-0.14}$ = 1.18$^{+0.12}_{-0.11}$ (stat) $^{+0.09}_{-0.07}$ (syst) $^{+0.07}_{-0.06}$ (theo), which is largely insensitive to the exact Higgs mass around 125 GeV. Signal strengths associated with the different Higgs boson production mechanisms, couplings to bosons and fermions, and effective couplings to photons and gluons are also measured.

Observation of channeling for 6500 GeV/c protons in the crystal assisted collimation setup for LHC

International Nuclear Information System (INIS)

Scandale, W.; Arduini, G.; Butcher, M.; Cerutti, F.; Garattini, M.; Gilardoni, S.; Lechner, A.; Losito, R.; Masi, A.; Mirarchi, D.; Montesano, S.; Redaelli, S.; Rossi, R.; Schoofs, P.; Smirnov, G.; Valentino, G.; Breton, D.; Burmistrov, L.; Chaumat, V.; Dubos, S.

2016-01-01

Two high-accuracy goniometers equipped with two bent silicon crystals were installed in the betatron cleaning insertion of the CERN Large Hadron Collider (LHC) during its long shutdown. First beam tests were recently performed at the LHC with 450 GeV/c and 6500 GeV/c stored proton beams to investigate the feasibility of beam halo collimation assisted by bent crystals. For the first time channeling of 6500 GeV/c protons was observed in a particle accelerator. A strong reduction of beam losses due to nuclear inelastic interactions in the aligned crystal in comparison with its amorphous orientation was detected. The loss reduction value was about 24. Thus, the results show that deflection of particles by a bent crystal due to channeling is effective for this record particle energy.

Observation of channeling for 6500 GeV/c protons in the crystal assisted collimation setup for LHC

Energy Technology Data Exchange (ETDEWEB)

Scandale, W. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); Laboratoire de l' Accelerateur Lineaire (LAL), Universite Paris Sud Orsay, Orsay (France); INFN Sezione di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy); Arduini, G.; Butcher, M.; Cerutti, F.; Garattini, M.; Gilardoni, S.; Lechner, A.; Losito, R.; Masi, A.; Mirarchi, D.; Montesano, S.; Redaelli, S. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); Rossi, R. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); INFN Sezione di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy); Schoofs, P. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); Smirnov, G. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); INFN Sezione di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy); Valentino, G. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); Breton, D.; Burmistrov, L.; Chaumat, V.; Dubos, S. [Laboratoire de l' Accelerateur Lineaire (LAL), Universite Paris Sud Orsay, Orsay (France); and others

2016-07-10

Two high-accuracy goniometers equipped with two bent silicon crystals were installed in the betatron cleaning insertion of the CERN Large Hadron Collider (LHC) during its long shutdown. First beam tests were recently performed at the LHC with 450 GeV/c and 6500 GeV/c stored proton beams to investigate the feasibility of beam halo collimation assisted by bent crystals. For the first time channeling of 6500 GeV/c protons was observed in a particle accelerator. A strong reduction of beam losses due to nuclear inelastic interactions in the aligned crystal in comparison with its amorphous orientation was detected. The loss reduction value was about 24. Thus, the results show that deflection of particles by a bent crystal due to channeling is effective for this record particle energy.

The effect of a magnetic field on heat transfer in a slotted channel

International Nuclear Information System (INIS)

Evtushenko, I.A.; Hua, T.Q.; Kirillov, I.R.; Reed, Claude B.; Sidorenkov, S.S.

1995-01-01

The results of numerical and experimental studies of liquid metal heat transfer in slotted channels in a transverse magnetic field are presented. Test results showed an improvement in heat transfer in a straight channel at low and moderate interaction parameter N. The Nusselt number at small N (around 120) was up to twofold higher than in turbulent flow without a magnetic field, the Peclet number being equal. This effect of heat transfer enhancement is caused by the generation and development of large-scale velocity fluctuations close to the heated wall area. Qualitative and quantitative correlations between heat transfer and velocity fluctuation characteristics are presented. (orig.)

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

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)

The Improvement on the Xinjiekou Subway Transfer Channel of Nanjing

Science.gov (United States)

Xu, X. D.; Zheng, C. J.

The subway, which is an effective way to alleviate the traffic congestion, has gradually been constructed in many cities. With the completion of the construction, the transfer station will become the factor that affects the efficiency of the whole transport network. Based on investigation and analysis of the present situation of the passenger flow, the essay will make a prediction with the multiple linear regression and put forward two kinds of transfer channel improvement schemes for xinjiekou transfer station.

Charge-transfer channel in quantum dot-graphene hybrid materials

Science.gov (United States)

Cao, Shuo; Wang, Jingang; Ma, Fengcai; Sun, Mengtao

2018-04-01

The energy band theory of a classical semiconductor can qualitatively explain the charge-transfer process in low-dimensional hybrid colloidal quantum dot (QD)-graphene (GR) materials; however, the definite charge-transfer channels are not clear. Using density functional theory (DFT) and time-dependent DFT, we simulate the hybrid QD-GR nanostructure, and by constructing its orbital interaction diagram, we show the quantitative coupling characteristics of the molecular orbitals (MOs) of the hybrid structure. The main MOs are derived from the fragment MOs (FOs) of GR, and the Cd13Se13 QD FOs merge with the GR FOs in a certain proportion to afford the hybrid system. Upon photoexcitation, electrons in the GR FOs jump to the QD FOs, leaving holes in the GR FOs, and the definite charge-transfer channels can be found by analyzing the complex MOs coupling. The excited electrons and remaining holes can also be localized in the GR or the QD or transfer between the QD and GR with different absorption energies. The charge-transfer process for the selected excited states of the hybrid QD-GR structure are testified by the charge difference density isosurface. The natural transition orbitals, charge-transfer length analysis and 2D site representation of the transition density matrix also verify the electron-hole delocalization, localization, or coherence chacracteristics of the selected excited states. Therefore, our research enhances understanding of the coupling mechanism of low-dimensional hybrid materials and will aid in the design and manipulation of hybrid photoelectric devices for practical application in many fields.

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)

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.)

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.

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.

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)

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.

Feasibility studies of time-like proton electromagnetic form factors at overlinePANDA at FAIR

Science.gov (United States)

Singh, B.; Erni, W.; Krusche, B.; Steinacher, M.; Walford, N.; Liu, B.; Liu, H.; Liu, Z.; Shen, X.; Wang, C.; Zhao, J.; Albrecht, M.; Erlen, T.; Fink, M.; Heinsius, F.; Held, T.; Holtmann, T.; Jasper, S.; Keshk, I.; Koch, H.; Kopf, B.; Kuhlmann, M.; Kümmel, M.; Leiber, S.; Mikirtychyants, M.; Musiol, P.; Mustafa, A.; Pelizäus, M.; Pychy, J.; Richter, M.; Schnier, C.; Schröder, T.; Sowa, C.; Steinke, M.; Triffterer, T.; Wiedner, U.; Ball, M.; Beck, R.; Hammann, C.; Ketzer, B.; Kube, M.; Mahlberg, P.; Rossbach, M.; Schmidt, C.; Schmitz, R.; Thoma, U.; Urban, M.; Walther, D.; Wendel, C.; Wilson, A.; Bianconi, A.; Bragadireanu, M.; Caprini, M.; Pantea, D.; Patel, B.; Czyzycki, W.; Domagala, M.; Filo, G.; Jaworowski, J.; Krawczyk, M.; Lisowski, F.; Lisowski, E.; Michałek, M.; Poznański, P.; Płażek, J.; Korcyl, K.; Kozela, A.; Kulessa, P.; Lebiedowicz, P.; Pysz, K.; Schäfer, W.; Szczurek, A.; Fiutowski, T.; Idzik, M.; Mindur, B.; Przyborowski, D.; Swientek, K.; Biernat, J.; Kamys, B.; Kistryn, S.; Korcyl, G.; Krzemien, W.; Magiera, A.; Moskal, P.; Pyszniak, A.; Rudy, Z.; Salabura, P.; Smyrski, J.; Strzempek, P.; Wronska, A.; Augustin, I.; Böhm, R.; Lehmann, I.; Nicmorus Marinescu, D.; Schmitt, L.; Varentsov, V.; Al-Turany, M.; Belias, A.; Deppe, H.; Dzhygadlo, R.; Ehret, A.; Flemming, H.; Gerhardt, A.; Götzen, K.; Gromliuk, A.; Gruber, L.; Karabowicz, R.; Kliemt, R.; Krebs, M.; Kurilla, U.; Lehmann, D.; Löchner, S.; Lühning, J.; Lynen, U.; Orth, H.; Patsyuk, M.; Peters, K.; Saito, T.; Schepers, G.; Schmidt, C. J.; Schwarz, C.; Schwiening, J.; Täschner, A.; Traxler, M.; Ugur, C.; Voss, B.; Wieczorek, P.; Wilms, A.; Zühlsdorf, M.; Abazov, V.; Alexeev, G.; Arefiev, V. A.; Astakhov, V.; Barabanov, M. Yu.; Batyunya, B. V.; Davydov, Y.; Dodokhov, V. Kh.; Efremov, A.; Fechtchenko, A.; Fedunov, A. G.; Galoyan, A.; Grigoryan, S.; Koshurnikov, E. K.; Lobanov, Y. Yu.; Lobanov, V. I.; Makarov, A. F.; Malinina, L. V.; Malyshev, V.; Olshevskiy, A. G.; Perevalova, E.; Piskun, A. A.; Pocheptsov, T.; Pontecorvo, G.; Rodionov, V.; Rogov, Y.; Salmin, R.; Samartsev, A.; Sapozhnikov, M. G.; Shabratova, G.; Skachkov, N. B.; Skachkova, A. N.; Strokovsky, E. A.; Suleimanov, M.; Teshev, R.; Tokmenin, V.; Uzhinsky, V.; Vodopianov, A.; Zaporozhets, S. A.; Zhuravlev, N. I.; Zorin, A. G.; Branford, D.; Glazier, D.; Watts, D.; Böhm, M.; Britting, A.; Eyrich, W.; Lehmann, A.; Pfaffinger, M.; Uhlig, F.; Dobbs, S.; Seth, K.; Tomaradze, A.; Xiao, T.; Bettoni, D.; Carassiti, V.; Cotta Ramusino, A.; Dalpiaz, P.; Drago, A.; Fioravanti, E.; Garzia, I.; Savrie, M.; Akishina, V.; Kisel, I.; Kozlov, G.; Pugach, M.; Zyzak, M.; Gianotti, P.; Guaraldo, C.; Lucherini, V.; Bersani, A.; Bracco, G.; Macri, M.; Parodi, R. F.; Biguenko, K.; Brinkmann, K.; Di Pietro, V.; Diehl, S.; Dormenev, V.; Drexler, P.; Düren, M.; Etzelmüller, E.; Galuska, M.; Gutz, E.; Hahn, C.; Hayrapetyan, A.; Kesselkaul, M.; Kühn, W.; Kuske, T.; Lange, J. S.; Liang, Y.; Metag, V.; Nanova, M.; Nazarenko, S.; Novotny, R.; Quagli, T.; Reiter, S.; Rieke, J.; Rosenbaum, C.; Schmidt, M.; Schnell, R.; Stenzel, H.; Thöring, U.; Ullrich, M.; Wagner, M. N.; Wasem, T.; Wohlfahrt, B.; Zaunick, H.; Ireland, D.; Rosner, G.; Seitz, B.; Deepak, P. N.; Kulkarni, A.; Apostolou, A.; Babai, M.; Kavatsyuk, M.; Lemmens, P. J.; Lindemulder, M.; Loehner, H.; Messchendorp, J.; Schakel, P.; Smit, H.; Tiemens, M.; van der Weele, J. C.; Veenstra, R.; Vejdani, S.; Dutta, K.; Kalita, K.; Kumar, A.; Roy, A.; Sohlbach, H.; Bai, M.; Bianchi, L.; Büscher, M.; Cao, L.; Cebulla, A.; Dosdall, R.; Gillitzer, A.; Goldenbaum, F.; Grunwald, D.; Herten, A.; Hu, Q.; Kemmerling, G.; Kleines, H.; Lehrach, A.; Nellen, R.; Ohm, H.; Orfanitski, S.; Prasuhn, D.; Prencipe, E.; Pütz, J.; Ritman, J.; Schadmand, S.; Sefzick, T.; Serdyuk, V.; Sterzenbach, G.; Stockmanns, T.; Wintz, P.; Wüstner, P.; Xu, H.; Zambanini, A.; Li, S.; Li, Z.; Sun, Z.; Xu, H.; Rigato, V.; Isaksson, L.; Achenbach, P.; Corell, O.; Denig, A.; Distler, M.; Hoek, M.; Karavdina, A.; Lauth, W.; Liu, Z.; Merkel, H.; Müller, U.; Pochodzalla, J.; Sanchez, S.; Schlimme, S.; Sfienti, C.; Thiel, M.; Ahmadi, H.; Ahmed, S.; Bleser, S.; Capozza, L.; Cardinali, M.; Dbeyssi, A.; Deiseroth, M.; Feldbauer, F.; Fritsch, M.; Fröhlich, B.; Jasinski, P.; Kang, D.; Khaneft, D.; Klasen, R.; Leithoff, H. H.; Lin, D.; Maas, F.; Maldaner, S.; Martínez, M.; Michel, M.; Mora Espí, M. C.; Morales Morales, C.; Motzko, C.; Nerling, F.; Noll, O.; Pflüger, S.; Pitka, A.; Rodríguez Piñeiro, D.; Sanchez-Lorente, A.; Steinen, M.; Valente, R.; Weber, T.; Zambrana, M.; Zimmermann, I.; Fedorov, A.; Korjik, M.; Missevitch, O.; Boukharov, A.; Malyshev, O.; Marishev, I.; Balanutsa, V.; Balanutsa, P.; Chernetsky, V.; Demekhin, A.; Dolgolenko, A.; Fedorets, P.; Gerasimov, A.; Goryachev, V.; Chandratre, V.; Datar, V.; Dutta, D.; Jha, V.; Kumawat, H.; Mohanty, A. K.; Parmar, A.; Roy, B.; Sonika, G.; Fritzsch, C.; Grieser, S.; Hergemöller, A.; Hetz, B.; Hüsken, N.; Khoukaz, A.; Wessels, J. P.; Khosonthongkee, K.; Kobdaj, C.; Limphirat, A.; Srisawad, P.; Yan, Y.; Barnyakov, M.; Barnyakov, A. Yu.; Beloborodov, K.; Blinov, A. E.; Blinov, V. E.; Bobrovnikov, V. S.; Kononov, S.; Kravchenko, E. A.; Kuyanov, I. A.; Martin, K.; Onuchin, A. P.; Serednyakov, S.; Sokolov, A.; Tikhonov, Y.; Atomssa, E.; Kunne, R.; Marchand, D.; Ramstein, B.; van de Wiele, J.; Wang, Y.; Boca, G.; Costanza, S.; Genova, P.; Montagna, P.; Rotondi, A.; Abramov, V.; Belikov, N.; Bukreeva, S.; Davidenko, A.; Derevschikov, A.; Goncharenko, Y.; Grishin, V.; Kachanov, V.; Kormilitsin, V.; Levin, A.; Melnik, Y.; Minaev, N.; Mochalov, V.; Morozov, D.; Nogach, L.; Poslavskiy, S.; Ryazantsev, A.; Ryzhikov, S.; Semenov, P.; Shein, I.; Uzunian, A.; Vasiliev, A.; Yakutin, A.; Tomasi-Gustafsson, E.; Roy, U.; Yabsley, B.; Belostotski, S.; Gavrilov, G.; Izotov, A.; Manaenkov, S.; Miklukho, O.; Veretennikov, D.; Zhdanov, A.; Makonyi, K.; Preston, M.; Tegner, P.; Wölbing, D.; Bäck, T.; Cederwall, B.; Rai, A. K.; Godre, S.; Calvo, D.; Coli, S.; De Remigis, P.; Filippi, A.; Giraudo, G.; Lusso, S.; Mazza, G.; Mignone, M.; Rivetti, A.; Wheadon, R.; Balestra, F.; Iazzi, F.; Introzzi, R.; Lavagno, A.; Olave, J.; Amoroso, A.; Bussa, M. P.; Busso, L.; De Mori, F.; Destefanis, M.; Fava, L.; Ferrero, L.; Greco, M.; Hu, J.; Lavezzi, L.; Maggiora, M.; Maniscalco, G.; Marcello, S.; Sosio, S.; Spataro, S.; Birsa, R.; Bradamante, F.; Bressan, A.; Martin, A.; Calen, H.; Ikegami Andersson, W.; Johansson, T.; Kupsc, A.; Marciniewski, P.; Papenbrock, M.; Pettersson, J.; Schönning, K.; Wolke, M.; Galnander, B.; Diaz, J.; Pothodi Chackara, V.; Chlopik, A.; Kesik, G.; Melnychuk, D.; Slowinski, B.; Trzcinski, A.; Wojciechowski, M.; Wronka, S.; Zwieglinski, B.; Bühler, P.; Marton, J.; Steinschaden, D.; Suzuki, K.; Widmann, E.; Zmeskal, J.

2016-10-01

Simulation results for future measurements of electromagnetic proton form factors at overlinePANDA (FAIR) within the PandaRoot software framework are reported. The statistical precision with which the proton form factors can be determined is estimated. The signal channel bar{p}p→ e+e- is studied on the basis of two different but consistent procedures. The suppression of the main background channel, i.e. bar{p}p→ π+π-, is studied. Furthermore, the background versus signal efficiency, statistical and systematical uncertainties on the extracted proton form factors are evaluated using two different procedures. The results are consistent with those of a previous simulation study using an older, simplified framework. However, a slightly better precision is achieved in the PandaRoot study in a large range of momentum transfer, assuming the nominal beam conditions and detector performance.

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.

Flow and heat transfer in parallel channel attached with equally-spaced ribs, 2

International Nuclear Information System (INIS)

Kunugi, Tomoaki; Takizuka, Takakazu

1980-09-01

Using a computer code for the analysis of the flow and heat transfer in a parallel channel attached with equally-spaced ribs, calculations are performed when a pitch to rib-width ratio is 7 : 1, a rib-width to rib-height ratio is 2 : 1 and a channel-height to rib-height is 3 : 1. Assuming that the fluid properties and the heat-flux at the wall of this channel are constant, characteristics of the flow and heat transfer are analyzed in the range of Reynolds number from 10 to 250. The following results are obtained: (1) The separation region behind a rib grows downstream with the increase of Reynolds number. (2) The pressure drop of ribbed channel is greater than that of the smooth channel, and increases as Reynolds number increases. (3) The mean Nusselt number of ribbed channel is about 10 - 11 at the upper wall and about 7.5 at the lower wall in the range of Reynolds number from 10 to 250. (author)

A Design of Solar Proton Telescope for Next Generation Small Satellite

Directory of Open Access Journals (Sweden)

Jongdae Sohn

2012-12-01

Full Text Available The solar proton telescope (SPT is considered as one of the scientific instruments to be installed in instruments for the study of space storm (ISSS which is determined for next generation small satellite-1 (NEXTSat-1. The SPT is the instrument that acquires the information on energetic particles, especially the energy and flux of proton, according to the solar activity in the space radiation environment. We performed the simulation to determine the specification of the SPT using geometry and tracking 4 (GEANT4. The simulation was performed in the range of 0.6-1,000 MeV considering that the proton, which is to be detected, corresponds to the high energy region according to the solar activity in the space radiation environment. By using aluminum as a blocking material and adjusting the energy detection range, we determined total 7 channels (0.6~5, 5~10, 10~20, 20~35, 35~52, 52~72, and >72 MeV for the energy range of SPT. In the SPT, the proton energy was distinguished using linear energy transfer to compare with or discriminate from relativistic electron for the channels P1-P3 which are the range of less than 20 MeV, and above those channels, the energy was determined on the basis of whether silicon semiconductor detector (SSD signal can pass or not. To determine the optimal channel, we performed the conceptual design of payload which uses the SSD. The designed SPT will improve the understanding on the capture and decline of solar energetic particles at the radiation belt by measuring the energetic proton.

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

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

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

Nuclear interactions for 15 GeV/c protons and pions under random and channeling conditions in germanium single crystals

CERN Document Server

Andersen, S K; Fich, O.; Golovchenko, J.A.; Nielsen, Henry; Schiott, H.E.; Uggerhoj, E.; Vraast-Thomsen, C.; Charpak, Georges; Petersen, G.; Sauli, F.; Ponpon, J.P.; Siffert, P.

1978-01-01

Strong directional effects for nuclear-reaction probabilities have been observed when 15 GeV/ c protons and pions are incident on a 4.2 mm Ge single crystal. In the random situation, our measurements are in agreement with Glauber's theory of diffraction scattering and with published particle-production data. When protons are incident in an aligned direction, the nuclear-reaction probabilities fall off very drastically but in a way which is in agreement with standard channeling theory; for aligned negative pions where a simple channeling theory is lacking, there is some experimental indication that nuclear-reaction probabilities are enhanced compared to the corresponding random rates, an indication which is supported by detailed computer-simulation studies.

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...

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.

Single-phase convection heat transfer characteristics of pebble-bed channels with internal heat generation

International Nuclear Information System (INIS)

Meng Xianke; Sun Zhongning; Xu Guangzhan

2012-01-01

Graphical abstract: The core of the water-cooled pebble bed reactor is the porous channels which stacked with spherical fuel elements. The gaps between the adjacent fuel elements are complex because they are stochastic and often shift. We adopt electromagnetic induction heating method to overall heat the pebble bed. By comparing and analyzing the experimental data, we get the rule of power distribution and the rule of heat transfer coefficient with particle diameter, heat flux density, inlet temperature and working fluid's Re number. Highlights: ► We adopt electromagnetic induction heating method to overall heat the pebble bed to be the internal heat source. ► The ball diameter is smaller, the effect of the heat transfer is better. ► With Re number increasing, heat transfer coefficient is also increasing and eventually tends to stabilize. ► The changing of heat power makes little effect on the heat transfer coefficient of pebble bed channels. - Abstract: The reactor core of a water-cooled pebble bed reactor includes porous channels that are formed by spherical fuel elements. This structure has notably improved heat transfer. Due to the variability and randomness of the interstices in pebble bed channels, heat transfer is complex, and there are few studies regarding this topic. To study the heat transfer characters of pebble bed channels with internal heat sources, oxidized stainless steel spheres with diameters of 3 and 8 mm and carbon steel spheres with 8 mm diameters are used in a stacked pebble bed. Distilled water is used as a refrigerant for the experiments, and the electromagnetic induction heating method is used to heat the pebble bed. By comparing and analyzing the experimental results, we obtain the governing rules for the power distribution and the heat transfer coefficient with respect to particle diameter, heat flux density, inlet temperature and working fluid Re number. From fitting of the experimental data, we obtain the dimensionless average

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.

Present status of heat transfer in narrow gap rectangular channel

International Nuclear Information System (INIS)

Sudo, Yukio; Kaminaga, Masanori

1990-01-01

In the safety evaluation for research nuclear reactors, at the time of abnormal transient change and accidents, after the tripping of a primary coolant pump, such event that the flow direction of coolant in a core reverses from steady downward flow to rising flow is supposed. In this case, the coexisting convection field, in which free convection and forced convection coexist, arises in place of forced convection, and especially in the research reactors using plate type fuel like JRR-3, it is important to grasp the heat transfer characteristics in the coexisting convection field in a narrow channel. Jackson et al. proposed the heat transfer correlation equation which can be applied to wide conditions including the coexisting convection zone, but its applicability to a narrow channel has not been confirmed. Based on the experimental results, in this study, the effect that the decrease of gap exerts to the convection heat transfer characteristics reported so far was investigated. The experiment and the results are reported. In this experiment on the coexisting convection zone in a narrow gap, the effect of main flow acceleration arose sufficiently large as compared with the effect of buoyancy, and heat transfer was promoted. (K.I.)

Numerical study on channel size effect for proton exchange membrane fuel cell with serpentine flow field

International Nuclear Information System (INIS)

Wang Xiaodong; Yan Weimon; Duan Yuanyuan; Weng Fangbor; Jung Guobin; Lee Chiyuan

2010-01-01

This work numerically investigates the effect of the channel size on the cell performance of proton exchange membrane (PEM) fuel cells with serpentine flow fields using a three-dimensional, two-phase model. The local current densities in the PEM, oxygen mass flow rates and liquid water concentrations at the interface of the cathode gas diffusion layer and catalyst layer were analyzed to understand the channel size effect. The predictions show that smaller channel sizes enhance liquid water removal and increase oxygen transport to the porous layers, which improve cell performance. Additionally, smaller channel sizes also provide more uniform current density distributions in the cell. However, as the channel size decreases, the total pressure drops across the cell increases, which leads to more pump work. With taking into account the pressure losses, the optimal cell performance occurs for a cell with a flow channel cross-sectional area of 0.535 x 0.535 mm 2 .

Experimental studies on heat transfer to supercritical water in 2 × 2 rod bundle with two channels

International Nuclear Information System (INIS)

Gu, H.Y.; Hu, Z.X.; Liu, D.; Xiao, Y.; Cheng, X.

2015-01-01

Highlights: • Heat transfer to supercritical water in a 2 × 2 rod bundle is investigated. • Effects of system parameters on heat transfer in bundle are analyzed. • The test data were compared with twenty heat transfer correlations. - Abstract: The experiment of heat transfer to supercritical water in 2 × 2 rod bundle is performed at Shanghai Jiao Tong University. The test section consists of two channels separated by a square steel assembly box with rounded corners. Water flows downward in the first channel and then turns upward in the second channel to cool the 2 × 2 rod bundle installed inside the assembly box. The bundle consists of four heated rods of 10 mm in O.D. and 1.18 in pitch-to-diameter ratio. The fluid enthalpy in the first channel increases due to the heat transfer through the assembly box when flowing downward. The minimum fluid enthalpy increase in the first channel appears at the pseudo-critical region due to the small temperature difference between the two channels. Effects of various parameters on heat transfer behavior inside the 2 × 2 rod bundle are similar to those observed in tube or annuli. No special phenomenon in heat transfer is observed during the mass flux and power transient. The steady-state heat transfer correlation is applicable to predict the heat transfer in the mass or power transient sequence. In addition, the importance of several dimensionless numbers and the accuracy of 20 heat transfer correlations are assessed. It is concluded that the buoyancy parameter proposed by Cheng et al. (2009) shows unique effect on heat transfer coefficient. Among the 20 selected heat transfer correlations, the correlations of Jackson and Fewster (1975) and Bishop et al. (1964) give the best predictions when compared with the experimental data

Thermodynamic analysis of the effect of channel geometry on heat transfer in double-layered microchannel heat sinks

International Nuclear Information System (INIS)

Zhai, Yuling; Li, Zhouhang; Wang, Hua; Xu, Jianxin

2017-01-01

Highlights: • A novel geometry with rectangular and complex channels in each layer is presented. • It shows lower pressure drop and more uniform temperature distribution. • The essence of enhanced heat transfer is analyzed from thermodynamics. - Abstract: Novel double-layered microchannel heat sinks with different channel geometries in each layer (Structure 2 for short) are designed to reduce pressure drop and maintain good heat transfer performance, which is compared with structure 1 (the same of complex channel geometry in each layer). The effect of parallel flow, counter flow and different channel geometries on heat transfer is studied numerically. Moreover, the essence of heat transfer enhancement is analyzed by thermodynamics. On one hand, the synergy relationship between flow field and temperature field is analyzed by field synergy principle. On the other hand, the irreversibility of heat transfer is studied by transport efficiency of thermal energy. The results show that the temperature distribution of counter flow is more uniform than that of parallel flow. Furthermore, heat dissipation and pressure drop of structure 2 are both better and lower than that of structure 1. Form the viewpoint of temperature distribution, structure C2 (i.e., counter flow with rectangular channels in upper layer and complex channels in bottom layer) presents the most uniform bottom temperature for microelectronic cooling. However, comprehensive heat transfer performance of structure P2 (i.e., parallel flow with rectangular channels in upper layer and complex channels in bottom layer) shows the best from the viewpoint of thermodynamics. The reasons can be ascribed to the channel geometry of structure P2 can obviously improve the synergy relationship between temperature and velocity fields, reduce fluid temperature gradient and heat transfer irreversibility.

Heat transport and surface heat transfer with helium in rotating channels

International Nuclear Information System (INIS)

Schnapper, C.

1978-06-01

Heat transport and surface heat transfer with helium in rotating radially arranged channels were experimentally studied with regard to cooling of large turbogenerators with superconducting windings. Measurements with thermosiphon and thermosiphon loops of different channel diameters were performed, and results are presented. The thermodynamic state of the helium in a rotating thermosiphon and the mass flow rate in a thermosiphon loop is characterized by formulas. Heat transport by directed convection in thermosiphon loops is found to be more efficient 12 cm internal convection in thermosiphons. Steady state is reached sooner in thermosiphon loops than in thermosiphons, when heat load suddenly changes. In a very large centrifugal field single-phase heat transfer with natural and forced convection is described by similar formulas which are also applicable 10 thermosiphons in gravitation field or to heat transfer to non-rotating helium. (orig.) [de

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.

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.

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.

Convective heat transfer in MHD channels and its influence on channel performance

International Nuclear Information System (INIS)

Ahluwalia, R.K.; Doss, E.D.

1980-01-01

The limitations of the integral boundary layer methods and the potential of the differential boundary layer method in analyzing MHD channel flows are assessed. The sensitivity of results from the integral method to the parametrization of boundary layer profiles and calculation of wall heat transfer is established. A mixing-length type turbulence model for flow on rough walls is developed and validated by comparison with experimental data. The turbulence model is used in a quasi-three-dimensional boundary layer model to evaluate the influence of wall roughness and pressure gradients on the flow characteristics and performance of MHD channels. The behaviors of skin friction and Stanton number calculated from the analytical model are found to differ considerably from the empirical correlations valid for non-MHD flows without pressure gradients

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)

Wireless Power Transfer Impact on Data Channel

OpenAIRE

Baikova, Elena N.; Valtchev, Stanimir S.; Melício, R.; Fernão Pires, V.

2016-01-01

Trabalho apresentado no 23rd International Symposium on Power Electronics, Electrical Drives, Automation and Motion (Speedam, 2016), 22-24 junho de 2016, Capri, Itália This paper presents measurement results and analysis of the interference produced by the high-power electromagnetic field in a wireless energy transfer system. Through this analysis it is expected to be possible to evaluate the influence of the strong electromagnetic field on the data transmission channel. The wireless power...

Experimental study on the effects of channel gap size on mixed convection heat transfer characteristics in vertical rectangular channels heated from both sides

International Nuclear Information System (INIS)

Sudo, Y.; Kaminaga, M.

1990-01-01

The effects of channel gap size on mixed forced and free convective heat transfer characteristics were experimentally investigated for water flowing near atmospheric pressure in a 750 mm long and 50 mm wide channel heated from both sides. The channel gap sizes investigated were 2.5, 6, 18 and 50 mm. Experiments were carried out for both aiding and opposing forced convective flows with a Reynolds number Re x of 4x10 to 6x10 6 and a Grashof number Gr x of 2x10 4 to 6x10 11 , where the distance x from the inlet of the channel is adopted as the characteristic length in Re x and Gr x . As for the results, the following were revealed for the parameters ranges investigated in this study. (1) When the dimensionless parameter, Gr x /Re x 21/8 Pr 1/2 is less than 10 -4 , the flow shows the nature of forced convective heat transfer for a channel with any channel gap size in both aiding and opposing flows. (2) When Gr x /Re x 21/8 Pr 1/2 is larger than 10 -2 , the flow shows the nature of free convective heat transfer for a channel with any channel gap size in both aiding and opposing flows. (3) When Gr x /Re x 21/8 Pr 1/2 is between 10 -4 and 10 -2 for the channel with a channel gap size equal to or larger than 6 mm, the heat transfer coefficients in both aiding and opposing flows become, on the average, higher than those predicted by the previous correlations for either the pure turbulent forced convection or the pure free convection, and can be expressed in simple forms with a combination of Gr x /Re x 21/8 Pr 1/2 and the previous correlation for either the pure turbulent forced convection or the free convection along a flat plate. (4) When Gr x /Re x 21/8 Pr 1/2 is between 10 -4 and 10 -2 for the channel with a channel gap size of 2.5 mm, the heat transfer coefficients in both aiding and opposing flows also become, on the average, higher than those predicted by the previous correlations for either the pure turbulent forced convection or the pure free convection. (orig./GL)

Heat transfer including radiation and slag particles evolution in MHD channel-I

International Nuclear Information System (INIS)

Im, K.H.; Ahluwalia, R.K.

1980-01-01

Accurate estimates of convective and radiative heat transfer in the magnetohydrodynamic channel are provided. Calculations performed for a base load-size channel indicate that heat transfer by gas radiation almost equals that by convection for smooth walls, and amounts to 70% as much as the convective heat transfer for rough walls. Carbon dioxide, water vapor, and potassium atoms are the principal participating gases. The evolution of slag particles by homogeneous nucleation and condensation is also investigated. The particle-size spectrum so computed is later utilized to analyze the radiation enhancement by slag particles in the MHD diffuser. The impact of the slag particle spectrum on the selection of a workable and design of an efficient seed collection system is discussed

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

[Ion channels that are sensitive to the extracellular concentration of protons: their structure, function, pharmacology and pathophysiology].

Science.gov (United States)

Mercado, F; Vega, R; Soto, E

Acid sensing ion channels (ASIC) members of the ENaC degenerine channel family, have been shown to participate in various sensorial pathways including nociception, also they have been shown to participate in synaptic transmission, learning and memory processes and in the physiopathology of the ischemic stroke. The proton concentration in the organism is strictly regulated by distinct buffer systems. Drastic changes of pH are generated only by pathological conditions as is the ischemia; however, some physiological processes may produce local changes in the extracellular pH. Recently, a new family of proton receptors known as ASIC has been cloned. These are ionic channels inactivated at physiological pH (7.4) and activated with a pH fall (increase in H+ concentration). ASICs are permeable to sodium ions and in a lesser degree to calcium ions, activation of these channels leads to an increase in cell excitability. The ASICs are distributed widely in the central and peripheral nervous system, and in specialized epithelia. In the past few years they have become a focus of interest due to its role in nociception, taste perception, long term potentation and the physiopathology of ischemic stroke. In this review we address the most relevant molecular, physiological and pharmacological aspects of the ASICs, its participation in some pathological process, and the perspectives of basic and clinic investigation in this arising research field.

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.

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.

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

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.

Analytical study of narrow channel flow for a spallation target system design

Energy Technology Data Exchange (ETDEWEB)

Islam, Md. Shafiqul; Monde, Masanori [Saga Univ., Saga (Japan); Terada, Atsuhiko; Kinoshita, Hidetaka; Hino, Ryutaro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-07-01

Heat transfer and pressure drop characteristics under fully developed turbulent water flow condition were analyzed over a two-dimensional narrow rectangular channel whose height is H=1.2 mm. The channel configuration and water flow condition simulate forced convection cooling of a spallation target system components design such as a solid target and a proton beam window. The high-Reynolds number form of the standard k - {epsilon} and RNG k - {epsilon} models employing wall functions for the Reynolds number (Re) range of 7,000 to 22,000 were used in the analyses. As for heat transfer characteristics of a smooth channel, the Nusselt number obtained by the standard k - {epsilon} model agreed very well with the Dittus-Boelter correlation. No significant differences in friction factors for the smooth channel were observed for these two models, which agreed well with the Blasius correlation. However, the standard k - {epsilon} model could not predict friction factors well for the rib-roughened channel. (author)

Analytical study of narrow channel flow for a spallation target system design

International Nuclear Information System (INIS)

Islam, Md. Shafiqul; Monde, Masanori; Terada, Atsuhiko; Kinoshita, Hidetaka; Hino, Ryutaro

2001-07-01

Heat transfer and pressure drop characteristics under fully developed turbulent water flow condition were analyzed over a two-dimensional narrow rectangular channel whose height is H=1.2 mm. The channel configuration and water flow condition simulate forced convection cooling of a spallation target system components design such as a solid target and a proton beam window. The high-Reynolds number form of the standard k - ε and RNG k - ε models employing wall functions for the Reynolds number (Re) range of 7,000 to 22,000 were used in the analyses. As for heat transfer characteristics of a smooth channel, the Nusselt number obtained by the standard k - ε model agreed very well with the Dittus-Boelter correlation. No significant differences in friction factors for the smooth channel were observed for these two models, which agreed well with the Blasius correlation. However, the standard k - ε model could not predict friction factors well for the rib-roughened channel. (author)

Calculation of channels for forming and transport of medical proton beams at the JINR phasotron

International Nuclear Information System (INIS)

Kuz'min, E.S.; Mirokhin, I.V.; Molokanov, A.G.; Obukhov, Yu.L.; Savchenko, O.V.

1984-01-01

Results of numerical simulation of shaping and transporting processes of therapeutic proton beams with a modified Bragg curve at the JINR phasotron are presented. The mean energy of proton beams are about 100, 130 and 200 MeV. To provide the flat-topped depth-dose distributions with a steep back slope, the method of shaping with a necessary energy spectrum from a nonmonoenergetic beam is used. It is shown by the calculations that it is possible to choose such modes of the channel operation at which clinical-physical requirements to the parameters of medical proton beams are satisfied. Extensions of flat-tops of dose peaks are 1.3 g/cm 2 , 1.7 g/cm 2 and 3.5 g/cm 2 for the 100 MeV, 130 MeV and 200 MeV beam energies, respectively. Dose rate in the peaks of modified distributions are not less than 100 rad per minute

A Mathematical Model of Membrane Gas Separation with Energy Transfer by Molecules of Gas Flowing in a Channel to Molecules Penetrating this Channel from the Adjacent Channel

Directory of Open Access Journals (Sweden)

Szwast Maciej

2015-06-01

Full Text Available The paper presents the mathematical modelling of selected isothermal separation processes of gaseous mixtures, taking place in plants using membranes, in particular nonporous polymer membranes. The modelling concerns membrane modules consisting of two channels - the feeding and the permeate channels. Different shapes of the channels cross-section were taken into account. Consideration was given to co-current and counter-current flows, for feeding and permeate streams, respectively, flowing together with the inert gas receiving permeate. In the proposed mathematical model it was considered that pressure of gas changes along the length of flow channels was the result of both - the drop of pressure connected with flow resistance, and energy transfer by molecules of gas flowing in a given channel to molecules which penetrate this channel from the adjacent channel. The literature on membrane technology takes into account only the drop of pressure connected with flow resistance. Consideration given to energy transfer by molecules of gas flowing in a given channel to molecules which penetrate this channel from the adjacent channel constitute the essential novelty in the current study. The paper also presents results of calculations obtained by means of a computer program which used equations of the derived model. Physicochemical data concerning separation of the CO2/CH4 mixture with He as the sweep gas and data concerning properties of the membrane made of PDMS were assumed for calculations.

Mathematical Modeling Analysis and Optimization of Key Design Parameters of Proton-Conductive Solid Oxide Fuel Cells

Directory of Open Access Journals (Sweden)

Hong Liu

2014-01-01

Full Text Available A proton-conductive solid oxide fuel cell (H-SOFC has the advantage of operating at higher temperatures than a PEM fuel cell, but at lower temperatures than a SOFC. This study proposes a mathematical model for an H-SOFC in order to simulate the performance and optimize the flow channel designs. The model analyzes the average mass transfer and species’ concentrations in flow channels, which allows the determination of an average concentration polarization in anode and cathode gas channels, the proton conductivity of electrolyte membranes, as well as the activation polarization. An electrical circuit for the current and proton conduction is applied to analyze the ohmic losses from an anode current collector to a cathode current collector. The model uses relatively less amount of computational time to find the V-I curve of the fuel cell, and thus it can be applied to compute a large amount of cases with different flow channel dimensions and operating parameters for optimization. The modeling simulation results agreed satisfactorily with the experimental results from literature. Simulation results showed that a relatively small total width of flow channel and rib, together with a small ratio of the rib’s width versus the total width, are preferable for obtaining high power densities and thus high efficiency.

Enhanced heat transfer with corrugated flow channel in anode side of direct methanol fuel cells

International Nuclear Information System (INIS)

Heidary, H.; Abbassi, A.; Kermani, M.J.

2013-01-01

Highlights: • Effect of corrugated flow channel on the heat exchange of DMFC is studied. • Corrugated boundary (except rectangular type) increase heat transfer up to 90%. • Average heat transfer in rectangular-corrugated boundary is less than straight one. • In Re > 60, wavy shape boundary has highest heat transfer. • In Re < 60, triangular shape boundary has highest heat transfer. - Abstract: In this paper, heat transfer and flow field analysis in anode side of direct methanol fuel cells (DMFCs) is numerically studied. To enhance the heat exchange between bottom cold wall and core flow, bottom wall of fluid delivery channel is considered as corrugated boundary instead of straight (flat) one. Four different shapes of corrugated boundary are recommended here: rectangular shape, trapezoidal shape, triangular shape and wavy (sinusoidal) shape. The top wall of the channel (catalyst layer boundary) is taken as hot boundary, because reaction occurs in catalyst layer and the bottom wall of the channel is considered as cold boundary due to coolant existence. The governing equations are numerically solved in the domain by the control volume approach based on the SIMPLE technique (1972). A wide spectrum of numerical studies is performed over a range of various shape boundaries, Reynolds number, triangle block number, and the triangle block amplitude. The performed parametric studies show that corrugated channel with trapezoidal, triangular and wavy shape enhances the heat exchange up to 90%. With these boundaries, cooling purpose of reacting flow in anode side of DMFCs would be better than straight one. Also, from the analogy between the heat and mass transfer problems, it is expected that the consumption of reacting species within the catalyst layer of DMFCs enhance. The present work provides helpful guidelines to the bipolar plate manufacturers of DMFCs to considerably enhance heat transfer and performance of the anode side of DMFC

A proton-activated, outwardly rectifying chloride channel in human umbilical vein endothelial cells

International Nuclear Information System (INIS)

Ma Zhiyong; Zhang Wei; Chen Liang; Wang Rong; Kan Xiaohong; Sun Guizhen; Liu Chunxi; Li Li; Zhang Yun

2008-01-01

Extracellular acidic pH-activated chloride channel I Cl,acid , has been characterized in HEK 293 cells and mammalian cardiac myocytes. This study was designed to characterize I Cl,acid in human umbilical vein endothelial cells(HUVECs). The activation and deactivation of the current rapidly and repeatedly follows the change of the extracellular solution at pH 4.3, with the threshold pH 5.3. In addition, at very positive potentials, the current displays a time-dependent facilitation. pH-response relationship for I Cl,acid revealed that EC 50 is pH 4.764 with a threshold pH value of pH 5.3 and nH of 14.545. The current can be blocked by the Cl - channel inhibitor DIDS (100 μM). In summary, for the first time we report the presence of proton-activated, outwardly rectifying chloride channel in HUVECs. Because an acidic environment can develop in local myocardium under pathological conditions such as myocardial ischemia, I Cl,acid would play a role in regulation of EC function under these pathological conditions

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.

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

Effect of flow field with converging and diverging channels on proton exchange membrane fuel cell performance

International Nuclear Information System (INIS)

Zehtabiyan-Rezaie, Navid; Arefian, Amir; Kermani, Mohammad J.; Noughabi, Amir Karimi; Abdollahzadeh, M.

2017-01-01

Highlights: • Effect of converging and diverging channels on fuel cell performance. • Over rib flow is observed from converging channels to neighbors. • Proposed flow field enriches oxygen level and current density in catalyst layer. • Net output power is enhanced more than 16% in new flow field. - Abstract: In this study, a novel bipolar flow field design is proposed. This new design consists of placed sequentially converging and diverging channels. Numerical simulation of cathode side is used to investigate the effects of converging and diverging channels on the performance of proton exchange membrane fuel cells. Two models of constant and variable sink/source terms were implemented to consider species consumption and production. The distribution of oxygen mole fraction in gas diffusion and catalyst layers as a result of transverse over rib velocity is monitored. The results indicate that the converging channels feed two diverging neighbors. This phenomenon is a result of the over rib velocity which is caused by the pressure difference between the neighboring channels. The polarization curves show that by applying an angle of 0.3° to the channels, the net electrical output power increases by 16% compared to the base case.

Experimental study of natural convective heat transfer in a vertical hexagonal sub channel

International Nuclear Information System (INIS)

Tandian, Nathanael P.; Umar, Efrizon; Hardianto, Toto; Febriyanto, Catur

2012-01-01

The development of new practices in nuclear reactor safety aspects and optimization of recent nuclear reactors, including the APWR and the PHWR reactors, needs a knowledge on natural convective heat transfer within sub-channels formed among several nuclear fuel rods or heat exchanger tubes. Unfortunately, the currently available empirical correlation equations for such heat transfer modes are limited and researches on convective heat transfer within a bundle of vertical cylinders (especially within the natural convection modes) are scarcely done. Although boundary layers around the heat exchanger cylinders or fuel rods may be dominated by their entry regions, most of available convection correlation equations are for fully developed boundary layers. Recently, an experimental study on natural convective heat transfer in a subchannel formed by several heated parallel cylinders that arranged in a hexagonal configuration has been being done. The study seeks for a new convection correlation for the natural convective heat transfer in the sub-channel formed among the hexagonal vertical cylinders. A new convective heat transfer correlation equation has been obtained from the study and compared to several similar equations in literatures.

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...

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.

Tools for designing the cooling system of a proton exchange membrane fuel cell

International Nuclear Information System (INIS)

Soupremanien, Ulrich; Le Person, Stéphane; Favre-Marinet, Michel; Bultel, Yann

2012-01-01

Proton exchange membrane fuel cell (PEMFC) requires a careful management of the heat distribution inside the stack. The proton exchange membrane is the most sensitive element of this thermal management and it must operate under specific conditions in order to increase the lifetime and also the output power of the fuel cell. These last decades, the enhancement of the output power of the PEMFC has led the manufacturers to greatly improve the heat transfer effectiveness for cooling such systems. In addition, homogenizing the bipolar plate temperature increases the lifetime of the system by limiting the occurrence of strong thermal gradients. In this context, using a fluid in boiling conditions to cool down the PEMFC seems to be very suitable for this purpose. In order to compare the thermal performances between a coolant used in single-phase flow or in boiling flow conditions, we have built an experimental set-up allowing the investigation of cooling flows for these two conditions. Moreover, the geometry of the cooling channels is one of the key parameters which allows the improvement of the thermal performances. Indeed, the size or the aspect ratio of these channels could be designed in order to decrease the thermal system response. The sizing of the fuel cell cooling system is of paramount importance in boiling flow conditions because it can modify, not only the pressure losses along the channel and the heat transfer coefficient like in a single-phase flow but also, the onset of nucleate boiling (ONB) and the dryout point or critical heat flux (CHF). Thus, in order to understand some heat transfer mechanisms, which are geometry-dependent, a parametric study was completed by considering flows in four different rectangular channels. Finally, this study allows a better insight on the optimization of the geometrical parameters which improve the thermal performances of a PEMFC, from a cooling strategy aspect point of view. - Highlights: ► Parameters for the using of a

Heat transfer characteristics in a channel fitted with zigzag-cut baffles

Energy Technology Data Exchange (ETDEWEB)

Nuntadusit, Chayut; Waehayee, Makatar [Prince of Songkla University, Hat Yai (Thailand); Piya, Ibroheng [Princess of Naradhiwas University, Naradhiwas (Thailand); Eiamsa-ard, Smith [Mahanakorn University of Technology, Bangkok (Thailand)

2015-06-15

The heat transfer characteristics were experimentally investigated in a wind channel with different types of cut baffles for heat transfer augmentation. The aim of using zigzag-cut baffles is to create 3D flow structure behind the baffles instead of transverse vortex flow leading to enhance heat transfer. In this study, 4 types of baffles were examined; conventional baffle (Rectangular cross section with no cut), baffle with rectangular zigzag-cut, baffle with triangle zigzag-cut at 45 degree and at 90 degree. All of the baffles have the same height at H = 15 mm and flow blocking area. In the experiment, the row of seven baffles was attached on the inner surface of wind channel. The effects of pitch spacing length were also investigated at baffle pitch distance P/H = 4, 6 and 8 (H: Height of baffle). The experiments were performed at constant Reynolds number (Re) of 20000. The heat transfer patterns via Thermochromic liquid crystal sheet were visualized and recorded with a digital camera. The recorded images were then analyzed with image processing technique to obtain the distribution of Nusselt number. The flow characteristics pass through the baffles were also numerically studied with CFD simulation for understanding the heat transfer characteristics. The friction losses were measured to evaluate the thermal performance for each baffle. It was found that the baffle with rectangular zigzag-cut gives the best thermal performance due to heat transfer augmentation in upstream and downstream side of baffle.

Supercritical heat transfer in an annular channel with two-sided heaing

International Nuclear Information System (INIS)

Sergeev, V.V.; Remizov, O.V.; Gal'chenko, Eh.F.

1986-01-01

The paper deals with experimental inestigation into worsening of heat transfer at forced up flow in steam-water mixture in a vertical annular channel with two-sided heating and development of technique for calculation of supercritical heat exchange in this channel. Bench-scale experiments are carried out at high-pressure at mass rates of the coolant equal to 300-865 kg/(m 2 x s), pressure of 9.8-17.8 MPa and heat flux on the internal surface - 20-400 kW/m 2 , on the external surface - 35-450 kW/m 2 . Technique for calculation of supercritical heat exchange in channels with one- and two-sided heating is suggested. Analysis of the obtained experimental data permits to determine conditions for arising departure nucleate boiling on the internal and external surfaces and on both surfaces simultaneously. It is concluded that the suggested technique of calculation adequately reflects the effect of regime parameters of coolant flow on temperature regime of heat transferring surfaces in the supercritical area

Water droplet accumulation and motion in PEM (Proton Exchange Membrane) fuel cell mini-channels

International Nuclear Information System (INIS)

Carton, J.G.; Lawlor, V.; Olabi, A.G.; Hochenauer, C.; Zauner, G.

2012-01-01

Effective water management is one of the key strategies for improving low temperature PEM (Proton Exchange Membrane) fuel cell performance and durability. Phenomena such as membrane dehydration, catalyst layer flooding, mass transport and fluid flow regimes can be affected by the interaction, distribution and movement of water in flow plate channels. In this paper a literature review is completed in relation to PEM fuel cell water flooding. It is clear that droplet formation, movement and interaction with the GDL (Gas Diffusion Layer) have been studied extensively. However slug formation and droplet accumulation in the flow channels has not been analysed in detail. In this study, a CFD (Computational Fluid Dynamic) model and VOF (Volume of Fluid) method is used to simulate water droplet movement and slug formation in PEM fuel cell mini-channels. In addition, water slug visualisation is recorded in ex situ PEM fuel cell mini-channels. Observation and simulation results are discussed with relation to slug formation and the implications to PEM fuel cell performance. -- Highlights: ► Excess water in mini-channels from the collision and coalescence of droplets can directly form slugs in PEM fuel cells. ► Slugs can form at low flow rates so increasing the flow rate can reduce the size and frequency of slugs. ► One channel of a double serpentine mini-channel may become blocked due to the redistribution of airflow and pressure caused by slug formation. ► Correct GDL and mini-channel surface coatings are essential to reduce slug formation and stagnation. ► Having geometry changes (bends and steps) in the flow fields can disrupt slug movement and avoid channel blockages.

Hv 1 Proton Channels in Dinoflagellates: Not Just for Bioluminescence?

Science.gov (United States)

Kigundu, Gabriel; Cooper, Jennifer L; Smith, Susan M E

2018-04-26

Bioluminescence in dinoflagellates is controlled by H V 1 proton channels. Database searches of dinoflagellate transcriptomes and genomes yielded hits with sequence features diagnostic of all confirmed H V 1, and show that H V 1 is widely distributed in the dinoflagellate phylogeny including the basal species Oxyrrhis marina. Multiple sequence alignments followed by phylogenetic analysis revealed three major subfamilies of H V 1 that do not correlate with presence of theca, autotrophy, geographic location, or bioluminescence. These data suggest that most dinoflagellates express a H V 1 which has a function separate from bioluminescence. Sequence evidence also suggests that dinoflagellates can contain more than one H V 1 gene. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

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.

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

Dynamic behavior of liquid water transport in a tapered channel of a proton exchange membrane fuel cell cathode

NARCIS (Netherlands)

Akhtar, N.; Kerkhof, P.J.A.M.

2011-01-01

A numerical model of a proton exchange membrane fuel cell (PEMFC) cathode with a tapered channel design has been developed in order to examine the dynamic behavior of liquid water transport. Three-dimensional, transient simulations employing the level-set method (available in COMSOL 3.5a, a

Numerical investigation of fluid flow and heat transfer under high heat flux using rectangular micro-channels

KAUST Repository

Mansoor, Mohammad M.

2012-02-01

A 3D-conjugate numerical investigation was conducted to predict heat transfer characteristics in a rectangular cross-sectional micro-channel employing simultaneously developing single-phase flows. The numerical code was validated by comparison with previous experimental and numerical results for the same micro-channel dimensions and classical correlations based on conventional sized channels. High heat fluxes up to 130W/cm 2 were applied to investigate micro-channel thermal characteristics. The entire computational domain was discretized using a 120×160×100 grid for the micro-channel with an aspect ratio of (α=4.56) and examined for Reynolds numbers in the laminar range (Re 500-2000) using FLUENT. De-ionized water served as the cooling fluid while the micro-channel substrate used was made of copper. Validation results were found to be in good agreement with previous experimental and numerical data [1] with an average deviation of less than 4.2%. As the applied heat flux increased, an increase in heat transfer coefficient values was observed. Also, the Reynolds number required for transition from single-phase fluid to two-phase was found to increase. A correlation is proposed for the results of average Nusselt numbers for the heat transfer characteristics in micro-channels with simultaneously developing, single-phase flows. © 2011 Elsevier Ltd.

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.

Overview of LEI investigations on heat transfer and flow structure in gas-cooled spheres packings and channels

International Nuclear Information System (INIS)

Vilemas, J.; Uspuras, E.; Rimkevicius, S.; Kaliatka, A.; Pabarcius, R.

2002-01-01

In this paper experimental investigations on heat transfer and hydrodynamics in various gas-cooled channels over wide ranges of geometrical and performance parameters performed at Lithuanian Energy Institute are presented. Overview introduces long-term experience on investigations of local and average heat transfer, hydraulic drag in various types of sphere packings, in smooth, helical tubes and annular channels equipped with smooth/rough or helical inner lubes, such bundle of twisted tubes, as well as turbulent flow structure and the effects of variable physical properties of gas heat carriers on local heat transfer in channels of different cross sections. Lithuanian Energy Institute has accumulated long term experience in the field of heat transfer investigations and has good experimental basis for providing such studies and following analytical analysis. (author)

Experimental study on single-phase convection heat transfer characteristics of pebble bed channels with internal heat generation

International Nuclear Information System (INIS)

Meng Xianke; Sun Zhongning; Zhou Ping; Xu Guangzhan

2012-01-01

The water-cooled pebble bed reactor core is the porous channels stacked with spherical fuel elements, having evident effect on enhancing heat transfer. Owing to the variability and randomness characteristics of it's interstice, pebble bed channels have a very complex heat transfer situation and have little correlative research. In order to research the heat transfer characters of pebble bed channels with internal heat source, electromagnetic induction heating method was adopted for overall heating the pebble bed which was composed of 8 mm diameter steel balls, and the internal heat transfer characteristics were researched. By comparing and analyzing the experimental data, the rule of power distribution and heat transfer coefficient with heat flux density, inlet temperature and working fluid's Re were got. According to the experimental data fitting, the dimensionless average heat transfer coefficient correlation criteria was got. The fitting results are good agreement with the experimental results within 12% difference. (authors)

Proton transfer and unimolecular decay in the low-energy-reaction dynamics of H3O+ with acetone

International Nuclear Information System (INIS)

Creasy, W.R.; Farrar, J.M.

1983-01-01

The title reaction has been studied at collision energies of 0.83 and 2.41 eV. Direct reaction dynamics have been observed at both energies and an increasingly high fraction of the total energy appears in product translation as the collision energy increases. This result is consistent with the concept of induced repulsive energy release, which becomes more effective as trajectories sample the corner of the potential energy surface. At the higher collision energy, the protonated acetone cation undergoes two unimolecular decay channels: C-C bond cleavage to CH 3 CO + and CH 4 , and C-O bond cleavagto C 3 H 5 + (presumably to allyl cation) and H 2 O. The CH 3 CO + channel, endothermic relative to ground state protonated acetone cations by 0.74 eV, appears to liberate 0.4 eV in relative product translation while the C 3 H 5 + channel, endothermic by 2.17 eV, liberates only 0.07 eV in relative translation. These results are discussed in terms of the location on the reaction coordinate and magnitudes of potential energy barriers to 1,3-hydrogen atoms shifts which must precede the bond cleavage processes

Comparative Study of Convective Heat Transfer Performance of Steam and Air Flow in Rib Roughened Channels

Science.gov (United States)

Ma, Chao; Ji, Yongbin; Ge, Bing; Zang, Shusheng; Chen, Hua

2018-04-01

A comparative experimental study of heat transfer characteristics of steam and air flow in rectangular channels roughened with parallel ribs was conducted by using an infrared camera. Effects of Reynolds numbers and rib angles on the steam and air convective heat transfer have been obtained and compared with each other for the Reynolds number from about 4,000 to 15,000. For all the ribbed channels the rib pitch to height ratio (p/e) is 10, and the rib height to the channel hydraulic diameter ratio is 0.078, while the rib angles are varied from 90° to 45°. Based on experimental results, it can be found that, even though the heat transfer distributions of steam and air flow in the ribbed channels are similar to each other, the steam flow can obtain higher convective heat transfer enhancement capability, and the heat transfer enhancement of both the steam and air becomes greater with the rib angle deceasing from 90° to 45°. At Reynolds number of about 12,000, the area-averaged Nusselt numbers of the steam flow is about 13.9%, 14.2%, 19.9% and 23.9% higher than those of the air flow for the rib angles of 90°, 75°, 60° and 45° respectively. With the experimental results the correlations for Nusselt number in terms of Reynolds number and rib angle for the steam and air flow in the ribbed channels were developed respectively.

Feasibility studies of time-like proton electromagnetic form factors at PANDA at FAIR

CERN Document Server

Singh, B.; Krusche, B.; Steinacher, M.; Walford, N.; Liu, B.; Liu, H.; Liu, Z.; Shen, X.; Wang, C.; Zhao, J.; Albrecht, M.; Erlen, T.; Fink, M.; Heinsius, F.; Held, T.; Holtmann, T.; Jasper, S.; Keshk, I.; Koch, H.; Kopf, B.; Kuhlmann, M.; Kümmel, M.; Leiber, S.; Mikirtychyants, M.; Musiol, P.; Mustafa, A.; Pelizäus, M.; Pychy, J.; Richter, M.; Schnier, C.; Schröder, T.; Sowa, C.; Steinke, M.; Triffterer, T.; Wiedner, U.; Ball, M.; Beck, R.; Hammann, C.; Ketzer, B.; Kube, M.; Mahlberg, P.; Rossbach, M.; Schmidt, C.; Schmitz, R.; Thoma, U.; Urban, M.; Walther, D.; Wendel, C.; Wilson, A.; Bianconi, A.; Bragadireanu, M.; Caprini, M.; Pantea, D.; Patel, B.; Czyzycki, W.; Domagala, M.; Filo, G.; Jaworowski, J.; Krawczyk, M.; Lisowski, F.; Lisowski, E.; Michałek, M.; Poznański, P.; Płażek, J.; Korcyl, K.; Kozela, A.; Kulessa, P.; Lebiedowicz, P.; Pysz, K.; Schäfer, W.; Szczurek, A.; Fiutowski, T.; Idzik, M.; Mindur, B.; Przyborowski, D.; Swientek, K.; Biernat, J.; Kamys, B.; Kistryn, S.; Korcyl, G.; Krzemien, W.; Magiera, A.; Moskal, P.; Pyszniak, A.; Rudy, Z.; Salabura, P.; Smyrski, J.; Strzempek, P.; Wronska, A.; Augustin, I.; Böhm, R.; Lehmann, I.; Marinescu, D. Nicmorus; Schmitt, L.; Varentsov, V.; Al-Turany, M.; Belias, A.; Deppe, H.; Dzhygadlo, R.; Ehret, A.; Flemming, H.; Gerhardt, A.; Götzen, K.; Gromliuk, A.; Gruber, L.; Karabowicz, R.; Kliemt, R.; Krebs, M.; Kurilla, U.; Lehmann, D.; Löchner, S.; Lühning, J.; Lynen, U.; Orth, H.; Patsyuk, M.; Peters, K.; Saito, T.; Schepers, G.; Schmidt, C.J.; Schwarz, C.; Schwiening, J.; Täschner, A.; Traxler, M.; Ugur, C.; Voss, B.; Wieczorek, P.; Wilms, A.; Zühlsdorf, M.; Abazov, V.; Alexeev, G.; Arefiev, V.A.; Astakhov, V.; Barabanov, M. Yu.; Batyunya, B.V.; Davydov, Y.; Dodokhov, V. Kh.; Efremov, A.; Fechtchenko, A.; Fedunov, A.G.; Galoyan, A.; Grigoryan, S.; Koshurnikov, E.K.; Lobanov, Y. Yu.; Lobanov, V.I.; Makarov, A.F.; Malinina, L.V.; Malyshev, V.; Olshevskiy, A.G.; Perevalova, E.; Piskun, A.A.; Pocheptsov, T.; Pontecorvo, G.; Rodionov, V.; Rogov, Y.; Salmin, R.; Samartsev, A.; Sapozhnikov, M.G.; Shabratova, G.; Skachkov, N.B.; Skachkova, A.N.; Strokovsky, E.A.; Suleimanov, M.; Teshev, R.; Tokmenin, V.; Uzhinsky, V.; Vodopianov, A.; Zaporozhets, S.A.; Zhuravlev, N.I.; Zorin, A.G.; Branford, D.; Glazier, D.; Watts, D.; Böhm, M.; Britting, A.; Eyrich, W.; Lehmann, A.; Pfaffinger, M.; Uhlig, F.; Dobbs, S.; Seth, K.; Tomaradze, A.; Xiao, T.; Bettoni, D.; Carassiti, V.; Cotta Ramusino, A.; Dalpiaz, P.; Drago, A.; Fioravanti, E.; Garzia, I.; Savrie, M.; Akishina, V.; Kisel, I.; Kozlov, G.; Pugach, M.; Zyzak, M.; Gianotti, P.; Guaraldo, C.; Lucherini, V.; Bersani, A.; Bracco, G.; Macri, M.; Parodi, R.F.; Biguenko, K.; Brinkmann, K.; Di Pietro, V.; Diehl, S.; Dormenev, V.; Drexler, P.; Düren, M.; Etzelmüller, E.; Galuska, M.; Gutz, E.; Hahn, C.; Hayrapetyan, A.; Kesselkaul, M.; Kühn, W.; Kuske, T.; Lange, J.S.; Liang, Y.; Metag, V.; Nanova, M.; Nazarenko, S.; Novotny, R.; Quagli, T.; Reiter, S.; Rieke, J.; Rosenbaum, C.; Schmidt, M.; Schnell, R.; Stenzel, H.; Thöring, U.; Ullrich, M.; Wagner, M.N.; Wasem, T.; Wohlfahrt, B.; Zaunick, H.; Ireland, D.; Rosner, G.; Seitz, B.; Deepak, P.N.; Kulkarni, A.; Apostolou, A.; Babai, M.; Kavatsyuk, M.; Lemmens, P.J.; Lindemulder, M.; Loehner, H.; Messchendorp, J.; Schakel, P.; Smit, H.; Tiemens, M.; van der Weele, J.C.; Veenstra, R.; Vejdani, S.; Dutta, K.; Kalita, K.; Kumar, A.; Roy, A.; Sohlbach, H.; Bai, M.; Bianchi, L.; Büscher, M.; Cao, L.; Cebulla, A.; Dosdall, R.; Gillitzer, A.; Goldenbaum, F.; Grunwald, D.; Herten, A.; Hu, Q.; Kemmerling, G.; Kleines, H.; Lehrach, A.; Nellen, R.; Ohm, H.; Orfanitski, S.; Prasuhn, D.; Prencipe, E.; Pütz, J.; Ritman, J.; Schadmand, S.; Sefzick, T.; Serdyuk, V.; Sterzenbach, G.; Stockmanns, T.; Wintz, P.; Wüstner, P.; Xu, H.; Zambanini, A.; Li, S.; Li, Z.; Sun, Z.; Rigato, V.; Isaksson, L.; Achenbach, P.; Corell, O.; Denig, A.; Distler, M.; Hoek, M.; Karavdina, A.; Lauth, W.; Merkel, H.; Müller, U.; Pochodzalla, J.; Sanchez, S.; Schlimme, S.; Sfienti, C.; Thiel, M.; Ahmadi, H.; Ahmed, S.; Bleser, S.; Capozza, L.; Cardinali, M.; Dbeyssi, A.; Deiseroth, M.; Feldbauer, F.; Fritsch, M.; Fröhlich, B.; Jasinski, P.; Kang, D.; Khaneft, D.; Klasen, R.; Leithoff, H.H.; Lin, D.; Maas, F.; Maldaner, S.; Marta, M.; Michel, M.; Espí, M. C. Mora; Morales Morales, C.; Motzko, C.; Nerling, F.; Noll, O.; Pflüger, S.; Pitka, A.; Piñeiro, D. Rodríguez; Sanchez-Lorente, A.; Steinen, M.; Valente, R.; Weber, T.; Zambrana, M.; Zimmermann, I.; Fedorov, A.; Korjik, M.; Missevitch, O.; Boukharov, A.; Malyshev, O.; Marishev, I.; Balanutsa, V.; Balanutsa, P.; Chernetsky, V.; Demekhin, A.; Dolgolenko, A.; Fedorets, P.; Gerasimov, A.; Goryachev, V.; Chandratre, V.; Datar, V.; Dutta, D.; Jha, V.; Kumawat, H.; Mohanty, A.K.; Parmar, A.; Roy, B.; Sonika, G.; Fritzsch, C.; Grieser, S.; Hergemöller, A.; Hetz, B.; Hüsken, N.; Khoukaz, A.; Wessels, J.P.; Khosonthongkee, K.; Kobdaj, C.; Limphirat, A.; Srisawad, P.; Yan, Y.; Barnyakov, M.; Barnyakov, A. Yu.; Beloborodov, K.; Blinov, A.E.; Blinov, V.E.; Bobrovnikov, V.S.; Kononov, S.; Kravchenko, E.A.; Kuyanov, I.A.; Martin, K.; Onuchin, A.P.; Serednyakov, S.; Sokolov, A.; Tikhonov, Y.; Atomssa, E.; Kunne, R.; Marchand, D.; Ramstein, B.; van de Wiele, J.; Wang, Y.; Boca, G.; Costanza, S.; Genova, P.; Montagna, P.; Rotondi, A.; Abramov, V.; Belikov, N.; Bukreeva, S.; Davidenko, A.; Derevschikov, A.; Goncharenko, Y.; Grishin, V.; Kachanov, V.; Kormilitsin, V.; Levin, A.; Melnik, Y.; Minaev, N.; Mochalov, V.; Morozov, D.; Nogach, L.; Poslavskiy, S.; Ryazantsev, A.; Ryzhikov, S.; Semenov, P.; Shein, I.; Uzunian, A.; Vasiliev, A.; Yakutin, A.; Tomasi-Gustafsson, E.; Roy, U.; Yabsley, B.; Belostotski, S.; Gavrilov, G.; Izotov, A.; Manaenkov, S.; Miklukho, O.; Veretennikov, D.; Zhdanov, A.; Makonyi, K.; Preston, M.; Tegner, P.; Wölbing, D.; Bäck, T.; Cederwall, B.; Rai, A.K.; Godre, S.; Calvo, D.; Coli, S.; De Remigis, P.; Filippi, A.; Giraudo, G.; Lusso, S.; Mazza, G.; Mignone, M.; Rivetti, A.; Wheadon, R.; Balestra, F.; Iazzi, F.; Introzzi, R.; Lavagno, A.; Olave, J.; Amoroso, A.; Bussa, M.P.; Busso, L.; De Mori, F.; Destefanis, M.; Fava, L.; Ferrero, L.; Greco, M.; Hu, J.; Lavezzi, L.; Maggiora, M.; Maniscalco, G.; Marcello, S.; Sosio, S.; Spataro, S.; Birsa, R.; Bradamante, F.; Bressan, A.; Martin, A.; Calen, H.; Andersson, W. Ikegami; Johansson, T.; Kupsc, A.; Marciniewski, P.; Papenbrock, M.; Pettersson, J.; Schönning, K.; Wolke, M.; Galnander, B.; Diaz, J.; Chackara, V. Pothodi; Chlopik, A.; Kesik, G.; Melnychuk, D.; Slowinski, B.; Trzcinski, A.; Wojciechowski, M.; Wronka, S.; Zwieglinski, B.; Bühler, P.; Marton, J.; Steinschaden, D.; Suzuki, K.; Widmann, E.; Zmeskal, J.

2016-01-01

The results of simulations for future measurements of electromagnetic form factors at \\PANDA (FAIR) within the PandaRoot software framework are reported. The statistical precision at which the proton form factors can be determined is estimated. The signal channel $\\bar p p \\to e^+ e^-$ is studied on the basis of two different but consistent procedures. The suppression of the main background channel, i.e. the $\\bar p p \\to \\pi^+ \\pi^-$, is studied. Furthermore, the background versus signal efficiency, statistic and systematic uncertainties on the extracted proton form factors are evaluated using to the two different procedures. The results are consistent with those of a previous simulation study using an older, simplified framework. However, a slightly better precision is achieved in the PandaRoot study in a large range of momentum transfer, assuming the nominal beam condition and detector performances.

Proton permeation of lipid bilayers.

Science.gov (United States)

Deamer, D W

1987-10-01

Proton permeation of the lipid bilayer barrier has two unique features. First, permeability coefficients measured at neutral pH ranges are six to seven orders of magnitude greater than expected from knowledge of other monovalent cations. Second, proton conductance across planar lipid bilayers varies at most by a factor of 10 when pH is varied from near 1 to near 11. Two mechanisms have been proposed to account for this anomalous behavior: proton conductance related to contaminants of lipid bilayers, and proton translocation along transient hydrogen-bonded chains (tHBC) of associated water molecules in the membrane. The weight of evidence suggests that trace contaminants may contribute to proton conductance across planar lipid membranes at certain pH ranges, but cannot account for the anomalous proton flux in liposome systems. Two new results will be reported here which were designed to test the tHBC model. These include measurements of relative proton/potassium permeability in the gramicidin channel, and plots of proton flux against the magnitude of pH gradients. (1) The relative permeabilities of protons and potassium through the gramicidin channel, which contains a single strand of hydrogen-bonded water molecules, were found to differ by at least four orders of magnitude when measured at neutral pH ranges. This result demonstrates that a hydrogen-bonded chain of water molecules can provide substantial discrimination between protons and other cations. It was also possible to calculate that if approximately 7% of bilayer water was present in a transient configuration similar to that of the gramicidin channel, it could account for the measured proton flux. (2) The plot of proton conductance against pH gradient across liposome membranes was superlinear, a result that is consistent with one of three alternative tHBC models for proton conductance described by Nagle elsewhere in this volume.

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.

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.

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

Heat Transfer Characteristics of the Supercritical CO2 Flowing in a Vertical Annular Channel

International Nuclear Information System (INIS)

Yoo, Tae Ho; Bae, Yoon Yeong; Kim, Hwan Yeol

2010-01-01

Heat transfer test facility, SPHINX(Supercritical Pressure Heat transfer Investigation for NeXt generation), has been operated at KAERI for an investigation of the thermal-hydraulic characteristics of supercritical CO 2 at several test sections with a different geometry. The loop uses CO 2 because it has much lower critical pressure and temperature than those of water. Experimental study of heat transfer to supercritical CO 2 in a vertical annular channel with and hydraulic diameter of 4.5 mm has been performed. CO 2 flows downward through the annular channel simulating the downward-flowing coolant in a multi-pass reactor or water rod moderator in a single pass reactor. The heat transfer characteristics in a downward flow were analyzed and compared with the upward flow test results performed previously with the same test section at KAERI

Conjugated heat transfer in laminar flow between parallel-plates channel

International Nuclear Information System (INIS)

Guedes, R.O.C.; Cotta, R.M.; Brum, N.C.L.

1989-01-01

An analysis is made of conjugated convective-conductive heat transfer in laminar flow of a newtonian fluid between parallel-plates channel, taking into account the longitudinal conduction along the duct walls only, by neglecting the transversal temperature gradients in the solid. This extended Graetz-type problem is then analytically handled through the generalized integral transform technique, providing accurate numerical results for quantities of practical interest sucyh as bulk and wall temperatures, and Nusselt numbers. The effects of a conjugation parameter and Biot number on heat transfer behavior are then investigated. (author)

Experimental determination of the energy loss of protons channeled along the axis thorough a silicon single crystal

International Nuclear Information System (INIS)

Kopta, S.; Hajduk, R.; Lekki, J.; Rajchel, B.; Hrynkiewicz, A.Z.

1988-01-01

Interpretation of the spectra obtained by proton bombardment of Si monocrystal in random and aligned directions has been presented. By the fitting technique applied in the region of resonant backscattering cross section the ratio of channeled to random stopping power has been determined to be β 0 = 0.46 -0.03 +0.02 . 13 refs., 4 figs. (author)

Theoretical study of annealed proton-exchanged Nd $LiNbO_{3}$ channel waveguide lasers with variational method

CERN Document Server

De Long Zhang; Yuan Guo Xie; Guilan, Ding; Yuming, Cui; Cai He Chen

2001-01-01

The controllable fabrication parameters, including anneal time, initial exchange time, channel width, dependences of TM/sub 00/ mode size, corresponding effective refractive index, effective pump area, and coupling efficiency between pump and laser modes in z-cut annealed proton-exchanged (APE) Nd:LiNbO/sub 3/ channel waveguide lasers were studied by using variational method. The effect of channel width on the surface index increment and the waveguide depth was taken into account. The features of mode size and effective refractive index were summarized, discussed, and compared with previously published experimental results. The effective pump area, which is directly proportional to threshold pump power, increases strongly, slightly, and very slightly with the increase of anneal time, channel width, and initial exchange time, respectively. However, the coupling efficiency, which is directly proportional to slope efficiency, remains constant (around 0.82) no matter what changes made to these parameters. The var...

Heat transfer and pressure drop in rectangular channels with crossing fins (a Review)

Science.gov (United States)

Sokolov, N. P.; Polishchuk, V. G.; Andreev, K. D.; Rassokhin, V. A.; Zabelin, N. A.

2015-06-01

Channels with crossing finning find wide use in the cooling paths of high-temperature gas turbine blade systems. At different times, different institutions carried out experimental investigations of heat transfer and pressure drop in channels with coplanar finning of opposite walls for obtaining semiempirical dependences of Nusselt criteria (dimensionless heat-transfer coefficients) and pressure drop coefficients on the operating Reynolds number and relative geometrical parameters (or their complexes). The shape of experimental channels, the conditions of experiments, and the used variables were selected so that they would be most suited for solving particular practical tasks. Therefore, the results obtained in processing the experimental data have large scatter and limited use. This article considers the results from experimental investigations of different authors. In comparing the results, additional calculations were carried out for bringing the mathematical correlations to the form of dependences from the same variables. Generalization of the results is carried out. In the final analysis, universal correlations are obtained for determining the pressure drop coefficients and Nusselt number values for the flow of working medium in channels with coplanar finning.

Heat transfer in CO{sub 2} at supercritical pressures in an eccentric annular channel

Energy Technology Data Exchange (ETDEWEB)

Bae, Yoon-Yeong, E-mail: yybae@kaeri.re.kr

2013-12-15

Highlights: • Heat transfer under supercritical pressure in an eccentric annular channel pressure was studied. • The studied geometry was an eccentric annular channel with an eccentricity of 0.33. • The effect of spacer as a turbulence generator was investigated. • The effects of the mass flux, heat flux, and pressure were investigated. • The obtained data were evaluated against the correlation. - Abstract: An experimental investigation of a supercritical heat transfer in an eccentric annular channel was performed using a supercritical heat transfer test facility, SPHINX, at the Korea Atomic Energy Research Institute (KAERI). The eccentric channel was built by placing a 9.5 mm outer diameter heater rod in a 12.5 mm inner diameter tube with an eccentricity of 0.33. The narrowest gap was 1 mm, and the widest gap was 2 mm. The rod was heated indirectly by an imbedded Nickel Chrome heating wire made of NCHW1. Three simple spacers were installed to see their effect, if any, on the heat transfer. The mass fluxes were 400 and 1200 kg/m{sup 2} s, and the heat flux was varied between 30 and 150 kW/m{sup 2} such that the pseudo-critical point was located within the test section as long as possible. When this was not the case, several tests with stepwise increased inlet temperatures were performed so that at least one of them included the pseudo-critical point. The tests were performed at two different pressures of 7.75 and 8.12 MPa to check the pressure effect. The influence of the gap size was clearly seen with the eccentric channel, if not significant. The wall temperatures along the narrowest gap were higher than those along the widest gap as expected, while it was reversed at the end part of the test section. The test results for the eccentric channel were not much different from those for the concentric channel of a similar gap size. As we have seen from the plain tube test, the diameter effect on the heat transfer was also not significant in this test. On the

Revisiting Cross-Channel Information Transfer for Chromatic Aberration Correction

KAUST Repository

Sun, Tiancheng; Peng, Yifan; Heidrich, Wolfgang

2017-01-01

Image aberrations can cause severe degradation in image quality for consumer-level cameras, especially under the current tendency to reduce the complexity of lens designs in order to shrink the overall size of modules. In simplified optical designs, chromatic aberration can be one of the most significant causes for degraded image quality, and it can be quite difficult to remove in post-processing, since it results in strong blurs in at least some of the color channels. In this work, we revisit the pixel-wise similarity between different color channels of the image and accordingly propose a novel algorithm for correcting chromatic aberration based on this cross-channel correlation. In contrast to recent weak prior-based models, ours uses strong pixel-wise fitting and transfer, which lead to significant quality improvements for large chromatic aberrations. Experimental results on both synthetic and real world images captured by different optical systems demonstrate that the chromatic aberration can be significantly reduced using our approach.

Revisiting Cross-Channel Information Transfer for Chromatic Aberration Correction

KAUST Repository

Sun, Tiancheng

2017-12-25

Image aberrations can cause severe degradation in image quality for consumer-level cameras, especially under the current tendency to reduce the complexity of lens designs in order to shrink the overall size of modules. In simplified optical designs, chromatic aberration can be one of the most significant causes for degraded image quality, and it can be quite difficult to remove in post-processing, since it results in strong blurs in at least some of the color channels. In this work, we revisit the pixel-wise similarity between different color channels of the image and accordingly propose a novel algorithm for correcting chromatic aberration based on this cross-channel correlation. In contrast to recent weak prior-based models, ours uses strong pixel-wise fitting and transfer, which lead to significant quality improvements for large chromatic aberrations. Experimental results on both synthetic and real world images captured by different optical systems demonstrate that the chromatic aberration can be significantly reduced using our approach.

Search for beta-delayed protons from {sup 11}Be

Energy Technology Data Exchange (ETDEWEB)

Forstner, Oliver [VERA Laboratory, University of Vienna (Austria); Stefan-Meyer-Institut, Austrian Academy of Sciences, Vienna (Austria); CERN, Geneva (Switzerland); Collaboration: IS541-Collaboration

2014-07-01

The one-neutron halo nucleus {sup 11}Be can emit a proton in a beta decay of the halo neutron. However, due to the Q-value of this decay channel (280.7±0.3 keV) the expected branching ratio will be very low - most estimates are a few times 10{sup -8} - and the detection of the outgoing proton with a kinetic energy of a few hundred keV is challenging. Therefore our attempt was to detect the remaining nucleus {sup 10}Be with the help of accelerator mass spectrometry (AMS). AMS is a highly sensitive tool to detect radioisotopes at the ultra-trace level. A beam of {sup 11}Be ions was produced at the ISOLDE facility at CERN and implanted in a collection sample. The sample was transferred to the VERA AMS facility at the University of Vienna where the {sup 10}Be content was determined. In my talk I present details of the experiment and results of the successful detection of this rare decay channel.

Tuning of Nafion® by HKUST-1 as coordination network to enhance proton conductivity for fuel cell applications

Science.gov (United States)

Kim, Hee Jin; Talukdar, Krishan; Choi, Sang-June

2016-02-01

Metal-organic frameworks can be intentionally coordinated to achieve improved proton conductivity because they have highly ordered structures and modular nature that serve as a scaffold to anchor acidic groups and develop efficient proton transfer pathways for fuel cell application. Using the concept of a coordination network, the conductivity of Nafion® was tuned by the incorporation of HKUST-1. It has CuII-paddle wheel type nodes and 1,3,5-benzenetricarboxylate struts, feature accessible sites that provides an improved protonic channel depending on the water content. In spite of the fact that HKUST-1 is neutral, coordinated water molecules are contributed adequately acidic by CuII to supply protons to enhance proton conductivity. Water molecules play a vital part in transfer of proton as conducting media and serve as triggers to change proton conductivity through reforming hydrogen bonding networks by water adsorption/desorption process. Increased ion exchange capacity and proton conductivity with lower water uptake of the H3PO4-doped material, and improved thermal stability (as confirmed by thermogravimetric analysis) were achieved. The structure of HKUST-1 was confirmed via field emission scanning electron microscopy and X-ray diffraction, while the porosity and adsorption desorption capacity were characterized by porosity analysis.

Coupled-channels analyses for 9,11Li + 208Pb fusion reactions with multi-neutron transfer couplings

Science.gov (United States)

Choi, Ki-Seok; Cheoun, Myung-Ki; So, W. Y.; Hagino, K.; Kim, K. S.

2018-05-01

We discuss the role of two-neutron transfer processes in the fusion reaction of the 9,11Li + 208Pb systems. We first analyze the 9Li + 208Pb reaction by taking into account the coupling to the 7Li + 210Pb channel. To this end, we assume that two neutrons are directly transferred to a single effective channel in 210Pb and solve the coupled-channels equations with the two channels. By adjusting the coupling strength and the effective Q-value, we successfully reproduce the experimental fusion cross sections for this system. We then analyze the 11Li + 208Pb reaction in a similar manner, that is, by taking into account three effective channels with 11Li + 208Pb, 9Li + 210Pb, and 7Li + 212Pb partitions. In order to take into account the halo structure of the 11Li nucleus, we construct the potential between 11Li and 208Pb with a double folding procedure, while we employ a Woods-Saxon type potential with the global Akyüz-Winther parameters for the other channels. Our calculation indicates that the multiple two-neutron transfer process plays a crucial role in the 11Li + 208Pb fusion reaction at energies around the Coulomb barrier.

Estimating side-chain order in methyl-protonated, perdeuterated proteins via multiple-quantum relaxation violated coherence transfer NMR spectroscopy

International Nuclear Information System (INIS)

Sun Hechao; Godoy-Ruiz, Raquel; Tugarinov, Vitali

2012-01-01

Relaxation violated coherence transfer NMR spectroscopy (Tugarinov et al. in J Am Chem Soc 129:1743–1750, 2007) is an established experimental tool for quantitative estimation of the amplitudes of side-chain motions in methyl-protonated, highly deuterated proteins. Relaxation violated coherence transfer experiments monitor the build-up of methyl proton multiple-quantum coherences that can be created in magnetically equivalent spin-systems as long as their transverse magnetization components relax with substantially different rates. The rate of this build-up is a reporter of the methyl-bearing side-chain mobility. Although the build-up of multiple-quantum 1 H coherences is monitored in these experiments, the decay of the methyl signal during relaxation delays occurs when methyl proton magnetization is in a single-quantum state. We describe a relaxation violated coherence transfer approach where the relaxation of multiple-quantum 1 H– 13 C methyl coherences during the relaxation delay period is quantified. The NMR experiment and the associated fitting procedure that models the time-dependence of the signal build-up, are applicable to the characterization of side-chain order in [ 13 CH 3 ]-methyl-labeled, highly deuterated protein systems up to ∼100 kDa in molecular weight. The feasibility of extracting reliable measures of side-chain order is experimentally verified on methyl-protonated, perdeuterated samples of an 8.5-kDa ubiquitin at 10°C and an 82-kDa Malate Synthase G at 37°C.

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.

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.

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

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.

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

Numerical study of mixed convection heat transfer enhancement in a channel with active flow modulation

Science.gov (United States)

Billah, Md. Mamun; Khan, Md Imran; Rahman, Mohammed Mizanur; Alam, Muntasir; Saha, Sumon; Hasan, Mohammad Nasim

2017-06-01

A numerical study of steady two dimensional mixed convention heat transfer phenomena in a rectangular channel with active flow modulation is carried out in this investigation. The flow in the channel is modulated via a rotating cylinder placed at the center of the channel. In this study the top wall of the channel is subjected to an isothermal low temperature while a discrete isoflux heater is positioned on the lower wall. The fluid flow under investigation is assumed to have a Prandtl number of 0.71 while the Reynolds No. and the Grashof No. are varied in wide range for four different situations such as: i) plain channel with no cylinder, ii) channel with stationary cylinder, iii) channel with clockwise rotating cylinder and iv) channel with counter clockwise rotating cylinder. The results obtained in this study are presented in terms of the distribution of streamlines, isotherms in the channel while the heat transfer process from the heat source is evaluated in terms of the local Nusselt number, average Nusselt number. The outcomes of this study also indicate that the results are strongly dependent on the type of configuration and direction of rotation of the cylinder and that the average Nusselt number value rises with an increase in Reynolds and Grashof numbers but the correlation between these parameters at higher values of Reynolds and Grashof numbers becomes weak.

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.

Efficient Quantum Information Transfer Through a Uniform Channel

Directory of Open Access Journals (Sweden)

Paola Verrucchi

2011-06-01

Full Text Available Effective quantum-state and entanglement transfer can be obtained by inducing a coherent dynamics in quantum wires with homogeneous intrawire interactions. This goal is accomplished by optimally tuning the coupling between the wire endpoints and the two qubits there attached. A general procedure to determine such value is devised, and scaling laws between the optimal coupling and the length of the wire are found. The procedure is implemented in the case of a wire consisting of a spin-1/2 XY chain: results for the time dependence of the quantities which characterize quantum-state and entanglement transfer are found of extremely good quality also for very long wires. The present approach does not require engineered intrawire interactions nor a specific initial pulse shaping, and can be applied to a vast class of quantum channels.

Na+-H+ exchanger and proton channel in heart failure associated with Becker and Duchenne muscular dystrophies.

Science.gov (United States)

Bkaily, Ghassan; Jacques, Danielle

2017-10-01

Cardiomyopathy is found in patients with Duchenne (DMD) and Becker (BMD) muscular dystrophies, which are linked muscle diseases caused by mutations in the dystrophin gene. Dystrophin defects are not limited to DMD but are also present in mild BMD. The hereditary cardiomyopathic hamster of the UM-X7.1 strain is a particular experimental model of heart failure (HF) leading to early death in muscular dystrophy (dystrophin deficiency and sarcoglycan mutation) and heart disease (δ-sarcoglycan deficiency and dystrophin mutation) in human DMD. Using this model, our previous work showed a defect in intracellular sodium homeostasis before the appearance of any apparent biochemical and histological defects. This was attributed to the continual presence of the fetal slow sodium channel, which was also found to be active in human DMD. Due to muscular intracellular acidosis, the intracellular sodium overload in DMD and BMD was also due to sodium influx through the sodium-hydrogen exchanger NHE-1. Lifetime treatment with an NHE-1 inhibitor prevented intracellular Na + overload and early death due to HF. Our previous work also showed that another proton transporter, the voltage-gated proton channel (Hv1), exists in many cell types including heart cells and skeletal muscle fibers. The Hv1 could be indirectly implicated in the beneficial effect of blocking NHE-1.

Effect of Buoyancy on Forced Convection Heat Transfer in Vertical Channels - a Literature Survey

Energy Technology Data Exchange (ETDEWEB)

Bhattacharyya, A

1965-03-15

This report contains a short resume of the available information from various sources on the effect of free convection flow on forced convection heat transfer in vertical channels. Both theoretical and experimental investigations are included. Nearly all of the theoretical investigations are concerned with laminar flow with or without internal heat generation. More consistent data are available for upward flow than for downward flow. Curves are presented to determine whether free convection or forced convection mode of heat transfer is predominant for a particular Reynolds number and Rayleigh number. At Re{sub b} > 10{sup 5} free convection effects are negligible. Downward flow through a heated channel at low Reynolds number is unstable. Under similar conditions the overall heat transfer coefficient for downward flow tends to be higher than that for upward flow.

Experimental and numerical study on heat transfer and pressure drop performance of Cross-Wavy primary surface channel

International Nuclear Information System (INIS)

Ma, Ting; Du, Lin-xiu; Sun, Ning; Zeng, Min; Sundén, Bengt; Wang, Qiu-wang

2016-01-01

Highlights: • Naphthalene sublimation experiments were performed for Cross-Wavy channels. • Entrance region has a small effect on unit-averaged heat transfer coefficient of Cross-Wavy channels. • Correlations of Nusselt number and friction factor in Cross-Wavy channel were obtained. • Similar Cross-Wavy channels have similar thermal hydraulic performance. - Abstract: The Cross-Wavy primary surface heat exchanger is one of the most promising candidates for microturbine recuperators. In this paper, naphthalene sublimation experiments are performed for Cross-Wavy channels in a wind tunnel. The experimental results indicate that the entrance region has a small effect on the unit-averaged heat transfer coefficient of whole Cross-Wavy channels. Correlations of Nusselt number and friction factor in the Cross-Wavy channel are obtained. However, only the Cross-Wavy channel with a large equivalent diameter is tested because the actual Cross-Wavy channels are very complicated and small. Therefore, based on the similarity rules, five Cross-Wavy channels with similar structures but different equivalent diameters are further investigated by numerical simulations. The numerical results indicate that the Cross-Wavy channels with similar structures but different equivalent diameters have similar thermal-hydraulic performance in the studied Reynolds number range.

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

Enhanced MicroChannel Heat Transfer in Macro-Geometry using Conventional Fabrication Approach

Science.gov (United States)

Ooi, KT; Goh, AL

2016-09-01

This paper presents studies on passive, single-phase, enhanced microchannel heat transfer in conventionally sized geometry. The intention is to allow economical, simple and readily available conventional fabrication techniques to be used for fabricating macro-scale heat exchangers with microchannel heat transfer capability. A concentric annular gap between a 20 mm diameter channel and an 19.4 mm diameter insert forms a microchannel where heat transfer occurs. Results show that the heat transfer coefficient of more than 50 kW/m·K can be obtained for Re≈4,000, at hydraulic diameter of 0.6 mm. The pressure drop values of the system are kept below 3.3 bars. The present study re-confirms the feasibility of fabricating macro-heat exchangers with microchannel heat transfer capability.

Electrochemical proton relay at the single-molecule level

DEFF Research Database (Denmark)

Kuznetsov, A. M.; Medvedev, I. G.; Ulstrup, Jens

2009-01-01

A scheme for the experimental study of single-proton transfer events, based on proton-coupled two-electron transfer between a proton donor and a proton acceptor molecule confined in the tunneling gap between two metal leads in electrolyte solution is suggested. Expressions for the electric current...... are derived and compared with formalism for electron tunneling through redox molecules. The scheme allows studying the kinetics of proton and hydrogen atom transfer as well as kinetic isotope effects at the single-molecule level under electrochemical potential control....

Analysing knowledge transfer channels between universities and industry : to what degree do sectors also matter?

NARCIS (Netherlands)

Bekkers, R.N.A.; Bodas de Araújo Freitas, I.M.

2008-01-01

There is a wide variety of channels through which knowledge and technology is being transferred between universities and industry. This paper aims to explain the relative importance of these different channels in different contexts. For this purpose, responses from two questionnaires were analysed,

Evaluating Ubiquitous Media Usability Challenges: Content Transfer and Channel Switching Delays

DEFF Research Database (Denmark)

Fleury, Alexandre; Pedersen, Jakob Schou; Larsen, Lars Bo

2011-01-01

As ubiquitous media is developing rapidly, new HCI challenges emerge. In this paper, we address usability issues related to the transfer of content between fixed and mobile devices, as well as channel switching delays on mobile devices. We first provide an extensive review of the field. We...

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

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.

Advantages of Chemical Exchange-Sensitive Spin-Lock (CESL) Over Saturation Transfer (CEST) for Hydroxyl- and Amine-Water Proton Exchange Studies

Science.gov (United States)

Jin, Tao; Kim, Seong-Gi

2014-01-01

The chemical exchange (CE) rate of endogenous hydroxyl and amine protons with water is often comparable to the difference in their chemical shifts. These intermediate exchange (IMEX) processes have been imaged by the CE saturation transfer (CEST) approach with low-power and long-duration irradiation. However, its sensitivity is not optimal, and more importantly, the signal is contaminated by slow magnetization transfer processes. Here, the property of CEST signals is compared to a CE-sensitive spin-locking (CESL) technique irradiating at the labile proton frequency. Firstly, using a higher power and shorter irradiation in CE-MRI yields i) increasing selectivity to faster chemical exchange rates by higher sensitivity to faster exchanges and less sensitivity to slower CE and magnetization transfer processes, and ii) decreasing in vivo asymmetric magnetization transfer contrast measured at ±15 ppm. The sensitivity gain of CESL over CEST is higher for a higher-power and shorter irradiation. Unlike CESL, CEST signals oscillate at a very high power and short irradiation. Secondly, time-dependent CEST and CESL signals are well modeled by analytical solutions of CE-MRI with asymmetric population approximation (CEAPA), which can be used for quantitative CE-MRI, and validated by simulations of Bloch-McConnell equations and phantom experiments. Lastly, in vivo amine-water proton exchange contrast measured at 2.5 ppm with ω1 of 500 Hz is 18% higher in sensitivity for CESL than CEST at 9.4 T. Overall, CESL provides better exchange rate selectivity and sensitivity than CEST; therefore, CESL is more suitable for CE-MRI of IMEX protons. PMID:25199631

Heat Transfer Characteristics of the Supercritical CO{sub 2} Flowing in a Vertical Annular Channel

Energy Technology Data Exchange (ETDEWEB)

Yoo, Tae Ho; Bae, Yoon Yeong; Kim, Hwan Yeol [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2010-05-15

Heat transfer test facility, SPHINX(Supercritical Pressure Heat transfer Investigation for NeXt generation), has been operated at KAERI for an investigation of the thermal-hydraulic characteristics of supercritical CO{sub 2} at several test sections with a different geometry. The loop uses CO{sub 2} because it has much lower critical pressure and temperature than those of water. Experimental study of heat transfer to supercritical CO{sub 2} in a vertical annular channel with and hydraulic diameter of 4.5 mm has been performed. CO{sub 2} flows downward through the annular channel simulating the downward-flowing coolant in a multi-pass reactor or water rod moderator in a single pass reactor. The heat transfer characteristics in a downward flow were analyzed and compared with the upward flow test results performed previously with the same test section at KAERI

Influence of internal channel geometry of gas turbine blade on flow structure and heat transfer

Science.gov (United States)

Szwaba, Ryszard; Kaczynski, Piotr; Telega, Janusz; Doerffer, Piotr

2017-12-01

This paper presents the study of the influence of channel geometry on the flow structure and heat transfer, and also their correlations on all the walls of a radial cooling passage model of a gas turbine blade. The investigations focus on the heat transfer and aerodynamic measurements in the channel, which is an accurate representation of the configuration used in aeroengines. Correlations for the heat transfer coefficient and the pressure drop used in the design of internal cooling passages are often developed from simplified models. It is important to note that real engine passages do not have perfect rectangular cross sections, but include a corner fillets, ribs with fillet radii and a special orientation. Therefore, this work provides detailed fluid flow and heat transfer data for a model of radial cooling geometry which has very realistic features.

Effect of the configuration of the corner in a narrow rectangular channel on flow and heat transfer

International Nuclear Information System (INIS)

Xu Jianjun; Chen Bingde; Wang Xiaojun

2009-01-01

In order to further understand the effect of the configuration of the corner in a narrow rectangular channel on flow and heat transfer, flow field and temperature field in a narrow rectangular channel were numerical simulated by using CFD code CFX10.0. The results show under the condition of equal quantity of heat of solid which is obtained by decreasing the solid of the corner, the distributions of inside wall temperature for the orthogonal and circular type configurations of the corner are almost the same as that of the archetypal configuration, and those can simulate heat transfer of the archetypal con- figuration. Under the condition of equal Re, secondary flow and friction pressure of the orthogonal type configuration are almost the same as those of the circular type configuration, which shows that the circular type configuration of the corner in a narrow channel can substituted for the archetypal configuration to simulate flow and heat transfer in a narrow rectangular channel. (authors)

Charge Transfer Channels in Formation of Exciplex in Polymer Blends

Science.gov (United States)

Dou, Fei; Zhang, Xin-Ping

2011-09-01

The strong dependence of photoluminescence of charge transfer excited states or exciplex in a blend film of poly(9,9'-dioctylfluorene-co-benzothiadiazole) (F8BT) and poly(9,9'-dioctylfluorene-co-bis-N,N'-(4-butylphenyl)-bis-N,N'-phenyl-1,4- phenylenediamine) (PFB) on the excitation wavelengths and morphology is investigated. The experimental results reveal that electron transfer in the LUMOs from PFB to F8BT is more efficient than hole transfer in the HOMOs from PFB to F8BT for the formation of exciplex at the interfacial junctions between these two types of molecules in the blend film. Furthermore, energy transfer from the blue-emitting PFB to the green-emitting F8BT at the interfaces introduces an additional two-step channel and thus enhances the formation of an exciplex. This is important for understanding of charge generation and separation in organic bulk heterojunctions and for design of optoelectronic devices.

Charge Transfer Channels in Formation of Exciplex in Polymer Blends

International Nuclear Information System (INIS)

Dou Fei; Zhang Xin-Ping

2011-01-01

The strong dependence of photoluminescence of charge transfer excited states or exciplex in a blend film of poly(9,9'-dioctylfluorene-co-benzothiadiazole) (F8BT) and poly(9,9'-dioctylfluorene-co-bis-N,N'-(4-butylphenyl)-bis-N,N'-phenyl-1,4- phenylenediamine) (PFB) on the excitation wavelengths and morphology is investigated. The experimental results reveal that electron transfer in the LUMOs from PFB to F8BT is more efficient than hole transfer in the HOMOs from PFB to F8BT for the formation of exciplex at the interfacial junctions between these two types of molecules in the blend film. Furthermore, energy transfer from the blue-emitting PFB to the green-emitting F8BT at the interfaces introduces an additional two-step channel and thus enhances the formation of an exciplex. This is important for understanding of charge generation and separation in organic bulk heterojunctions and for design of optoelectronic devices. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

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

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...

Experimental Study of Evaporative Heat Transfer Characteristics of R-134a with Channel-Bending Angle in Microchannel Heat Exchangers

International Nuclear Information System (INIS)

Lee, Hae Seung; Jeon, Dong Soon; Kim, Young Lyoul; Kim, Seon Chang

2010-01-01

Experimental investigations have been carried out to examine the evaporative heat transfer characteristics of R-134a with the channel-bending angle (CBA) in microchannel heat exchangers. In this study, we examined the effects of evaporation temperature and Reynolds number of R-134a on the evaporative heat transfer characteristics of R-134a in microchannel heat exchangers with CBAs of 120 .deg. , 150 .deg. , and 180 .deg. under counterflow conditions. Experimental results show that the evaporative heat transfer rate and evaporative heat transfer coefficient increased with an increase in the Reynolds number of R-134a. Further, the evaporative heat transfer rate corresponding to CBAs of 120 .deg. and 150 .deg. increased to values greater than the evaporative heat transfer rate corresponding to 180 .deg. by approximately 17.1% and 13.3%, respectively, for evaporating temperatures in the range 4.9-14.9 .deg. C. The evaporative heat transfer coefficient was affected by the channel angle with increasing evaporative heat transfer coefficient at small channel bending angle

On the prediction of single-phase forced convection heat transfer in narrow rectangular channels

International Nuclear Information System (INIS)

Ghione, Alberto; Noel, Brigitte; Vinai, Paolo; Demazière, Christophe

2014-01-01

In this paper, selected heat transfer correlations for single-phase forced convection are assessed for the case of narrow rectangular channels. The work is of interest in the thermal-hydraulic analysis of the Jules Horowitz Reactor (JHR), which is a research reactor under construction at CEA-Cadarache (France). In order to evaluate the validity of the correlations, about 300 tests from the SULTAN-JHR database were used. The SULTAN-JHR program was carried out at CEA-Grenoble and it includes different kinds of tests for two different vertical rectangular channels with height of 600 mm and gap of 1.51 and 2.16 mm. The experimental conditions range between 2 - 9 bar for the pressure; 0.5 - 18 m/s for the coolant velocity and 0.5 - 7.5 MW/m 2 for the heat flux (whose axial distribution is uniform). Forty-two thermocouples and eight pressure taps were placed at several axial locations, measuring wall temperature and pressure respectively. The analysis focused on turbulent flow with Reynolds numbers between 5.5 x 10 3 - 2.4 x 10 5 and Prandtl numbers between 1.5 - 6. It was shown that standard correlations as the Dittus-Boelter and Seider-Tate significantly under-estimate the heat transfer coefficient, especially at high Reynolds number. Other correlations specifically designed for narrow rectangular channels were also taken into account and compared. The correlation of Popov-Petukhov in the form suggested by Siman-Tov still under-estimates the heat transfer coefficient, even if slight improvements could be seen. A better agreement for the tests with gap equal to 2.16 mm could be found with the correlation of Ma and the one of Liang. However the heat transfer coefficient when the gap is equal to 1.51 mm could not be predicted accurately. Furthermore these correlations were based on data at low Reynolds numbers (up to 13000) and low heat flux, so the use of them for SULTAN-JHR may be questionable. According to the authors’ knowledge, existing models of heat transfer

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

Heat transfer characteristics of supercritical pressure waster in vertical upward annular channels

International Nuclear Information System (INIS)

Wang Han; Bi Qincheng; Yang Zhendong; Wu Gang

2013-01-01

Within the range of pressure from 23 to 28 MPa, mass flux from 350 to 1000 kg/(m 2 · s), and outside wall heat flux from 200 to 1000 kW/m 2 , experimental investigation was conducted on the heat transfer characteristics of supercritical pressure water in vertical upward annular channels. The effects of heat flux, pressure, mass flux and spiral spacer on heat transfer were analyzed, and two types of heat transfer deterioration occurred in the experiments were compared. The experimental results show that the heat transfer of water can be enhanced by increasing the mass flux or decreasing the wall heat flux. The effect of pressure on heat transfer is not uniform and depends on heat transfer form. It was found that the spiral spacer not only enhances the heat transfer of water, but also delays the heat transfer deterioration which occurs in high heat flux and low mass flux conditions. (authors)

On some methods to produce high-energy polarized electron beams by means of proton synchrotrons

International Nuclear Information System (INIS)

Bessonov, E.G.; Vazdik, Ya.A.

1980-01-01

Some methods of production of high-energy polarized electron beams by means of proton synchrotrons are considered. These methods are based on transfer by protons of a part of their energy to the polarized electrons of a thin target placed inside the working volume of the synchrotron. It is suggested to use as a polarized electron target a magnetized crystalline iron in which proton channeling is realized, polarized atomic beams and the polarized plasma. It is shown that by this method one can produce polarized electron beams with energy approximately 100 GeV, energy spread +- 5 % and intensity approximately 10 7 electron/c, polarization approximately 30% and with intensity approximately 10 4 -10 5 electron/c, polarization approximately 100% [ru

Evidence for single top-quark production in the s-channel in proton-proton collisions at $\\sqrt{s}=8\\,$TeV with the ATLAS detector using the Matrix Element Method

CERN Document Server

The ATLAS collaboration

2015-01-01

This note presents evidence for single top-quark production in the $s$-channel using proton-proton collisions at a centre-of-mass energy of $8\\,$TeV with the ATLAS detector at the CERN Large Hadron Collider. The analysis is performed on events containing one isolated electron or muon, large missing transverse momentum and exactly two $b$-tagged jets in the final state. The analyzed data-set corresponds to an integrated luminosity of $20.3\\,$fb$^{-1}$. The signal is extracted using a maximum-likelihood fit of a discriminant which is based on the Matrix Element Method and optimized in order to separate single top-quark $s$-channel events from the main background contributions which are top-quark pair production and $W$ boson production in association with heavy flavour jets. The measurement leads to an observed signal significance of 3.2 standard deviations and a measured cross-section of $\\sigma_s\\!=\\!4.8\\!\\pm\\!1.1$(stat.)$^{+2.2}_{-2.0}$(syst.)$\\,$pb which is consistent with the Standard Model expectation. Th...

Channel geometric scales effect on performance and optimization for serpentine proton exchange membrane fuel cell (PEMFC)

Science.gov (United States)

Youcef, Kerkoub; Ahmed, Benzaoui; Ziari, Yasmina; Fadila, Haddad

2017-02-01

A three dimensional computational fluid dynamics model is proposed in this paper to investigate the effect of flow field design and dimensions of bipolar plates on performance of serpentine proton exchange membrane fuel cell (PEMFC). A complete fuel cell of 25 cm2 with 25 channels have been used. The aim of the work is to investigate the effect of flow channels and ribs scales on overall performance of PEM fuel cell. Therefore, geometric aspect ratio parameter defined as (width of flow channel/width of rib) is used. Influences of the ribs and openings current collector scales have been studied and analyzed in order to find the optimum ratio between them to enhance the production of courant density of PEM fuel cell. Six kind of serpentine designs have been used in this paper included different aspect ratio varying from 0.25 to 2.33 while the active surface area and number of channels are keeping constant. Aspect ratio 0.25 corresponding of (0.4 mm channel width/ 1.6mm ribs width), and Aspect ratio2.33 corresponding of (0.6 mm channel width/ 1.4mm ribs width. The results show that the best flow field designs (giving the maximum density of current) are which there dimensions of channels width is minimal and ribs width is maximal (Γ≈0.25). Also decreasing width of channels enhance the pressure drop inside the PEM fuel cell, this causes an increase of gazes velocity and enhance convection process, therefore more power generation.

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

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

Mixed convection flow and heat transfer in a vertical wavy channel ...

African Journals Online (AJOL)

Mixed convection flow and heat transfer in a vertical wavy channel filled with porous and fluid layers is studied analytically. The flow in the porous medium is modeled using Darcy-Brinkman equation. The coupled non-linear partial differential equations describing the conservation of mass, momentum and energy are solved ...

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.

Probing membrane protein structure using water polarization transfer solid-state NMR.

Science.gov (United States)

Williams, Jonathan K; Hong, Mei

2014-10-01

Water plays an essential role in the structure and function of proteins, lipid membranes and other biological macromolecules. Solid-state NMR heteronuclear-detected (1)H polarization transfer from water to biomolecules is a versatile approach for studying water-protein, water-membrane, and water-carbohydrate interactions in biology. We review radiofrequency pulse sequences for measuring water polarization transfer to biomolecules, the mechanisms of polarization transfer, and the application of this method to various biological systems. Three polarization transfer mechanisms, chemical exchange, spin diffusion and NOE, manifest themselves at different temperatures, magic-angle-spinning frequencies, and pulse irradiations. Chemical exchange is ubiquitous in all systems examined so far, and spin diffusion plays the key role in polarization transfer within the macromolecule. Tightly bound water molecules with long residence times are rare in proteins at ambient temperature. The water polarization-transfer technique has been used to study the hydration of microcrystalline proteins, lipid membranes, and plant cell wall polysaccharides, and to derive atomic-resolution details of the kinetics and mechanism of ion conduction in channels and pumps. Using this approach, we have measured the water polarization transfer to the transmembrane domain of the influenza M2 protein to obtain information on the structure of this tetrameric proton channel. At short mixing times, the polarization transfer rates are site-specific and depend on the pH, labile protons, sidechain conformation, as well as the radial position of the residues in this four-helix bundle. Despite the multiple dependences, the initial transfer rates reflect the periodic nature of the residue positions from the water-filled pore, thus this technique provides a way of gleaning secondary structure information, helix tilt angle, and the oligomeric structure of membrane proteins. Copyright © 2014 Elsevier Inc. All

Experimental investigation of heat transfer for supercritical pressure water flowing in vertical annular channels

International Nuclear Information System (INIS)

Gang Wu; Bi Qincheng; Yang Zhendong; Wang Han; Zhu Xiaojing; Hao Hou; Leung, L.K.H.

2011-01-01

Highlights: → Two annular test sections were constructed with annular gaps of 4 and 6 mm. → Two heat transfer regions have been observed: normal and deteriorated heat transfer. → The spacer enhances the heat transfer at downstream locations. → The Jackson correlation agrees quite closely with the experimental data. - Abstract: An experiment has recently been completed at Xi'an Jiaotong University (XJTU) to obtain wall-temperature measurements at supercritical pressures with upward flow of water inside vertical annuli. Two annular test sections were constructed with annular gaps of 4 and 6 mm, respectively, and an internal heater of 8 mm outer diameter. Experimental-parameter ranges covered pressures of 23-28 MPa, mass fluxes of 350-1000 kg/m 2 /s, heat fluxes of 200-1000 kW/m 2 , and bulk inlet temperatures up to 400 deg. C. Depending on the flow conditions and heat fluxes, two distinctive heat transfer regimes, referring to as the normal heat transfer and deteriorated heat transfer, have been observed. At similar flow conditions, the heat transfer coefficients for the 6 mm gap annular channel are larger than those for the 4 mm gap annular channel. A strong effect of spiral spacer on heat transfer has been observed with a drastic reduction in wall temperature at locations downstream of the device in the annuli. Two tube-data-based correlations have been assessed against the experimental heat transfer results. The Jackson correlation agrees with the experimental trends and overpredicts slightly the heat transfer coefficients. The Dittus-Boelter correlation is applicable only for the normal heat transfer region but not for the deteriorated heat transfer region.

Magnetic field effect on nanoparticles migration and heat transfer of water/alumina nanofluid in a channel

Energy Technology Data Exchange (ETDEWEB)

Malvandi, A., E-mail: amirmalvandi@aut.ac.ir [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), 424 Hafez Avenue, Tehran (Iran, Islamic Republic of); Ganji, D.D., E-mail: ddg_davood@yahoo.com [Mechanical Engineering Department, Babol Noshirvani University of Technology, Babol (Iran, Islamic Republic of)

2014-08-01

The present study is a theoretical investigation of the laminar flow and convective heat transfer of water/alumina nanofluid inside a parallel-plate channel in the presence of a uniform magnetic field. A modified two-component, four-equation, nonhomogeneous equilibrium model was employed for the alumina/water nanofluid, which fully accounted for the effect of the nanoparticle volume fraction distribution. The no-slip condition of the fluid–solid interface is abandoned in favor of a slip condition which appropriately represents the non-equilibrium region near the interface at micro/nano channels. The results obtained indicated that nanoparticles move from the heated walls (nanoparticles depletion) toward the core region of the channel (nanoparticles accumulation) and construct a non-uniform nanoparticles distribution. Moreover, in the presence of the magnetic field, the near wall velocity gradients increase, enhancing the slip velocity and thus the heat transfer rate and pressure drop increase. - Highlights: • Force convection of alumina/water nanofluid inside a parallel-plate channel. • Magnetic field effects on nanoparticles' migration. • Effects of Brownian motion and thermophoresis diffusivities on nanoparticle migration. • Different mechanisms of heat transfer rate based on nanoparticles' diameter.

Structure of the CLC-1 chloride channel from Homo sapiens.

Science.gov (United States)

Park, Eunyong; MacKinnon, Roderick

2018-05-29

CLC channels mediate passive Cl - conduction, while CLC transporters mediate active Cl - transport coupled to H + transport in the opposite direction. The distinction between CLC-0/1/2 channels and CLC transporters seems undetectable by amino acid sequence. To understand why they are different functionally we determined the structure of the human CLC-1 channel. Its 'glutamate gate' residue, known to mediate proton transfer in CLC transporters, adopts a location in the structure that appears to preclude it from its transport function. Furthermore, smaller side chains produce a wider pore near the intracellular surface, potentially reducing a kinetic barrier for Cl - conduction. When the corresponding residues are mutated in a transporter, it is converted to a channel. Finally, Cl - at key sites in the pore appear to interact with reduced affinity compared to transporters. Thus, subtle differences in glutamate gate conformation, internal pore diameter and Cl - affinity distinguish CLC channels and transporters. © 2018, Park & MacKinnon.

Study on critical heat flux in narrow rectangular channel with repeated-rib roughness. 1. Experimental facility and preliminary experiments

International Nuclear Information System (INIS)

Kinoshita, Hidetaka; Terada, Atsuhiko; Kaminaga, Masanori; Hino, Ryutaro

2001-10-01

In the design of a spallation target system, the water cooling system, for example a proton beam window and a safety hull, is used with narrow channels, in order to remove high heat flux and prevent lowering of system performance by absorption of neutron. And in narrow channel, heat transfer enhancement using 2-D rib is considered for reduction the cost of cooling component and decrease inventory of water in the cooling system, that is, decrease of the amount of irradiated water. But few studies on CHF with rib have been carried out. Experimental and analytical studies with rib-roughened test section, in 10:1 ratio of pitch to height, are being carried out in order to clarify the CHF in rib-roughened channel. This paper presents the review of previous researches on heat transfer in channel with rib roughness, overview of the test facility and the preliminary experimental and analytical results. As a result, wall friction factors were about 3 times as large as that of smooth channel, and heat transfer coefficients are about 2 times as large as that of smooth channel. The obtained CHF was as same as previous mechanistic model by Sudo. (author)

Manipulation of Energy Transfer Processes in Nano channels

International Nuclear Information System (INIS)

Devaux, A.; Calzaferri, G.

2010-01-01

The realisation of molecular assemblies featuring specific macroscopic properties is a prime example for the versatility of supramolecular organisation. Microporous materials such as zeolite L are well suited for the preparation of host-guest composites containing dyes, complexes, or clusters. This short tutorial focuses on the possibilities offered by zeolite L to study and influence Forster resonance energy transfer inside of its nano channels. The highly organised host-guest materials can in turn be structured on a larger scale to form macroscopic patterns, making it possible to create large-scale structures from small, highly organised building blocks for novel optical applications.

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

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

Deep-inelastic electron-proton diffraction

International Nuclear Information System (INIS)

Dainton, J.B.

1995-11-01

Recent measurements by the H1 collaboration at HERA of the cross section for deep-inelastic electron-proton scattering in which the proton interacts with minimal energy transfer and limited 4-momentum transfer squared are presented in the form of the contribution F 2 D(3) to the proton structure function F 2 . By parametrising the cross section phenomenologically in terms of a leading effective Regge pole exchange and comparing the result with a similar parametrisation of hadronic pp physics, the proton interaction is demonstrated to be dominantly of a diffractive nature. The quantitative interpretation of the parametrisation in terms of the properties of an effective leading Regge pole exchange, the pomeron (IP), shows that there is no evidence for a 'harder' BFKL-motivated IP in such deep-inelastic proton diffraction. The total contribution of proton diffraction to deep-inelastic electron-proton scattering is measured to be ∝10% and to be rather insensitive to Bjorken-x and Q 2 . A first measurement of the partonic structure of diffractive exchange is presented. It is shown to be readily interpreted in terms of the exchange of gluons, and to suggest that the bulk of diffractive momentum transfer is carried by a leading gluon. (orig.)

The effect of channel flow pattern on internal properties distribution of a proton exchange membrane fuel cell for cathode starvation conditions

International Nuclear Information System (INIS)

Ko, Dong Soo; Kang, Young Min; Yang, Jang Sik; Jeong, Ji Hwan; Choi, Gyung Min; Kim, Duck Jool

2010-01-01

The effect of channel flow pattern on the internal properties distribution of a proton exchange membrane fuel cell (PEMFC) for cathode starvation conditions in a unit cell was investigated through numerical studies and experiments. The polarization curves of a lab-scale mixed serpentine PEMFC were measured with increasing current loads for different cell temperatures (40, 50, and 60 .deg. C) at a relative humidity of 100%. To study the local temperature on the membrane, the water content in the MEA, and the gas velocity in terms of the channel type of the PEMFC with operating characteristics, numerical studies using the es-pemfc module of STAR-CD, which have been matched to the experimental data, were conducted in detail. The water content and velocity at the cathode channel bend of the mixed serpentine channel were relatively higher than those at the single and double channels. Conversely, the local temperature and mean temperature on the membrane of a single serpentine channel were the highest among all channels. These results can be used to design the PEMFC system, the channel flow field, and the cooling device

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.

Proton resonance spectroscopy in 40Ca

International Nuclear Information System (INIS)

Warthen, B.J.

1987-01-01

The differential cross sections for the 39 K(p,p o ) 39 K and 39 K-(p,α o ) 36 Ar reactions have been measured for E p = 1.90 to 4.02 MeV at laboratory angles θ = 90 degree, 108 degree, 150 degree and 165 degree. Data were taken with the Triangle Universities Nuclear Laboratory (TUNL) KN Van de Graaff accelerator and the associated high resolution system. The targets consisted of 1-2 μg/cm 2 of potassium carbonate (K 2 CO 3 ), enriched to 99.97% 39 K, evaporated onto gold coated carbon backings. Excitation functions were measured in proton energy steps varying from 100 to 400 3V. The energy region studied corresponds to an excitation energy range in the 40 Ca nucleus of E x = 10.2 to 12.3 MeV. A multi-level multi-channel R-matrix based computer code was used to fit the experimental excitation functions. Resonance parameters obtained include resonance energy, spin, parity, partial widths, and channel spin and orbital angular momentum mixing ratios. Of the 248 resonances observed in the proton channel, 148 were also observed in the alpha channel. A fit to the observed level density yielded a nuclear temperature of 1.5 MeV. The data were compared with predictions of statistical theories of energy levels for both level spacing and reduced width distributions. The alpha reduced widths agree with the Porter-Thomas distribution and suggest that only 5-10% of the states with alpha widths were not observed. The summed strength in each of the alpha channels represents a significant fraction of the Wigner limit for these channels. The proton channels, on the other hand, generally have much smaller fractions. The two proton s-wave strength functions are equal and thus show no evidence for spin-exchange forces in the nucleon-nucleus interaction

TRANSMISSION ION CHANNELING IMAGES OF CRYSTAL DEFECTS

NARCIS (Netherlands)

KING, PJC; BREESE, MBH; WILSHAW, PR; SMULDERS, PJM; GRIME, GW

This paper demonstrates how images of crystal defects can be produced using ion channeling. A focused, scanned beam of MeV protons from the University of Oxford Nuclear Microprobe has been used. With the beam aligned with a channeling direction of the crystal, protons transmitted through the thinned

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

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...

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.

Effect of an alternating nonuniform magnetic field on ferrofluid flow and heat transfer in a channel

International Nuclear Information System (INIS)

Goharkhah, Mohammad; Ashjaee, Mehdi

2014-01-01

Forced convective heat transfer of water based Fe 3 O 4 nanofluid (ferrofluid) in the presence of an alternating non-uniform magnetic field is investigated numerically. The geometry is a two-dimensional channel which is subjected to a uniform heat flux at the top and bottom surfaces. Nonuniform magnetic field produced by eight line source dipoles is imposed on several parts of the channel. Also, a rectangular wave function is applied to the dipoles in order to turn them on and off alternatingly. The effects of the alternating magnetic field strength and frequency on the convective heat transfer are investigated for four different Reynolds numbers (Re=100, 600, 1200 and 2000) in the laminar flow regime. Comparing the results with zero magnetic field case, show that the heat transfer enhancement increases with the Reynolds number and reaches a maximum of 13.9% at Re=2000 and f=20 Hz. Moreover, at a constant Reynolds number, it increases with the magnetic field intensity while an optimum value exists for the frequency. Also, the optimum frequency increases with the Reynolds number. On the other hand, the heat transfer enhancement due to the magnetic field is always accompanied by a pressure drop penalty. A maximum pressure drop increase of 6% is observed at Re=2000 and f=5 Hz which shows that the pressure drop increase is not as significant as the heat transfer enhancement. - Highlights: • An alternating magnetic field is imposed on ferrofluid flow in a heated channel. • Heat transfer is enhanced noticeably compared to the case with no magnetic field. • Heat transfer depends on Reynolds number, magnetic field intensity and frequency. • Optimum frequency is independent of intensity but increases with Reynolds number. • Pressure drop increase is not as significant as the heat transfer enhancement

Numerical study of the effect of relative humidity and stoichiometric flow ratio on PEM (proton exchange membrane) fuel cell performance with various channel lengths: An anode partial flooding modelling

International Nuclear Information System (INIS)

Xing, Lei; Cai, Qiong; Xu, Chenxi; Liu, Chunbo; Scott, Keith; Yan, Yongsheng

2016-01-01

A two dimensional, along the channel, non-isothermal, two-phase flow, anode partial flooding model was developed to investigate the effects of relative humidity, stoichiometric flow ratio and channel length, as well as their interactive influence, on the performance of a PEM (proton exchange membrane) fuel cell. Liquid water formation and transport at the anode due to the condensation of supersaturated anode gas initiated by hydrogen consumption was considered. The model considered the heat source/sink in terms of electrochemical reaction, Joule heating and latent heat due to water phase-transfer. The non-uniform temperature distributions inside the MEA (membrane electrode assembly) and channels at various stoichiometric flow ratios were demonstrated. The Peclet number was used to evaluate the contributions of advection and diffusion on liquid water and heat transport. Results indicated that higher anode relative humidity is required to the improved cell performance. As the decrease in the anode relative humidity and increase in channel length, the optimal cathode relative humidity was increased. The initial increase in stoichiometric flow ratio improved the limiting current densities. However, the further increases led to limited contributions. The Peclet number indicated that the liquid water transport through the electrode was mainly determined by the capillary diffusion mechanism. - Highlights: • Interactive effects of RH, stoichiometric flow ratio, channel length are studied. • Fully humidified anode is required to maintain the good cell performance. • Optimal RH_c is 30–40% for channel length of 1–10 cm at high current density. • Effect of stoichiometric flow ratio is more significant for longer channels. • Both liquid water and heat transport are diffusion dominated rather than advection.

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

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.

[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.

Synthesis, spectroscopic characterization and structural studies of a new proton transfer (H-bonded) complex of o-phenylenediamine with L-tartaric acid

Science.gov (United States)

Khan, Ishaat M.; Ahmad, Afaq

2013-10-01

A proton transfer or H-bonded (CT) complex of o-phenylenediamine (OPD) as donor with L-tartaric acid (TART) as acceptor was synthesized and characterized by spectral techniques such as FTIR, 1H NMR, elemental analysis, TGA-TDA, X-ray crystallography and spectrophotometric studies. The structural investigations exhibit that the cation [OPD+] and anion [TART-] are linked together through strong N+-H⋯O- type hydrogen bonds due to transfer of proton from acceptor to donor. Formed H-bonded complex exhibits well resolved proton transfer bands in the regions where neither donor nor acceptor has any absorption. The stoichiometry of the H-bonded complex (HBC) was found to be 1:1, determined by straight line methods. Spectrophotometric studies have been performed at room temperature and Benesi-Hildebrand equation was used to determine formation constant (KCT), molar extinction coefficient (ɛCT) and also transition energy (ECT) of the H-bonded complex. Spectrophotomeric and crystallographic studies have ascertained the formation of 1:1 H-bonded complex. Thermal analysis (TGA-DTA) was also used to confirm the thermal fragmentation and the stability of the synthesized H-bonded complex.

The effect of magnetic field on instabilities of heat transfer from an obstacle in a channel

International Nuclear Information System (INIS)

Rashidi, S.; Esfahani, J.A.

2015-01-01

This paper presents forced convective heat transfer in a channel with a built-in square obstacle. The governing equations with the boundary conditions are solved using a finite volume method. The computations were done for a fixed blockage ratio (S=1/8) at Pr=0.71, and Reynolds (Re) and Stuart (N) numbers ranging from 1 to 250 and 0 to 10, respectively. The results are presented to show the effect of the channel walls and streamwise magnetic field at different Reynolds numbers on forced convection heat transfer from a square cylinder. A correlation is obtained for Nusselt number, in which the effect of a magnetic field is taken into account. The obtained results revealed that the existence of channel walls decreases the effects of magnetic field on Nusselt number. It also showed that by increasing Stuart number the thickness of thermal boundary layer increases and the convective heat transfer decreases. - Highlights: • The magnetic field is used to control the instabilities of heat transfer. • The thickness of thermal boundary layer increases by increasing Stuart number. • Unsteadiness in temperature field increases with increase in Reynolds number. • Time-averaged Nusselt number decreases with increase in Stuart number. • The Lorentz forces are much denser near the surface of the obstacle

Two-proton energy spectra of 12O nucleus

International Nuclear Information System (INIS)

Teruya, N.

2010-01-01

Full text: The two-proton radioactivity has attracted stimulating discussion concerning the competing mechanisms for the decay process. Some nuclei (like 45 Fe, 41 Ni and 54 Zn are considered as genuine ground-state two-proton emitter because the only possibility is the simultaneous channel, but others nuclei (as 12 O) can also have the sequential decay, in this case, the energy levels of the intermediary one-proton emitter nuclei plays an important role to the competition with the simultaneous decay mode. In this work we have calculated the energy spectra of 12 O, including ground state and excited states up to 5 MeV of energy, and the two-proton energy difference spectrum for the ground state decay. Our preliminary results estimates the energy peak and width of resonant excited states and contributions of simultaneous and sequential channels for ground state decay. The calculation method is based on the statistical analysis for two-proton decaying modes presented in previous work. For events generated by sequential channels, the energy levels of intermediary 11 N nucleus can dominate the first proton emission, depending on the proximity between the ground states of both nuclei, 11 N and 12 O , in particular, if the ground state of 11 N is broad and its energy is far away from that of 12 O, the sequential decay occurs via the tail of the ground state of 11 O. The decay of 12 O resonant ground state and higher energy excited resonances are investigated through the analysis of the experimental data for the two-proton emission process. The two proton decay spectra have been considered in a statistical calculation framework, by using the decay energy distribution and taken into account the intermediate states of 11 N resonant structures for the sequential channels. For simultaneous decay channel we construct a symmetric distribution similarly to Goldansky's proposition in Nucl. Phys. A19, 482 (1960). (author)

Proton beam writing of passive waveguides in PMMA

International Nuclear Information System (INIS)

Sum, T.C.; Bettiol, A.A.; Seng, H.L.; Rajta, I.; Kan, J.A. van; Watt, F.

2003-01-01

Symmetric y-branch buried channel waveguides in poly-methylmethacrylate (PMMA) were fabricated by proton beam writing using a focused sub-micron beam of 1.5 and 2.0 MeV protons with a dose ranging from 25 to 160 nC/mm 2 (i.e. ∼1.6 x 10 13 to 1.0 x 10 14 particles/cm 2 ) and beam currents of approximately 5-10 pA. The proton beam modifies the PMMA (i.e. changes the refractive index), forming buried channel waveguides near the end of range. The buried channel waveguides were end-coupled with monochromatic light (633 nm) and the transmitted intensity profiles were measured, indicating an intensity distribution of 0.45/0.55 from each branch. The surface compaction of the PMMA as a result of the irradiation for doses up to 160 nC/mm 2 was also investigated. From these investigations, the optimal fabrication conditions for proton beam writing of PMMA were established. Waveguides of arbitrary design can be easily fabricated using proton beam writing, making the technique ideal for the rapid prototyping of optical circuits

Accelerated proton echo planar spectroscopic imaging (PEPSI) using GRAPPA with a 32-channel phased-array coil.

Science.gov (United States)

Tsai, Shang-Yueh; Otazo, Ricardo; Posse, Stefan; Lin, Yi-Ru; Chung, Hsiao-Wen; Wald, Lawrence L; Wiggins, Graham C; Lin, Fa-Hsuan

2008-05-01

Parallel imaging has been demonstrated to reduce the encoding time of MR spectroscopic imaging (MRSI). Here we investigate up to 5-fold acceleration of 2D proton echo planar spectroscopic imaging (PEPSI) at 3T using generalized autocalibrating partial parallel acquisition (GRAPPA) with a 32-channel coil array, 1.5 cm(3) voxel size, TR/TE of 15/2000 ms, and 2.1 Hz spectral resolution. Compared to an 8-channel array, the smaller RF coil elements in this 32-channel array provided a 3.1-fold and 2.8-fold increase in signal-to-noise ratio (SNR) in the peripheral region and the central region, respectively, and more spatial modulated information. Comparison of sensitivity-encoding (SENSE) and GRAPPA reconstruction using an 8-channel array showed that both methods yielded similar quantitative metabolite measures (P > 0.1). Concentration values of N-acetyl-aspartate (NAA), total creatine (tCr), choline (Cho), myo-inositol (mI), and the sum of glutamate and glutamine (Glx) for both methods were consistent with previous studies. Using the 32-channel array coil the mean Cramer-Rao lower bounds (CRLB) were less than 8% for NAA, tCr, and Cho and less than 15% for mI and Glx at 2-fold acceleration. At 4-fold acceleration the mean CRLB for NAA, tCr, and Cho was less than 11%. In conclusion, the use of a 32-channel coil array and GRAPPA reconstruction can significantly reduce the measurement time for mapping brain metabolites. (c) 2008 Wiley-Liss, Inc.

Charge-Transfer-Induced p-Type Channel in MoS2 Flake Field Effect Transistors.

Science.gov (United States)

Min, Sung-Wook; Yoon, Minho; Yang, Sung Jin; Ko, Kyeong Rok; Im, Seongil

2018-01-31

The two-dimensional transition-metal dichalcogenide semiconductor MoS 2 has received extensive attention for decades because of its outstanding electrical and mechanical properties for next-generation devices. One weakness of MoS 2 , however, is that it shows only n-type conduction, revealing its limitations for homogeneous PN diodes and complementary inverters. Here, we introduce a charge-transfer method to modify the conduction property of MoS 2 from n- to p-type. We initially deposited an n-type InGaZnO (IGZO) film on top of the MoS 2 flake so that electron charges might be transferred from MoS 2 to IGZO during air ambient annealing. As a result, electron charges were depleted in MoS 2 . Such charge depletion lowered the MoS 2 Fermi level, which makes hole conduction favorable in MoS 2 when optimum source/drain electrodes with a high work function are selected. Our IGZO-supported MoS 2 flake field effect transistors (FETs) clearly display channel-type conversion from n- to p-channel in this way. Under short- and long-annealing conditions, n- and p-channel MoS 2 FETs are achieved, respectively, and a low-voltage complementary inverter is demonstrated using both channels in a single MoS 2 flake.

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

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.

Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

Science.gov (United States)

Melko, Joshua J; Ard, Shaun G; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

2014-09-18

We have determined the rate constants and branching ratios for the reactions of CO(+) with CH4 and CD4 in a variable-temperature selected ion flow tube. We find that the rate constants are collisional for all temperatures measured (193-700 K for CH4 and 193-500 K for CD4). For the CH4 reaction, three product channels are identified, which include charge transfer (CH4(+) + CO), H-atom transfer (HCO(+) + CH3), and H-atom expulsion (CH3CO(+) + H). H-atom transfer is slightly preferred to charge transfer at low temperature, with the charge-transfer product increasing in contribution as the temperature is increased (H-atom expulsion is a minor product for all temperatures). Analogous products are identified for the CD4 reaction. Density functional calculations on the CO(+) + CH4 reaction were also conducted, revealing that the relative temperature dependences of the charge-transfer and H-atom transfer pathways are consistent with an initial charge transfer followed by proton transfer.

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.

Differential charge-transfer cross sections for systems with energetically degenerate or near-degenerate channels

International Nuclear Information System (INIS)

Nguyen, H.; Bredy, R.; Camp, H.A.; DePaola, B.D.; Awata, T.

2004-01-01

Resolution plays a vital role in spectroscopic studies. In the usual recoil-ion momentum spectroscopy (RIMS), Q-value resolution is relied upon to distinguish between different collision channels: The better the Q-value resolution, the better one is able to resolve energetically similar channels. Although traditional COLTRIMS greatly improves Q-value resolution by cooling the target and thus greatly reducing the initial target momentum spread, the resolution of the technique is still limited by target temperature. However, with the recent development in RIMS, namely, magneto-optical trap recoil ion momentum spectroscopy (MOTRIMS) superior recoil ion momentum resolution as well as charge transfer measurements with laser excited targets have become possible. Through MOTRIMS, methods for the measurements of target excited state fraction and kinematically complete relative charge transfer cross sections have been developed, even for some systems having energetically degenerate or nearly degenerate channels. In the present work, the systems of interest having energy degeneracies or near degeneracies are Rb + , K + , and Li + colliding with trapped Rb(5l), where l=s and p

Inclusive Λ production in proton-proton at 3.5 GeV in HADES

Energy Technology Data Exchange (ETDEWEB)

Lalik, Rafal [Excellence Cluster Universe, Technische Universitaet Muenchen, Garching (Germany); Collaboration: HADES-Collaboration

2016-07-01

The total production cross-section of Λ hyperions was measured with the HADES spectrometer at GSI Helmholtz in Darmstadt in the proton-proton reactions at √(s) = 3.18 GeV. Experimental data were compared to data-driven model based on experimental results of Λ production in various exclusive channels measured in the same reaction at HADES. Beside phase-space production, contributions from Σ(1385), Δ and N* intermediate resonances has been considered. It is shown in Partial Wave Analysis of pKΛ channel that pure phase-space production does not describe all kinematical variables of the observed distributions and inclusion of coherent sum of intermediate resonances is necessary. The differential cross-sections of each contributing channel is extracted via fit to the experimental data providing full description of the Λ production in this energy regime.

Numerical evaluation of various gas and coolant channel designs for high performance liquid-cooled proton exchange membrane fuel cell stacks

International Nuclear Information System (INIS)

Sasmito, Agus P.; Kurnia, Jundika C.; Mujumdar, Arun S.

2012-01-01

A careful design of gas and coolant channel is essential to ensure high performance and durability of proton exchange membrane (PEM) fuel cell stack. The channel design should allow for good thermal, water and gas management whilst keeping low pressure drop. This study evaluates numerically the performance of various gas and coolant channel designs simultaneously, e.g. parallel, serpentine, oblique-fins, coiled, parallel-serpentine and a novel hybrid parallel-serpentine-oblique-fins designs. The stack performance and local distributions of key parameters are investigated with regards to the thermal, water and gas management. The results indicate that the novel hybrid channel design yields the best performance as it constitutes to a lower pumping power and good thermal, water and gas management as compared to conventional channels. Advantages and limitation of the designs are discussed in the light of present numerical results. Finally, potential application and further improvement of the design are highlighted. -- Highlights: ► We evaluate various gas and coolant channel designs in liquid-cooled PEM fuel cell stack. ► The model considers coupled electrochemistry, channel design and cooling effect simultaneously. ► We propose a novel hybrid channel design. ► The novel hybrid channel design yields the best thermal, water and gas management which is beneficial for long term durability. ► The novel hybrid channel design exhibits the best performance.

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.)

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

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

Rates of proton transfer to Fe-S-based clusters: comparison of clusters containing {MFe(mu(2)-S)(2)}n+ and {MFe(3)(mu(3)-S)(4)}n+ (M = Fe, Mo, or W) cores.

Science.gov (United States)

Bates, Katie; Garrett, Brendan; Henderson, Richard A

2007-12-24

The rates of proton transfer from [pyrH]+ (pyr = pyrrolidine) to the binuclear complexes [Fe2S2Cl4]2- and [S2MS2FeCl2]2- (M = Mo or W) are reported. The reactions were studied using stopped-flow spectrophotometry, and the rate constants for proton transfer were determined from analysis of the kinetics of the substitution reactions of these clusters with the nucleophiles Br- or PhS- in the presence of [pyrH]+. In general, Br- is a poor nucleophile for these clusters, and proton transfer occurs before Br- binds, allowing direct measure of the rate of proton transfer from [pyrH]+ to the cluster. In contrast, PhS- is a better nucleophile, and a pathway in which PhS- binds preferentially to the cluster prior to proton transfer from [pyrH]+ usually operates. For the reaction of [Fe2S2Cl4]2- with PhS- in the presence of [pyrH]+ both pathways are observed. Comparison of the results presented in this paper with analogous studies reported earlier on cuboidal Fe-S-based clusters allows discussion of the factors which affect the rates of proton transfer in synthetic clusters including the nuclearity of the cluster core, the metal composition, and the nature of the terminal ligands. The possible relevance of these findings to the protonation sites of natural Fe-S-based clusters, including FeMo-cofactor from nitrogenase, are presented.

The influence of the Coulomb-distortion effect on proton-proton observables

International Nuclear Information System (INIS)

Plessas, W.; Mathelitsch, L.

1980-01-01

The effect of the Coulomb distortion of the strong interaction is studied on the basis of nucleon-nucleon observables. In particular, cross sections, polarizations, spin-correlation parameters, and spin-transfer coefficients are considered for proton-proton as well as neutron-neutron scattering at laboratory kinetic energies Esub(Lab) = 10, 20, and 50 MeV. The calculations are performed for the meson-theoretical PARIS potential, the nonlocal separable GRAZ potential and also using the Arndt-Hackman-Roper parametrization of proton-proton scattering phase shifts. Important conclusions are drawn with respect to phenomenological phase-shift analyses. (Auth.)

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

Non-intrusive investigation of flow and heat transfer characteristics of a channel with a built-in circular cylinder

Science.gov (United States)

Vyas, Apoorv; Mishra, Biswajit; Agrawal, Atul; Srivastava, Atul

2018-03-01

Interferometry-based experimental investigation of heat transfer phenomena associated with a channel fitted with a circular cylinder has been reported. Experiments have been performed with water as the working fluid, and the range of Reynolds number considered is 75 ≤ Re ≤ 165. The circular cylinder, placed at the inlet section of the channel, provides a blockage ratio of 0.5. The experimental methodology has been benchmarked against the results of transient numerical simulations. In order to assess the performance of the channel fitted with a circular cylinder for possible heat transfer enhancement from the channel wall(s), experiments have also been performed on a plane channel (without a cylinder). The interferometry-based experiments clearly highlighted the influence of the built-in cylinder in generating the flow instabilities and alterations in the thermal boundary layer profile along the heated wall of the channel. The phenomenon of vortex shedding behind the cylinder was successfully captured. A gradual increase in the vortex shedding frequency was observed with increasing Reynolds number. Quantitative data in the form of two-dimensional temperature distributions revealed an increase in the strength of wall thermal gradients in the wake region of the cylinder due to the periodic shedding of the vortices. In turn, a clear enhancement in the wall heat transfer rates was observed for the case of the channel fitted with a cylinder vis-à-vis the plane channel. To the best of the knowledge of the authors, the work reported is one of the first attempts to provide the planar field experimental data for a channel configuration with a built-in circular cylinder using non-intrusive imaging techniques and has the potential to serve as one of the benchmark studies for validating the existing as well as future numerical studies in the related area.

Shifting of the electron-capture-to-the-continuum peak in proton-helium collisions at 10 and 20 keV

International Nuclear Information System (INIS)

Bhattacharya, S.; Deb, N.C.; Roy, K.; Sahoo, S.; Crothers, D.S.F.

2005-01-01

A refined theoretical approach has been developed to study the double-differential cross sections (DDCS's) in proton-helium collisions as a function of the ratio of ionized electron velocity to the incident proton velocity. The refinement is done in the present coupled-channel calculation by introducing a continuum distorted wave in the final state coupled with discrete states including direct as well as charge transfer channels. It is confirmed that the electron-capture-to-the-continuum (ECC) peak is slightly shifted to a lower electron velocity than the equivelocity position. Comparing measurements and classical trajectory Monte Carlo (CTMC) calculations at 10 and 20 keV proton energies, excellent agreement of the ECC peak heights is achieved at both energies. However, a minor disagreement in the peak positions between the present calculation and the CTMC results is noted. A smooth behavior of the DDCS is found in the present calculation on both sides of the peak whereas the CTMC results show some oscillatory behavior particularly to the left of the peak, associated with the statistical nature of CTMC calculations

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

Advantages of chemical exchange-sensitive spin-lock (CESL) over chemical exchange saturation transfer (CEST) for hydroxyl- and amine-water proton exchange studies.

Science.gov (United States)

Jin, Tao; Kim, Seong-Gi

2014-11-01

The chemical exchange (CE) rate of endogenous hydroxyl and amine protons with water is often comparable to the difference in their chemical shifts. These intermediate exchange processes have been imaged by the CE saturation transfer (CEST) approach with low-power and long-duration irradiation. However, the sensitivity is not optimal and, more importantly, the signal is contaminated by slow magnetization transfer processes. Here, the properties of CEST signals are compared with those of a CE-sensitive spin-lock (CESL) technique irradiating at the labile proton frequency. First, using a higher power and shorter irradiation in CE-MRI, we obtain: (i) an increased selectivity to faster CE rates via a higher sensitivity to faster CEs and a lower sensitivity to slower CEs and magnetization transfer processes; and (ii) a decreased in vivo asymmetric magnetization transfer contrast measured at ±15 ppm. The sensitivity gain of CESL over CEST is higher for a higher power and shorter irradiation. Unlike CESL, CEST signals oscillate at a very high power and short irradiation. Second, time-dependent CEST and CESL signals are well modeled by analytical solutions of CE-MRI with an asymmetric population approximation, which can be used for quantitative CE-MRI and validated by simulations of Bloch-McConnell equations and phantom experiments. Finally, the in vivo amine-water proton exchange contrast measured at 2.5 ppm with ω1 = 500 Hz is 18% higher in sensitivity for CESL than CEST at 9.4 T. Overall, CESL provides better exchange rate selectivity and sensitivity than CEST; therefore, CESL is more suitable for CE-MRI of intermediate exchange protons. Copyright © 2014 John Wiley & Sons, Ltd.

Use of Proton-Transfer-Reaction Mass Spectrometry to Characterize Volatile Organic Compound Sources at the La Porte Super Site During the Texas Air Quality Study 2000

Energy Technology Data Exchange (ETDEWEB)

Karl, Thomas G.; Jobson, B Tom T.; Kuster, W. C.; Williams, Eric; Stutz, Jochen P.; Shetter, Rick; Hall, Samual R.; Goldan, P. D.; Fehsenfeld, Fred C.; Lindinger, Werner

2003-08-19

Proton-transfer-reaction mass spectrometry (PTR-MS) was deployed for continuous real-time monitoring of volatile organic compounds (VOCs) at a site near the Houston Ship Channel during the Texas Air Quality Study 2000. Overall, 28 ions dominated the PTR-MS mass spectra and were assigned as anthropogenic aromatics (e.g., benzene, toluene, xylenes) and hydrocarbons (propene, isoprene), oxygenated compounds (e.g., formaldehyde, acetaldehyde, acetone, methanol, C7 carbonyls), and three nitrogencontaining compounds (e.g., HCN, acetonitrile and acrylonitrile). Biogenic VOCs were minor components at this site. Propene was the most abundant lightweight hydrocarbon detected by this technique with concentrations up to 100+ nmol mol-1, and was highly correlated with its oxidation products, formaldehyde (up to ~40 nmol mol-1) and acetaldehyde (up to ~80 nmol/mol), with typical ratios close to 1 in propene-dominated plumes. In the case of aromatic species the high time resolution of the obtained data set helped in identifying different anthropogenic sources (e.g., industrial from urban emissions) and testing current emission inventories. A comparison with results from complimentary techniques (gas chromatography, differential optical absorption spectroscopy) was used to assess the selectivity of this on-line technique in a complex urban and industrial VOC matrix and give an interpretation of mass scans obtained by ‘‘soft’’ chemical ionization using proton-transfer via H3O+. The method was especially valuable in monitoring rapidly changing VOC plumes which passed over the site, and when coupled with meteorological data it was possible to identify likely sources.

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.

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.

Liquid metal MHD and heat transfer in a tokamak blanket slotted coolant channel

International Nuclear Information System (INIS)

Reed, C.B.; Hua, T.Q.; Black, D.B.; Kirillov, I.R.; Sidorenkov, S.I.; Shapiro, A.M.; Evtushenko, I.A.

1993-01-01

A liquid metal MHD (Magnetohydrodynamic)/heat transfer test was conducted at the ALEX (Argonne Liquid Metal Experiment) facility of ANL (Argonne National Laboratory), jointly between ANL and NIIEFA (Efremov Institute). The test section was a rectangular slotted channel geometry (meaning the channel has a high aspect ratio, in this case 10:1, and the long side is parallel to the applied magnetic field). Isothermal and heat transfer data were collected. A heat flux of ∼9 W/cm 2 was applied to the top horizontal surface (the long side) of the test section. Hartmann Numbers to 1050 (2 Tesla), interaction parameters to 9 x 10 3 , Peclet numbers of 10--200, based on the half-width of the small dimension (7mm), and velocities of 1--75 cm/sec. were achieved. The working fluid was NaK (sodium potassium eutectic). All four interior walls were bare, 300-series stainless steel, conducting walls

Mechanisms of proton conductance in polymer electrolyte membranes

DEFF Research Database (Denmark)

Eikerling, M.; Kornyshev, A. A.; Kuznetsov, A. M.

2001-01-01

We provide a phenomenological description of proton conductance in polymer electrolyte membranes, based on contemporary views of proton transfer processes in condensed media and a model for heterogeneous polymer electrolyte membrane structure. The description combines the proton transfer events...... in a single pore with the total pore-network performance and, thereby, relates structural and kinetic characteristics of the membrane. The theory addresses specific experimentally studied issues such as the effect of the density of proton localization sites (equivalent weight) of the membrane material...

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.

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.

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

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

Lattice location of impurities in semiconductors: a RBS/channeling and proton-induced x-ray emission study

Energy Technology Data Exchange (ETDEWEB)

Kringhoj, P. [Australian National Univ., Canberra, ACT (Australia). Research School of Physical Sciences

1993-12-31

Rutherford backscattering spectrometry (RBS)/channeling and proton-induced x-ray emission (PIXE) are two well established and characterised techniques. Over the last three decades RBS/channeling measurements has been performed to extract the substitutional fraction of impurities in both elemental and compound semiconductors. However, due to the limitation of RBS, only elements heavier than the host crystal can be examined (except for a few elements, where a nuclear reaction or a resonance can be used). In silicon this limitation is acceptable, due to the low mass of Si, but in the III-V compounds (e.g. InP), the technique is limited to a few elements of hardly no technological or fundamental interest. One can overcome this by combining RBS/channeling with PIXE, where PIXE is applied to detect elements with a mass lower than the host crystal. In the present work, the lattice location of Ge in InP has been studied and compared to the group-III impurity Ga, and the group-VI impurity Se which is known to be a donor. The (RBS)/channeling technique has been used to detect not only the substitutional fraction, but also the relative population of the two sublattices. The half-width is approximately equal to the characteristic angle, {psi}{sub 1}. The channeling data obtained indicate that all three dopants are located exclusively on substitutional sites and that Ga is occuping the In position, Se theP position and that Ge is distributed equally between both sublattices. 6 refs., 1 tab., 3 figs.

Lattice location of impurities in semiconductors: a RBS/channeling and proton-induced x-ray emission study

Energy Technology Data Exchange (ETDEWEB)

Kringhoj, P [Australian National Univ., Canberra, ACT (Australia). Research School of Physical Sciences

1994-12-31

Rutherford backscattering spectrometry (RBS)/channeling and proton-induced x-ray emission (PIXE) are two well established and characterised techniques. Over the last three decades RBS/channeling measurements has been performed to extract the substitutional fraction of impurities in both elemental and compound semiconductors. However, due to the limitation of RBS, only elements heavier than the host crystal can be examined (except for a few elements, where a nuclear reaction or a resonance can be used). In silicon this limitation is acceptable, due to the low mass of Si, but in the III-V compounds (e.g. InP), the technique is limited to a few elements of hardly no technological or fundamental interest. One can overcome this by combining RBS/channeling with PIXE, where PIXE is applied to detect elements with a mass lower than the host crystal. In the present work, the lattice location of Ge in InP has been studied and compared to the group-III impurity Ga, and the group-VI impurity Se which is known to be a donor. The (RBS)/channeling technique has been used to detect not only the substitutional fraction, but also the relative population of the two sublattices. The half-width is approximately equal to the characteristic angle, {psi}{sub 1}. The channeling data obtained indicate that all three dopants are located exclusively on substitutional sites and that Ga is occuping the In position, Se theP position and that Ge is distributed equally between both sublattices. 6 refs., 1 tab., 3 figs.

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

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.

New contributions to central exclusive production of dijets in proton-(anti)proton collisions

International Nuclear Information System (INIS)

Maciula, Rafal; Pasechnik, Roman; Szczurek, Antoni

2011-01-01

We consider central exclusive production of gg dijets in proton-proton (proton-antiproton) collisions at LHC and Tevatron for different intermediate and final gluon polarizations. The amplitude for the process is derived within the k perpendicular -factorization approach (with both the standard QCD and the Lipatov's effective three-gluon vertices) and is considered in various kinematical asymptotia, in particular, in the important limit of high-p perpendicular jets. Compared to earlier works we include emissions of gluons from different gluonic t-channel lines as well as emission of quark-antiquark dijets. Rapidity distributions, gluon jet p perpendicular distributions and invariant dijet mass distributions are presented. We explore the competition of the standard diagram with both jets emitted from a single t-channel gluon and the one with the emission from both t-channel gluons. The second mechanism requires a special treatment. We propose two different approaches. Including special kinematics and using properties of off-diagonal gluons at small x and ξ, we arrive to correlations in two-dimensional distributions in rapidity of one and second jet. We find that the second contribution is much smaller than that known from the literature. The digluon production constitutes an important background to exclusive Higgs production.

Molecular mechanisms controlling proton pumping by bacteriorhodopsin. Final report

Energy Technology Data Exchange (ETDEWEB)

Crouch, Rosalie K.; Ebrey, Thomas G.

2000-02-10

Bacteriorhodopsin (bR) is the simplest biological system for the transduction of light energy. Light energy is directly converted to transmembrane proton gradient by a single, small membrane protein. The extraordinary stability of bR makes it an outstanding subject for bioenergetic studies. This project has focused on the role of interactions between key residues of the pigment involved in light-induced proton transfer. Methods to estimate the strength of these interactions and their correlation with the rate and efficiency of proton transfer have been developed. The concept of the coupling of the protonation states of key groups has been applied to individual steps of the proton transfer with the ultimate goal of understanding on the molecular level the driving forces for proton transport and the pathway of the transported proton in bT. The mechanism of light-induced proton release, uptake and the mechanism of recovery of initial state of bT has been examined. The experiments were performed with genetically engineered, site-specific mutants of bR. This has enabled us to characterize the role of individual amino acid residues in bR. Time resolved and low temperature absorption spectroscopy and light-induced photocurrent measurements were used in order to study the photochemical cycle and proton transfer in mutant pigments. Chemical modification and crosslinking of both the specific amino acids to the chromophore or to other amino acids were used to elucidate the role of light-induced conformational changes in the photocycle and the structure of the protein in the ground state. The results of this project provided new knowledge on the architecture of the proton transfer pathways inside the protein, on the mechanism of proton release in bR, and on the role of specific amino acid residues in the structure and function of bR.

Contrastive experimental study on heat transfer and friction characteristics in steam cooled and air cooled rectangular channels with rib turbulators

Energy Technology Data Exchange (ETDEWEB)

Gong, Jianying; Li, Guojun; Gao, Tieyu [Xian Jiaotong University, Xian (China)

2014-09-15

The present experiment compares the heat transfer and friction characteristics in steam cooled and air cooled rectangular channels (simulating a gas turbine blade cooling passage) with two opposite rib-roughened walls. The Reynolds number (Re) whose length scale is the hydraulic diameter of the passage is set within the range of 10000-60000. The channel length is 1000 mm. The pitch-to-rib height ratio, the channel aspect ratio and the channel blockage ratio is 10, 0.5 and 0.047, respectively. It is found that the average Nu, the average friction coefficient, and the heat transfer performance of both steam and air in the ribbed channels show almost the same change trend with the increase of Re. Under the same test conditions, the average Nu of steam is 30.2% higher than that of air, the average friction coefficient is 18.4% higher, and the heat transfer performances of steam on the ribbed and the smooth walls are 8.4% and 7.3% higher than those of air, respectively. In addition, semi-empirical correlations for the two test channels are developed, which can predict the Nu under the given test condition. The correlations can be used in the design of the internal cooling passage of new generation steam cooled gas turbine blade/vane.

Heat and mass transfer for turbulent flow of chemically reacting gas in eccentric annular channels

International Nuclear Information System (INIS)

Besedina, T.V.; Tverkovkin, B.E.; Udot, A.V.; Yakushev, A.P.

1988-01-01

Because of the possibility of using dissociating gases as coolants and working bodies of nuclear power plants, it is necessary to develop computational algorithms for calculating heat and mass transfer processes under conditions of nonequilibrium flow of chemically reacting gases not only in axisymmetric channels, but also in channels with a complex transverse cross section (including also in eccentric annular channels). An algorithm is proposed for calculating the velocity, temperature, and concentration fields under conditions of cooling of a cylindrical heat-releasing rod, placed off-center in a circular casing pipe, by a longitudinal flow of chemically reacting gas [N 2 O 4

Analytical Investigation of the Heat-Transfer Limits of a Novel Solar Loop-Heat Pipe Employing a Mini-Channel Evaporator

Directory of Open Access Journals (Sweden)

Thierno M. O. Diallo

2018-01-01

Full Text Available This paper presents an analytical investigation of heat-transfer limits of a novel solar loop-heat pipe developed for space heating and domestic hot water use. In the loop-heat pipe, the condensate liquid returns to the evaporator via small specially designed holes, using a mini-channel evaporator. The study considered the commonly known heat-transfer limits of loop-heat pipes, namely, the viscous, sonic, entrainment, boiling and heat-transfer limits due to the two-phase pressure drop in the loop. The analysis considered the main factors that affect the limits in the mini-channel evaporator: the operating temperature, mini-channel aspect ratio, evaporator length, evaporator inclination angle, evaporator-to-condenser height difference and the dimension of the holes. It was found that the entrainment is the main governing limit of the system operation. With the specified loop design and operational conditions, the solar loop-heat pipe can achieve a heat-transport capacity of 725 W. The analytical model presented in this study can be used to optimise the heat-transfer capacity of the novel solar loop-heat pipe.

Heat transfer in initial region of a plane channel at different turbulence levels of inlet flow

International Nuclear Information System (INIS)

Sukomel, A.S.; Gutsev, D.F.; Velichko, V.I.

1976-01-01

Local heat transfer has been experimentally studied on the initial portion of the flat channel in the turbulent air flow. The channel measures 37.5 mm in height and 212.5 mm in width. The heat transfer measurements have been taken at inlet flow turbulence of epsilon 0 =0.7-0.8%. The charts are plotted showing variation of trannser with inlet and additional agitation of the flow. Critical values are found of the Reynolds number which are characteristic of the zones with various types of flow (laminar, transient and turbulent) at epsilon 0 =0.7-0.8%: Resub(crit 1) = 9.3x10sup(4), Resub(crit 2) = 2.9x10sup(5). With the increase of epsilon 0 up to 5% and above, the flow in the boundary layer becomes turbulent practically from the very beginning of the experimental portion. Considerable increase has been revealed of the heat transfer in this group of the experiments. At epsilon (>=) 5% the heat transfer grows up regularly

Radiation Environment Model of Protons and Heavier Ions at Jupiter

Science.gov (United States)

Sierra, Luz Maria Martinez; Garrett, Henry B.; Jun, Insoo

2015-01-01

We performed an in depth study of the methods used to review the geometric factors (GF) and sensitivity to charge particles of the Energetic Particle Detector instrument on board the Galileo Spacecraft. Monte Carlo simulations were performed to understand the interactions of electrons and ions (i. e., protons and alphas) with the sensitive regions of the instrument. The DC0 and B0 channels were studied with the intention of using them to update the jovian proton radiation model. The results proved that the B0 is a clean proton chanel without any concerns for contamination by heavier ions and electrons. In contrast, DC0 was found to be contaminated by electrons. Furthermore, we also found out that the B2 channel is a clean alpha particle channel (in other words, no contamination by electrons and/or protons).

Forced convective boiling heat transfer of water in vertical rectangular narrow channel

International Nuclear Information System (INIS)

Chen, Chong; Gao, Pu-zhen; Tan, Si-chao; Chen, Han-ying; Chen, Xian-bing

2015-01-01

Highlights: • Chen correlation cannot well predict the coefficient of rectangular channel. • Kim and Mudawar correlation is the best one among the Chen type correlations. • Lazarek and Black correlation predicted 7.0% of data within the ±30% error band. • The new correlation can well predict the coefficient with a small MAE of 14.4%. - Abstract: In order to research the characteristics of boiling flows in a vertical rectangular narrow channel, a series of convective boiling heat transfer experiments are performed. The test section is made of stainless steel with an inner diameter of 2 × 40 mm and heated length of 1100 mm. The 3194 experimental data points are obtained for a heat flux range of 10–700 kW/m 2 , a mass flux range of 200–2400 kg/m 2 s, a system pressure range of 0.1–2.5 MPa, and a quality range of 0–0.8. Eighteen prediction models are used to predict the flow boiling heat transfer coefficient of the rectangular narrow channel and the predicted value is compared against the database including 3194 data points, the results show that Chen type correlations and Lazarek and Black type correlations are not suitable for the rectangular channel very much. The Kim and Mudawar correlation is the best one among the 18 models. A new correlation is developed based on the superposition concept of nucleate boiling and convective boiling. the new correlation is shown to provide a good prediction against the database, evidenced by an overall MAE of 14.4%, with 95.2% and 98.6% of the data falling within ±30% and ±35% error bands, respectively

Tuberlent heat transfer and friction in four-wall convergent/divergent square channels with one ribbed wall

Energy Technology Data Exchange (ETDEWEB)

Ahn, Soo Whan; Lee, Myung Sung [Dept. of Mechanical System Engineering, Institute of Marine Industry, Gyeongsang National University, Jinju (Korea, Republic of)

2015-10-15

The local heat transfer and pressure drop of developed turbulent flows in convergent/divergent channels with square axial cross-sectional areas were experimentally investigated to improve the channel design, such as a gas turbine cooling system. Square convergent/divergent channels with one ribbed wall were manufactured with a fixed rib height e of 10 mm and a ratio of rib spacing p to height e of 10. The measurement was conducted for Reynolds numbers from 15,000 to 89,000. Convergent, divergent, and straight channels with ratios D{sub ho}/D{sub hi} of 0.75, 1.33, and 1.0, respectively, are considered. Of the three channel types, the ribbed divergent channel was found to produce the best thermal performance under identical flow rate, pumping power, and pressure loss conditions.

Three-Dimensional, Numerical Investigation of Flow and Heat Transfer in Rectangular Channels Subject to Partial Blockage

KAUST Repository

Salama, Amgad; El-Amin, Mohamed; Sun, Shuyu

2014-01-01

Numerical simulation of flow and heat transfer in two adjacent channels is conducted with one of the channels partially blocked. This system simulates typical channels of a material testing reactor. The blockage is assumed due to the buckling of one of the channel plates inward along its width. The blockage ratio considered in this work is defined as the ratio between the cross-sectional area of the blocked and the unblocked channel. In this work, we consider a blockage ratio of approximately 40%. However, the blockage is different along the width of the channel, ranging from 0% at the end of the channel to 90% in the middle. The channel walls are sandwiching volumetric heat sources that vary spatially as chopped cosine functions. Interesting patterns are highlighted and investigated. The reduction in the flow area of one channel results in the flow redistributing among the two channels according to the changes in their hydraulic conductivities. The results of the numerical simulations show that the maximum wall temperature in the blocked channel is well below the boiling temperature at the operating pressure.

Three-Dimensional, Numerical Investigation of Flow and Heat Transfer in Rectangular Channels Subject to Partial Blockage

KAUST Repository

Salama, Amgad

2014-08-25

Numerical simulation of flow and heat transfer in two adjacent channels is conducted with one of the channels partially blocked. This system simulates typical channels of a material testing reactor. The blockage is assumed due to the buckling of one of the channel plates inward along its width. The blockage ratio considered in this work is defined as the ratio between the cross-sectional area of the blocked and the unblocked channel. In this work, we consider a blockage ratio of approximately 40%. However, the blockage is different along the width of the channel, ranging from 0% at the end of the channel to 90% in the middle. The channel walls are sandwiching volumetric heat sources that vary spatially as chopped cosine functions. Interesting patterns are highlighted and investigated. The reduction in the flow area of one channel results in the flow redistributing among the two channels according to the changes in their hydraulic conductivities. The results of the numerical simulations show that the maximum wall temperature in the blocked channel is well below the boiling temperature at the operating pressure.

Mechanistic modeling of heat transfer process governing pressure tube-to-calandria tube contact and fuel channel failure

International Nuclear Information System (INIS)

Luxat, J.C.

2002-01-01

Heat transfer behaviour and phenomena associated with ballooning deformation of a pressure tube into contact with a calandria tube have been analyzed and mechanistic models have been developed to describe the heat transfer and thermal-mechanical processes. These mechanistic models are applied to analyze experiments performed in various COG funded Contact Boiling Test series. Particular attention is given in the modeling to characterization of the conditions for which fuel channel failure may occur. Mechanistic models describing the governing heat transfer and thermal-mechanical processes are presented. The technical basis for characterizing parameters of the models from the general heat transfer literature is described. The validity of the models is demonstrated by comparison with experimental data. Fuel channel integrity criteria are proposed which are based upon three necessary and sequential mechanisms: Onset of CHF and local drypatch formation at contact; sustained film boiling in the post-contact period; and creep strain to failure of the calandria tube while in sustained film boiling. (author)

Nonstationary heat and mass transfer in the multilayer building construction with ventilation channels

Science.gov (United States)

Kharkov, N. S.

2017-11-01

Results of numerical modeling of the coupled nonstationary heat and mass transfer problem under conditions of a convective flow in facade system of a three-layer concrete panel for two different constructions (with ventilation channels and without) are presented. The positive effect of ventilation channels on the energy and humidity regime over a period of 12 months is shown. Used new method of replacement a solid zone (requiring specification of porosity and material structure, what complicates process of convergence of the solution) on quasi-solid in form of a multicomponent mixture (with restrictions on convection and mass fractions).

Design of a beam optic for the transfer channel between the LINAC 2 and the 2.5 GeV synchrotron

International Nuclear Information System (INIS)

Schneider, W.

1992-10-01

The accelerator facility at the Physikalisches Institut of Bonn University is being extended by a linear accelerator (LINAC 2) for the preacceleration of polarized electron beams to an energy level of 20 MeV. The beam optics of the transfer channel, which guides the electrons to the injection point of the 2.5 GeV-Synchrotron, has been designed. Because the emittance of the electron beam leaving the LINAC 2 is unknown at the movement, the beam optics and the aperture of the transfer channel has been layed out for a high transmission even for the worst case scenario. The quadrupol magnets needed for focusing and matching the beam has been constructed and tested. The integration of a system for beam diagnosis and position correction in the transfer channel is planned. (orig.) [de

Spatial localization of knowledge-transfer channels and face-to-face contacts: A survey of the Jena university-industry linkages

OpenAIRE

Sauer, Thomas; Stoetzer, Matthias-Wolfgang; Gerlach, Andrea

2007-01-01

In this paper we examine the knowledge-Transfer Channels of the universities and public research institutes in Jena. The empirical study is based on a survey of 297 personal interviews with researchers of both types of organisations. Our study focuses on three questions: (a) The importance and multitude of existing transfer channels, (b) their geographic distribution and (c) the importance of face-to-face contacts. With regard to the first question the analysis reveals some shortcomings of th...

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...

Mixed convection heat transfer to carbon dioxide flowing upward and downward in a vertical tube and an annular channel

International Nuclear Information System (INIS)

Bae, Yoon Y.

2011-01-01

Highlights: → Experimental results of heat transfer at a supercritical pressure for a tube with an inner diameter of 4.57 mm and a corresponding annular channel (8 mm x 10 mm, 1 mm gap) were compared each other. → Effect of various parameters such as pressure, flow direction, diameter, channel shape, was investigated. → Existing correlation for supercritical heat transfer were evaluated against the experimental data. → Some unusual characteristics of supercritical heat transfer, such as overshoot and non-monotonic behavior against buoyancy parameter, were discussed. → New correlations were proposed based on the experimental data. - Abstract: This paper addresses three main subjects in supercritical heat transfer: (1) difference in thermal characteristics between upward and downward flows; (2) effect of simulating flow channel shape; (3) evaluation of the existing supercritical heat transfer correlations. To achieve the objectives, a series of experiments was carried out with CO 2 flowing upward and downward in a circular tube with an inner diameter of 4.57 mm and an annular channel created between a tube with an inner diameter of 10 mm and a heater rod with an outer diameter of 8 mm. The working fluid, CO 2 , has been regarded as an appropriate modeling fluid for water, primarily because of their similarity in property variations against reduced temperatures. The mass flux ranged from 400 to 1200 kg/m 2 s. The heat flux was varied between 30 and 140 kW/m 2 so that the pseudo-critical point was located in the middle of the heated section at a given mass flux. The measurements were made at a pressure of 8.12 MPa, which corresponds to 110% of the critical pressure of CO 2 . The difference between the upward and downward flows was observed clearly. The heat transfer deterioration was observed in the downward flow through an annular subchannel over the region beyond the critical point. Several well-known correlations were evaluated against the experimental

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.

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