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Sample records for high binding energy

  1. RPM3: a multifunctional microporous MOF with recyclable framework and high H2 binding energy.

    Science.gov (United States)

    Lan, Anjian; Li, Kunhao; Wu, Haohan; Kong, Lingzhu; Nijem, Nour; Olson, David H; Emge, Thomas J; Chabal, Yves J; Langreth, David C; Hong, Maochun; Li, Jing

    2009-08-03

    A microporous metal organic framework structure, Zn(2)(bpdc)(2)(bpee).2DMF (DMF: N,N-dimethylformamide), has been synthesized via solvothermal reactions. The compound is a new member of the RPM series (RPM = Rutgers Recyclable Porous Material) that possesses a flexible and recyclable three-dimensional framework containing one-dimensional channels. It exhibits interesting and multifold functionality, including porosity, commensurate adsorption for hydrocarbons, high hydrogen binding energy (determined by isosteric heats of hydrogen adsorption and confirmed by van der Waals density functional calculations) as a result of multifold binding to aromatic ligands (determined by IR spectroscopy), strong photoluminescence emission, and reversible fluorescence quenching properties.

  2. Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

    Science.gov (United States)

    Duan, Lili; Liu, Xiao; Zhang, John Z H

    2016-05-04

    Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

  3. High level theoretical study of binding and of the potential energy surface in benzene-hydride system

    Energy Technology Data Exchange (ETDEWEB)

    Coletti, Cecilia, E-mail: ccoletti@unich.it [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy); Re, Nazzareno [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy)

    2012-04-04

    Graphical abstract: In-plane minimum geometries for benzene-H{sup -} non-covalent adducts: linear adduct (left) with the hydride ion hydrogen bonded to one aromatic hydrogen; bifurcated adduct (right), with the hydride ion hydrogen bonded to two adjacent aromatic hydrogens. Highlights: Black-Right-Pointing-Pointer Theoretical study on covalent and non-covalent binding in benzene-hydride. Black-Right-Pointing-Pointer Two non-covalent stable adducts were characterized in the in-plane geometry. Black-Right-Pointing-Pointer Significant sections of the potential energy surface were determined. Black-Right-Pointing-Pointer Formation of a very stable C{sub 6}H{sub 7}{sup -} anion upon covalent binding to carbon. - Abstract: High level ab initio calculations were performed on the interaction of the hydride anion with benzene, a system of potential interest for modelling the interactions occurring in hydrogen rich planetary atmospheres. We investigated both non-covalent and covalent binding, exploring the complete basis set limit using highly correlated MP2 and CCSD(T) levels of theory. Two non-covalent minima on the potential energy surface have been characterized, and found to correspond to moderately strong hydrogen bonding interactions. To gain further insight on the nature of binding, the total interaction energy was decomposed into its physically meaningful components and selected sections of the potential energy surface were calculated. Moreover, we found that H{sup -} can easily covalently bind to one of the carbon atoms of benzene to form a stable C{sub 6}H{sub 7}{sup -} anion, a global minimum on the potential energy surface, characterized by a puckered geometry, with a carbon atom bending out of the benzene plane. A slightly less stable planar C{sub 6}H{sub 7}{sup -} structure was also identified, corresponding to the transition state for the flipping motion of the puckered species.

  4. Binding Energy and Enzymatic Catalysis.

    Science.gov (United States)

    Hansen, David E.; Raines, Ronald T.

    1990-01-01

    Discussed is the fundamental role that the favorable free energy of binding of the rate-determining transition state plays in catalysis. The principle that all of the catalytic factors discussed are realized by the use of this binding energy is reviewed. (CW)

  5. Characteristics of DNA-binding proteins determine the biological sensitivity to high-linear energy transfer radiation

    NARCIS (Netherlands)

    H. Wang (Hong); X. Zhang (Xiangming); P. Wang (Ping); X. Yu (Xiaoyan); J. Essers (Jeroen); D.J. Chen (David); R. Kanaar (Roland); S. Takeda (Shiunichi); Y. Wang (Ya)

    2010-01-01

    textabstractNon-homologous end-joining (NHEJ) and homologous recombination repair (HRR), contribute to repair ionizing radiation (IR)-induced DNA double-strand breaks (DSBs). Mre11 binding to DNA is the first step for activating HRR and Ku binding to DNA is the first step for initiating NHEJ. High-l

  6. High Precision Momentum Calibration of the Magnetic Spectrometers at MAMI for Hypernuclear Binding Energy Determination

    CERN Document Server

    Margaryan, A; Achenbach, P; Ajvazyan, R; Elbakyan, H; Montgomery, R; Nakamura, S N; Pochodzalla, J; Schulz, F; Toyama, Y; Zhamkochyan, S

    2016-01-01

    We propose a new method for absolute momentum calibration of magnetic spectrometers used in nuclear physics, using the time-of-flight (TOF), differences of pairs of particles with different masses. In cases where the flight path is not known, a calibration can be determined by using the TOF differences of two pair combinations of three particles. A Cherenkov detector, read out by a radio frequency photomultiplier tube, is considered as the high-resolution and highly stable TOF detector. By means of Monte Carlo simulations it is demonstrated that the magnetic spectrometers at the MAMI electron-scattering facility can be calibrated absolutely with an accuracy $\\delta p/p\\leq 10^{-4}$, which will be crucial for high precision determination of hypernuclear masses.

  7. The binding energy and bonding in dialane.

    Science.gov (United States)

    Goebbert, Daniel J; Hernandez, Heriberto; Francisco, Joseph S; Wenthold, Paul G

    2005-08-24

    The binding energy of dialane, Al2H6, has been measured using mass spectrometric techniques to be 33 +/- 5 kcal/mol. This represents the first measurement of the thermochemical properties of dialane, which has only recently been observed in low-temperature matricies. High-level quantum mechanical calculations give a binding energy in agreement with the measured value. Experimental and quantum mechanical calculations show that dialane is chemically similar to diborane, B2H6, even though the bonding for these two systems shows significant differences.

  8. Binding Energy and Equilibrium of Compact Objects

    Directory of Open Access Journals (Sweden)

    Germano M.

    2014-04-01

    Full Text Available The theoretical analysis of the existence of a limit mass for compact astronomic ob- jects requires the solution of the Einstein’s equations of g eneral relativity together with an appropriate equation of state. Analytical solutions exi st in some special cases like the spherically symmetric static object without energy sou rces that is here considered. Solutions, i.e. the spacetime metrics, can have a singular m athematical form (the so called Schwarzschild metric due to Hilbert or a nonsingula r form (original work of Schwarzschild. The former predicts a limit mass and, conse quently, the existence of black holes above this limit. Here it is shown that, the origi nal Schwarzschild met- ric permits compact objects, without mass limit, having rea sonable values for central density and pressure. The lack of a limit mass is also demonst rated analytically just imposing reasonable conditions on the energy-matter densi ty, of positivity and decreas- ing with radius. Finally the ratio between proper mass and to tal mass tends to 2 for high values of mass so that the binding energy reaches the lim it m (total mass seen by a distant observer. As it is known the negative binding energ y reduces the gravitational mass of the object; the limit of m for the binding energy provides a mechanism for stable equilibrium of any amount of mass to contrast the gravitatio nal collapse.

  9. Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation.

    Science.gov (United States)

    Mentes, Ahmet; Deng, Nan-Jie; Vijayan, R S K; Xia, Junchao; Gallicchio, Emilio; Levy, Ronald M

    2016-05-10

    Molecular dynamics modeling of complex biological systems is limited by finite simulation time. The simulations are often trapped close to local energy minima separated by high energy barriers. Here, we introduce Hamiltonian replica exchange (H-REMD) with torsional flattening in the Binding Energy Distribution Analysis Method (BEDAM), to reduce energy barriers along torsional degrees of freedom and accelerate sampling of intramolecular degrees of freedom relevant to protein-ligand binding. The method is tested on a standard benchmark (T4 Lysozyme/L99A/p-xylene complex) and on a library of HIV-1 integrase complexes derived from the SAMPL4 blind challenge. We applied the torsional flattening strategy to 26 of the 53 known binders to the HIV Integrase LEDGF site found to have a binding energy landscape funneled toward the crystal structure. We show that our approach samples the conformational space more efficiently than the original method without flattening when starting from a poorly docked pose with incorrect ligand dihedral angle conformations. In these unfavorable cases convergence to a binding pose within 2-3 Å from the crystallographic pose is obtained within a few nanoseconds of the Hamiltonian replica exchange simulation. We found that torsional flattening is insufficient in cases where trapping is due to factors other than torsional energy, such as the formation of incorrect intramolecular hydrogen bonds and stacking. Work is in progress to generalize the approach to handle these cases and thereby make it more widely applicable.

  10. Ammonium Additives to Dissolve Lithium Sulfide through Hydrogen Binding for High-Energy Lithium–Sulfur Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Huilin; Han, Kee Sung; Vijayakumar, M.; Xiao, Jie; Cao, Ruiguo; Chen, Junzheng; Zhang, Jiguang; Mueller, Karl T.; Shao, Yuyan; Liu, Jun

    2016-07-01

    In rechargeable Li-S batteries, the uncontrollable passivation of electrodes by highly insulating Li2S limits sulfur utilization, increases polarization and decreases cycling stability. Dissolving Li2S in organic electrolyte is a facile solution to maintain the active reaction interface between electrolyte and sulfur cathode, and thus address the above issues. Herein, ammonium salts are demonstrated as effective additives to promote the dissolution of Li2S to 1.25 M in DMSO solvent at room temperature. NMR measurements show that the strong hydrogen binding effect of N-H groups plays a critical role in dissolving Li2S by forming complex ligands with S2- anions coupled with the solvent’s solvating surrounding. Ammonium additives in electrolyte can also significantly improve the oxidation kinetics of Li2S, therefore enables the direct use of Li2S as cathode material in Li-S battery system in the future. This provides a new approach to manage the solubility of lithium sulfides through cation coordination with sulfide anion.

  11. Predicting binding free energies in solution

    CERN Document Server

    Jensen, Jan H

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic for others. In paper I summarize some of the many factors that could easily contribute 1-3 kcal/mol errors at 298 K: three-body dispersion effects, molecular symmetry, anharmonicity, spurious imaginary frequencies, insufficient conformational sampling, wrong or changing ionization states, errors in the solvation free energy of ions, and explicit solvent (and ion) effects that are not well-represented by continuum models. While the paper is primarily a synthesis of previously published work there are two new results: the adaptation of Legendre transformed free energies to electronic structure theory and a use of water clusters that maximizes error cancellation in binding free energies computed using explicit solvent molecules. While I focus on binding free energies in aqueous solution the approach also a...

  12. Binding energies of hypernuclei and hypernuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1996-05-01

    In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.

  13. Binding energy of two-dimensional biexcitons

    DEFF Research Database (Denmark)

    Singh, Jai; Birkedal, Dan; Vadim, Lyssenko;

    1996-01-01

    Using a model structure for a two-dimensional (2D) biexciton confined in a quantum well, it is shown that the form of the Hamiltonian of the 2D biexciton reduces into that of an exciton. The binding energies and Bohr radii of a 2D biexciton in its various internal energy states are derived...... analytically using the fractional dimension approach. The ratio of the binding energy of a 2D biexciton to that of a 2D exciton is found to be 0.228, which agrees very well with the recent experimental value. The results of our approach are compared with those of earlier theories....

  14. High Energy $\

    CERN Multimedia

    2002-01-01

    This experiment is a high statistics exposure of BEBC filled with hydrogen to both @n and &bar.@n beams. The principal physics aims are : \\item a) The study of the production of charmed mesons and baryons using fully constrained events. \\end{enumerate} b) The study of neutral current interactions on the free proton. \\item c) Measurement of the cross-sections for production of exclusive final state N* and @D resonances. \\item d) Studies of hadronic final states in charged and neutral current reactions. \\item e) Measurement of inclusive charged current cross-sections and structure functions. \\end{enumerate}\\\\ \\\\ The neutrino flux is determined by monitoring the flux of muons in the neutrino shield. The Internal Picket Fence and External Muon Identifier of BEBC are essential parts of the experiment. High resolution cameras are used to search for visible decays of short-lived particles.

  15. Mesic retardation and the triton binding energy

    Energy Technology Data Exchange (ETDEWEB)

    Brandenburg, R.A.; Chulick, G.S.; Machleidt, R.; Picklesimer, A.; Thaler, R.M.

    1988-09-01

    The relationship between the apparently successful result for the triton binding energy obtained from the static Bonn potentials and the underlying meson theory is investigated. The triton binding is shown to be strongly dependent upon mesic retardation and associated explicit energy dependences in the meson theory of the nucleon-nucleon interaction. Because it is a much closer representation of the full interaction than are its energy-independent counterparts, the energy-dependent one-boson-exchange potential representation of the Bonn interaction is used to gauge the implications of the full interaction. This one-boson-exchange potential, with or without corrections to adapt it for use in conjunction with nonrelativistic (Schroedinger) three-body equations, predicts a triton binding of only approx.6.7 MeV, as compared to a result of about 8.4 MeV obtained with the energy-independent potentials. This difference is traced to the combination of the explicit energy-dependence and the implicit energy dependence introduced through the tensor force, especially in the /sup 3/S/sub 1/ partial wave. This provides a new perspective on the success of the static Bonn potentials relative to other realistic potentials and relative to the meson-theoretic framework. Implications, especially with regard to the need for investigations of consistent three-body forces, are discussed.

  16. Mesic retardation and the triton binding energy

    Science.gov (United States)

    Brandenburg, R. A.; Chulick, G. S.; Machleidt, R.; Picklesimer, A.; Thaler, R. M.

    1988-09-01

    The relationship between the apparently successful result for the triton binding energy obtained from the static Bonn potentials and the underlying meson theory is investigated. The triton binding is shown to be strongly dependent upon mesic retardation and associated explicit energy dependences in the meson theory of the nucleon-nucleon interaction. Because it is a much closer representation of the full interaction than are its energy-independent counterparts, the energy-dependent one-boson-exchange potential representation of the Bonn interaction is used to gauge the implications of the full interaction. This one-boson-exchange potential, with or without corrections to adapt it for use in conjunction with nonrelativistic (Schrödinger) three-body equations, predicts a triton binding of only ~6.7 MeV, as compared to a result of about 8.4 MeV obtained with the energy-independent potentials. This difference is traced to the combination of the explicit energy-dependence and the implicit energy dependence introduced through the tensor force, especially in the 3S1 partial wave. This provides a new perspective on the success of the static Bonn potentials relative to other realistic potentials and relative to the meson-theoretic framework. Implications, especially with regard to the need for investigations of consistent three-body forces, are discussed.

  17. Divacancy binding energy, formation energy and surface energy of BCC transition metals using MEAM potentials

    Science.gov (United States)

    Uniyal, Shweta; Chand, Manesh; Joshi, Subodh; Semalty, P. D.

    2016-05-01

    The modified embedded atom method (MEAM) potential parameters have been employed to calculate the unrelaxed divacancy formation energy, binding energy and surface energies for low index planes in bcc transition metals. The calculated results of divacancy binding energy and vacancy formation energy compare well with experimental and other available calculated results.

  18. K- nuclear states: Binding energies and widths

    Science.gov (United States)

    Hrtánková, J.; Mareš, J.

    2017-07-01

    K- optical potentials relevant to calculations of K- nuclear quasibound states were developed within several chiral meson-baryon coupled-channels interaction models. The applied models yield quite different K- binding energies and widths. Then the K- multinucleon interactions were incorporated by a phenomenological optical potential fitted recently to kaonic atom data. Though the applied K- interaction models differ significantly in the K-N subthreshold region, our self-consistent calculations of kaonic nuclei across the periodic table lead to conclusions valid quite generally. Due to K- multinucleon absorption in the nuclear medium, the calculated widths of K- nuclear states are sizable, ΓK-≥90 MeV, and exceed substantially their binding energies in all considered nuclei.

  19. Yukawa-dissociation and the deuteron binding energy

    Energy Technology Data Exchange (ETDEWEB)

    Jacobsen, T.

    1997-05-01

    It is shown that energy must be conserved by the dissociation of an elementary particle. The energy deficit by a dissociation behaves as a basic concept. The binding energy of the deuteron is reproduced. 4 refs.

  20. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

    Science.gov (United States)

    Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle

    2015-06-09

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  1. Binding-energy distribution and dephasing of localized biexcitons

    DEFF Research Database (Denmark)

    Langbein, Wolfgang Werner; Hvam, Jørn Märcher; Umlauff, M.

    1997-01-01

    We report on the binding energy and dephasing of localized biexciton states in narrow ZnSe multiple quantum wells. The measured binding-energy distribution of the localized biexcitons shows a width of 2.2 meV centered at 8.5 meV, and is fairly independent of the exciton localization energy. In four...

  2. Precise determination of neutron binding energy of 64Cu

    Science.gov (United States)

    Telezhnikov, S. A.; Granja, C.; Honzatko, J.; Pospisil, S.; Tomandl, I.

    2016-05-01

    The neutron binding energy in 64Cu has been accurately measured in thermal neutron capture. A composite target of natural Cu and NaCl was used on a high flux neutron beam using a large measuring time. The γ-ray spectrum emitted in the ( n, γ) reaction was measured with a HPGe detector in large statistics (up to 106 events per channel). Intrinsic limitations of HPGe detectors, which restrict the accuracy of energy calibration, were determined. The value B n of 64Cu was determined as 7915.867(24) keV.

  3. Exciton and Biexciton Binding Energies in Rectangular Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    LIU Yong-Hui; KONG Xiao-Jun

    2005-01-01

    @@ In the effective mass approximation, using the variational technology and a method of expanding the wavefunctions of exciton in terms of the eigenfunctions of the noninteracting electron-hole system, we calculate the exciton and biexciton ground state binding energies for rectangular quantum dots (QDs). In the calculation, a three-dimensional Fourier expansion of Coulomb potential is used to remove the numerical difficulty with the 1/r singularity, and it considerably reduces the computational effort. Our results agree fairly well with the previous results. It is found that the binding energies are highly correlated to the size of QDs. The quantum confinement effect of spherical QDs about biexciton is obviously larger than that of rectangular QDs when the well width is narrower than 2.0aB.

  4. Extrapolations of nuclear binding energies from new linear mass relations

    DEFF Research Database (Denmark)

    Hove, D.; Jensen, A. S.; Riisager, K.

    2013-01-01

    We present a method to extrapolate nuclear binding energies from known values for neighboring nuclei. We select four specific mass relations constructed to eliminate smooth variation of the binding energy as function nucleon numbers. The fast odd-even variations are avoided by comparing nuclei...

  5. High energy astrophysical neutrinos

    OpenAIRE

    Athar, H.

    2002-01-01

    High energy neutrinos with energy typically greater than tens of thousands of GeV may originate from several astrophysical sources. The sources may include, for instance, our galaxy, the active centers of nearby galaxies, as well as possibly the distant sites of gamma ray bursts. I briefly review some aspects of production and propagation as well as prospects for observations of these high energy astrophysical neutrinos.

  6. Phosphate binding energy and catalysis by small and large molecules.

    Science.gov (United States)

    Morrow, Janet R; Amyes, Tina L; Richard, John P

    2008-04-01

    Catalysis is an important process in chemistry and enzymology. The rate acceleration for any catalyzed reaction is the difference between the activation barriers for the uncatalyzed (Delta G(HO)(#)) and catalyzed (Delta G(Me)(#)) reactions, which corresponds to the binding energy (Delta G(S)(#) = Delta G(Me)(#)-Delta G(HO)(#)) for transfer of the reaction transition state from solution to the catalyst. This transition state binding energy is a fundamental descriptor of catalyzed reactions, and its evaluation is necessary for an understanding of any and all catalytic processes. We have evaluated the transition state binding energies obtained from interactions between low molecular weight metal ion complexes or high molecular weight protein catalysts and the phosphate group of bound substrate. Work on catalysis by small molecules is exemplified by studies on the mechanism of action of Zn2(1)(H2O). A binding energy of Delta G(S)(#) = -9.6 kcal/mol was determined for Zn2(1)(H2O)-catalyzed cleavage of the RNA analogue HpPNP. The pH-rate profile for this cleavage reaction showed that there is optimal catalytic activity at high pH, where the catalyst is in the basic form [Zn2(1)(HO-)]. However, it was also shown that the active form of the catalyst is Zn2(1)(H2O) and that this recognizes the C2-oxygen-ionized substrate in the cleavage reaction. The active catalyst Zn2(1)(H2O) shows a high affinity for oxyphosphorane transition state dianions and a stable methyl phosphate transition state analogue, compared with the affinity for phosphate monoanion substrates. The transition state binding energies, Delta G(S)(#), for cleavage of HpPNP catalyzed by a variety of Zn2+ and Eu3+ metal ion complexes reflect the increase in the catalytic activity with increasing total positive charge at the catalyst. These values of Delta G(S)(#) are affected by interactions between the metal ion and its ligands, but these effects are small in comparison with Delta G(S)(#) observed for catalysis

  7. High-energy atomic physics

    CERN Document Server

    Drukarev, Evgeny G

    2016-01-01

    This self-contained text introduces readers to the field of high-energy atomic physics - a new regime of photon-atom interactions in which the photon energies significantly exceed the atomic or molecular binding energies, and which opened up with the recent advent of new synchrotron sources. From a theoretical point of view, a small-parameter characteristic of the bound system emerged, making it possible to perform analytic perturbative calculations that can in turn serve as benchmarks for more powerful numerical computations. The first part of the book introduces readers to the foundations of this new regime and its theoretical treatment. In particular, the validity of the small-parameter perturbation expansion and of the lowest-order approximation is critically reviewed. The following chapters then apply these insights to various atomic processes, such as photoionization as a many-body problem, dominant mechanisms for the production of ions at higher energies, Compton scattering and ionization accompanied b...

  8. Influence of binding energies of electrons on nuclear mass predictions

    Science.gov (United States)

    Tang, Jing; Niu, Zhong-Ming; Guo, Jian-You

    2016-07-01

    Nuclear mass contains a wealth of nuclear structure information, and has been widely employed to extract the nuclear effective interactions. The known nuclear mass is usually extracted from the experimental atomic mass by subtracting the masses of electrons and adding the binding energy of electrons in the atom. However, the binding energies of electrons are sometimes neglected in extracting the known nuclear masses. The influence of binding energies of electrons on nuclear mass predictions are carefully investigated in this work. If the binding energies of electrons are directly subtracted from the theoretical mass predictions, the rms deviations of nuclear mass predictions with respect to the known data are increased by about 200 keV for nuclei with Z, N ⩾ 8. Furthermore, by using the Coulomb energies between protons to absorb the binding energies of electrons, their influence on the rms deviations is significantly reduced to only about 10 keV for nuclei with Z, N ⩾ 8. However, the binding energies of electrons are still important for the heavy nuclei, about 150 keV for nuclei around Z = 100 and up to about 500 keV for nuclei around Z = 120. Therefore, it is necessary to consider the binding energies of electrons to reliably predict the masses of heavy nuclei at an accuracy of hundreds of keV. Supported by National Natural Science Foundation of China (11205004)

  9. Highly selective ligand binding by Methylophilus methylotrophus cytochrome c''.

    Science.gov (United States)

    Quintas, Pedro O; Catarino, Teresa; Todorovic, Smilja; Turner, David L

    2011-06-28

    Cytochrome c'' (cyt c'') from Methylophilus methylotrophus is unusual insofar as the heme has two axial histidine ligands in the oxidized form but one is detached when the protein is reduced. Despite cyt c'' having an axial site available for binding small ligands, we show here that only NO binds readily to the ferrous cyt c''. Binding of CO, as well as CN(-), on the other hand requires considerable structural reorganization, or reduction of the disulfide bridge close to the heme. Standard free energies for the binding of NO and CO reveal high selectivity of the ferrous cyt c'' for NO, indicating its putative physiological role. In this work, we characterize in detail the kinetics of NO binding and the structural features of the Fe(2+)-NO adduct by stopped-flow and resonance Raman spectroscopy, respectively.

  10. Atomic Mass and Nuclear Binding Energy for F-35 (Fluorine)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume A `Nuclei with Z = 1 - 54' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms'. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope F-35 (Fluorine, atomic number Z = 9, mass number A = 35).

  11. Binding energy of donors in symmetric triangular quantum wells

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ji-ye; LIANG Xi-xia

    2005-01-01

    Hydrogen-like donor impurity states in symmetric triangular quantum wells are investigated by using a variational method.Both the effects of the variable effective mass of electrons and the spatially dependent dielectric constant are considered in the calculation.The numerical results show that the binding energy depends on not only the effective mass and dielectric constant but also the spatial distribution of electron probability density.The binding energies of donor states get the maximums at the well-center.The results are also compared with those obtained in parabolic and square wells.It is seen that the triangular well support the highest binding energies for donor states.

  12. Predicting accurate absolute binding energies in aqueous solution

    DEFF Research Database (Denmark)

    Jensen, Jan Halborg

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

  13. Energy at high altitude.

    Science.gov (United States)

    Hill, N E; Stacey, M J; Woods, D R

    2011-03-01

    For the military doctor, an understanding of the metabolic effects of high altitude (HA) exposure is highly relevant. This review examines the acute metabolic challenge and subsequent changes in nutritional homeostasis that occur when troops deploy rapidly to HA. Key factors that impact on metabolism include the hypoxic-hypobaric environment, physical exercise and diet. Expected metabolic changes include augmentation of basal metabolic rate (BMR), decreased availability of oxygen in peripheral metabolic tissues, reduction in VO2 max, increased glucose dependency and lactate accumulation during exercise. The metabolic demands of exercise at HA are crucial. Equivalent activity requires greater effort and more energy than it does at sea level. Soldiers working at HA show high energy expenditure and this may exceed energy intake significantly. Energy intake at HA is affected adversely by reduced availability, reduced appetite and changes in endocrine parameters. Energy imbalance and loss of body water result in weight loss, which is extremely common at HA. Loss of fat predominates over loss of fat-free mass. This state resembles starvation and the preferential primary fuel source shifts from carbohydrate towards fat, reducing performance efficiency. However, these adverse effects can be mitigated by increasing energy intake in association with a high carbohydrate ration. Commanders must ensure that individuals are motivated, educated, strongly encouraged and empowered to meet their energy needs in order to maximise mission-effectiveness.

  14. Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

    KAUST Repository

    Evoli, Stefania

    2016-11-10

    Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.

  15. High-energy detector

    Science.gov (United States)

    Bolotnikov, Aleksey E [South Setauket, NY; Camarda, Giuseppe [Farmingville, NY; Cui, Yonggang [Upton, NY; James, Ralph B [Ridge, NY

    2011-11-22

    The preferred embodiments are directed to a high-energy detector that is electrically shielded using an anode, a cathode, and a conducting shield to substantially reduce or eliminate electrically unshielded area. The anode and the cathode are disposed at opposite ends of the detector and the conducting shield substantially surrounds at least a portion of the longitudinal surface of the detector. The conducting shield extends longitudinally to the anode end of the detector and substantially surrounds at least a portion of the detector. Signals read from one or more of the anode, cathode, and conducting shield can be used to determine the number of electrons that are liberated as a result of high-energy particles impinge on the detector. A correction technique can be implemented to correct for liberated electron that become trapped to improve the energy resolution of the high-energy detectors disclosed herein.

  16. Relativistic calculation of the triton binding energy and its implications

    CERN Document Server

    Stadler, A; Stadler, Alfred; Gross, Franz

    1996-01-01

    First results for the triton binding energy obtained from the relativistic spectator or Gross equation are reported. The Dirac structure of the nucleons is taken into account. Numerical results are presented for a family of realistic OBE models with off-shell scalar couplings. It is shown that these off-shell couplings improve both the fits to the two-body data and the predictions for the binding energy.

  17. High energy beam lines

    Science.gov (United States)

    Marchetto, M.; Laxdal, R. E.

    2014-01-01

    The ISAC post accelerator comprises an RFQ, DTL and SC-linac. The high energy beam lines connect the linear accelerators as well as deliver the accelerated beams to two different experimental areas. The medium energy beam transport (MEBT) line connects the RFQ to the DTL. The high energy beam transport (HEBT) line connects the DTL to the ISAC-I experimental stations (DRAGON, TUDA-I, GPS). The DTL to superconducting beam (DSB) transport line connects the ISAC-I and ISAC-II linacs. The superconducting energy beam transport (SEBT) line connects the SC linac to the ISAC-II experimental station (TUDA-II, HERACLES, TIGRESS, EMMA and GPS). All these lines have the function of transporting and matching the beams to the downstream sections by manipulating the transverse and longitudinal phase space. They also contain diagnostic devices to measure the beam properties.

  18. High-Energy Physics.

    Science.gov (United States)

    Creutz, Michael

    1983-01-01

    Experimentalists in particle physics have long regarded computers as essential components of their apparatus. Theorists are now finding that significant advances in some areas can be accomplished only in partnership with a machine. Needs of experimentalists, interests of theorists, and specialized computers for high-energy experiments are…

  19. High energy battery. Hochenergiebatterie

    Energy Technology Data Exchange (ETDEWEB)

    Boehm, H.; Beyermann, G.; Bulling, M.

    1992-03-26

    In a high energy battery with a large number of individual cells in a housing with a cooling medium flowing through it, it is proposed that the cooling medium should be guided so that it only affects one or both sides of the cells thermally.

  20. Atomic Mass and Nuclear Binding Energy for Po-269 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-269 (Polonium, atomic number Z = 84, mass number A = 269).

  1. Atomic Mass and Nuclear Binding Energy for Po-278 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-278 (Polonium, atomic number Z = 84, mass number A = 278).

  2. Atomic Mass and Nuclear Binding Energy for Po-282 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-282 (Polonium, atomic number Z = 84, mass number A = 282).

  3. Atomic Mass and Nuclear Binding Energy for Po-271 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-271 (Polonium, atomic number Z = 84, mass number A = 271).

  4. Atomic Mass and Nuclear Binding Energy for Po-283 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-283 (Polonium, atomic number Z = 84, mass number A = 283).

  5. Atomic Mass and Nuclear Binding Energy for Po-281 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-281 (Polonium, atomic number Z = 84, mass number A = 281).

  6. Atomic Mass and Nuclear Binding Energy for Po-284 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-284 (Polonium, atomic number Z = 84, mass number A = 284).

  7. Atomic Mass and Nuclear Binding Energy for Po-280 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-280 (Polonium, atomic number Z = 84, mass number A = 280).

  8. Atomic Mass and Nuclear Binding Energy for Po-272 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-272 (Polonium, atomic number Z = 84, mass number A = 272).

  9. Atomic Mass and Nuclear Binding Energy for Po-276 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-276 (Polonium, atomic number Z = 84, mass number A = 276).

  10. Atomic Mass and Nuclear Binding Energy for Po-277 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-277 (Polonium, atomic number Z = 84, mass number A = 277).

  11. Atomic Mass and Nuclear Binding Energy for Po-275 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-275 (Polonium, atomic number Z = 84, mass number A = 275).

  12. Atomic Mass and Nuclear Binding Energy for Po-273 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-273 (Polonium, atomic number Z = 84, mass number A = 273).

  13. Atomic Mass and Nuclear Binding Energy for Po-274 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-274 (Polonium, atomic number Z = 84, mass number A = 274).

  14. Atomic Mass and Nuclear Binding Energy for Po-270 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-270 (Polonium, atomic number Z = 84, mass number A = 270).

  15. Atomic Mass and Nuclear Binding Energy for Po-279 (Polonium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Po-279 (Polonium, atomic number Z = 84, mass number A = 279).

  16. Atomic Mass and Nuclear Binding Energy for Ra-226 (Radium)

    Science.gov (United States)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of the Supplement containing the complete sets of data of Subvolume B `Nuclei with Z = 55 - 100' of Volume 22 `Nuclear Binding Energies and Atomic Masses' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms', and additionally including data for nuclei with Z = 101 - 130. It provides atomic mass, mass excess, nuclear binding energy, nucleon separation energies, Q-values, and nucleon residual interaction parameters for atomic nuclei of the isotope Ra-226 (Radium, atomic number Z = 88, mass number A = 226).

  17. Binding energies and modelling of nuclei in semiclassical simulations

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Garcia, M. Angeles [Departamento de Fisica Fundamental and Instituto Universitario de Fisica Fundamental y Matematicas, IUFFyM, Universidad de Salamanca, Plaza de la Merced s/n 37008 Salamanca (Spain)], E-mail: mperezga@usal.es; Tsushima, K. [Departamento de Fisica Fundamental and Instituto Universitario de Fisica Fundamental y Matematicas, IUFFyM, Universidad de Salamanca, Plaza de la Merced s/n 37008 Salamanca (Spain)], E-mail: tsushima@usal.es; Valcarce, A. [Departamento de Fisica Fundamental and Instituto Universitario de Fisica Fundamental y Matematicas, IUFFyM, Universidad de Salamanca, Plaza de la Merced s/n 37008 Salamanca (Spain)], E-mail: valcarce@usal.es

    2008-03-06

    We study the binding energies of spin-isospin saturated nuclei with nucleon number 8{<=}A{<=}100 in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of (i) nucleon kinetic energy, (ii) a nucleon-nucleon interaction potential, and (iii) an effective Pauli potential which depends on density. The basic ingredients of the nucleon-nucleon potential are a short-range repulsion, and a medium-range attraction. Our results demonstrate that one can always expect to obtain the empirical binding energies for a set of nuclei by introducing a proper density dependent Pauli potential in terms of a single variable, the nucleon number, A. The present work shows that in the suggested procedure there is a delicate counterbalance of kinetic and potential energetic contributions allowing a good reproduction of the experimental nuclear binding energies. This type of calculations may be of interest in further reproduction of other properties of nuclei such as radii and also exotic nuclei.

  18. Accurate nuclear radii and binding energies from a chiral interaction

    CERN Document Server

    Ekstrom, A; Wendt, K A; Hagen, G; Papenbrock, T; Carlsson, B D; Forssen, C; Hjorth-Jensen, M; Navratil, P; Nazarewicz, W

    2015-01-01

    The accurate reproduction of nuclear radii and binding energies is a long-standing challenge in nuclear theory. To address this problem two-nucleon and three-nucleon forces from chiral effective field theory are optimized simultaneously to low-energy nucleon-nucleon scattering data, as well as binding energies and radii of few-nucleon systems and selected isotopes of carbon and oxygen. Coupled-cluster calculations based on this interaction, named NNLOsat, yield accurate binding energies and radii of nuclei up to 40Ca, and are consistent with the empirical saturation point of symmetric nuclear matter. In addition, the low-lying collective 3- states in 16O and 40Ca are described accurately, while spectra for selected p- and sd-shell nuclei are in reasonable agreement with experiment.

  19. Theoretical High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Christ, Norman H.; Weinberg, Erick J.

    2014-07-14

    we provide reports from each of the six faculty supported by the Department of Energy High Energy Physics Theory grant at Columbia University. Each is followed by a bibliography of the references cited. A complete list of all of the publications in the 12/1/2010-04/30/2014 period resulting from research supported by this grant is provided in the following section. The final section lists the Ph.D. dissertations based on research supported by the grant that were submitted during this period.

  20. Predicting accurate absolute binding energies in aqueous solution

    DEFF Research Database (Denmark)

    Jensen, Jan Halborg

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal...... mol(-1) errors at 298 K: three-body dispersion effects, molecular symmetry, anharmonicity, spurious imaginary frequencies, insufficient conformational sampling, wrong or changing ionization states, errors in the solvation free energy of ions, and explicit solvent (and ion) effects that are not well......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

  1. High Energy Particle Accelerators

    CERN Multimedia

    Audio Productions, Inc, New York

    1960-01-01

    Film about the different particle accelerators in the US. Nuclear research in the US has developed into a broad and well-balanced program.Tour of accelerator installations, accelerator development work now in progress and a number of typical experiments with high energy particles. Brookhaven, Cosmotron. Univ. Calif. Berkeley, Bevatron. Anti-proton experiment. Negative k meson experiment. Bubble chambers. A section on an electron accelerator. Projection of new accelerators. Princeton/Penn. build proton synchrotron. Argonne National Lab. Brookhaven, PS construction. Cambridge Electron Accelerator; Harvard/MIT. SLAC studying a linear accelerator. Other research at Madison, Wisconsin, Fixed Field Alternate Gradient Focusing. (FFAG) Oakridge, Tenn., cyclotron. Two-beam machine. Comments : Interesting overview of high energy particle accelerators installations in the US in these early years. .

  2. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A

    Directory of Open Access Journals (Sweden)

    Manuela Maurer

    2016-04-01

    Full Text Available The periplasmic oligopeptide binding protein A (OppA represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK, but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.

  3. Relative Binding Free Energy Calculations Applied to Protein Homology Models.

    Science.gov (United States)

    Cappel, Daniel; Hall, Michelle Lynn; Lenselink, Eelke B; Beuming, Thijs; Qi, Jun; Bradner, James; Sherman, Woody

    2016-12-27

    A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein-ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free energy predictions, due to the rigorous statistical framework of the methodology, correct representation of the energetics, and thorough treatment of the important degrees of freedom in the system (including explicit waters). Recent advances in sampling methods and force fields coupled with vast increases in computational resources have made FEP a viable technology to drive hit-to-lead and lead optimization, allowing for more efficient cycles of medicinal chemistry and the possibility to explore much larger chemical spaces. However, previous FEP applications have focused on systems with high-resolution crystal structures of the target as starting points-something that is not always available in drug discovery projects. As such, the ability to apply FEP on homology models would greatly expand the domain of applicability of FEP in drug discovery. In this work we apply a particular implementation of FEP, called FEP+, on congeneric ligand series binding to four diverse targets: a kinase (Tyk2), an epigenetic bromodomain (BRD4), a transmembrane GPCR (A2A), and a protein-protein interaction interface (BCL-2 family protein MCL-1). We apply FEP+ using both crystal structures and homology models as starting points and find that the performance using homology models is generally on a par with the results when using crystal structures. The robustness of the calculations to structural variations in the input models can likely be attributed to the conformational sampling in the molecular dynamics simulations, which allows the modeled receptor to adapt to the "real" conformation for each ligand in the series. This work exemplifies the advantages of using all-atom simulation methods with

  4. Binding Energy of Excitons in a Quantum Ring

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2008-01-01

    The binding energy of excitons confined to a quantum ring under the influence of perpendicular homogeneous magnetic field is calculated as a function of the ring radius. Calculations are made by using the method of exact diagonalization within the effective-mass approximation. The feature of binding energy of the ground state as a function of the ring radius for several values of the magnetic field has been revealed. The interesting feature of our study is that, in a quantum ring, the geometric structure of excitons may reveal transition.

  5. Nature of the high-binding-energy dip in the low-temperature photoemission spectra of Bi sub 2 Sr sub 2 CaCu sub 2 O sub 8+. delta

    Energy Technology Data Exchange (ETDEWEB)

    Dessau, D.S.; Shen, Z.; Wells, B.O.; King, D.M.; Spicer, W.E. (Stanford Electronics Laboratory, Stanford University, Stanford, California 94305 (United States)); Arko, A.J. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)); Lombardo, L.W.; Mitzi, D.B.; Kapitulnik, A. (Department of Applied Physics, Stanford University, Stanford, California 94305 (United States))

    1992-03-01

    At the transition to superconductivity, an anomalous high-binding-energy ({approx}{minus}90 meV) dip appears in the low-temperature photoemission spectra taken along the {Gamma}-{ital {bar M}} high-symmetry direction of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}}. This paper details experiments which further characterize the energy and {bold k}-space dependence of this dip structure. The dip occurs over a wide portion of the {Gamma}-{ital {bar M}} zone diagonal (110), yet shows minimal energy dispersion. In the spectra taken along the {Gamma}-{ital X} zone edge (100), the dip is very weak or not present. We show that these results imply that the dip is not an artifact dependent on the experiment or special features of the band structure and therefore is an intrinsic feature of the superconducting state of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}}. The behavior of the normal-state bands along {Gamma}-{ital {bar M}} in relation to the local-density-approximation prediction of a Bi-O-based electron pocket'' is also discussed, with our data explained most naturally if the Bi-O band remains above the Fermi level for all {bold k}.

  6. High energy cosmic rays

    CERN Document Server

    Stanev, Todor

    2010-01-01

    Offers an accessible text and reference (a cosmic-ray manual) for graduate students entering the field and high-energy astrophysicists will find this an accessible cosmic-ray manual Easy to read for the general astronomer, the first part describes the standard model of cosmic rays based on our understanding of modern particle physics. Presents the acceleration scenario in some detail in supernovae explosions as well as in the passage of cosmic rays through the Galaxy. Compares experimental data in the atmosphere as well as underground are compared with theoretical models

  7. High energy electron cooling

    Energy Technology Data Exchange (ETDEWEB)

    Parkhomchuk, V. [Budker Institute of Nuclear Physics, Novosibirsk (Russian Federation)

    1997-09-01

    High energy electron cooling requires a very cold electron beam. The questions of using electron cooling with and without a magnetic field are presented for discussion at this workshop. The electron cooling method was suggested by G. Budker in the middle sixties. The original idea of the electron cooling was published in 1966. The design activities for the NAP-M project was started in November 1971 and the first run using a proton beam occurred in September 1973. The first experiment with both electron and proton beams was started in May 1974. In this experiment good result was achieved very close to theoretical prediction for a usual two component plasma heat exchange.

  8. Shielding high energy accelerators

    CERN Document Server

    Stevenson, Graham Roger

    2001-01-01

    After introducing the subject of shielding high energy accelerators, point source, line-of-sight models, and in particular the Moyer model. are discussed. Their use in the shielding of proton and electron accelerators is demonstrated and their limitations noted. especially in relation to shielding in the forward direction provided by large, flat walls. The limitations of reducing problems to those using it cylindrical geometry description are stressed. Finally the use of different estimators for predicting dose is discussed. It is suggested that dose calculated from track-length estimators will generally give the most satisfactory estimate. (9 refs).

  9. External electric field effect on exciton binding energy in InGaAsP/InP cylindrical quantum wires

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hailong, E-mail: hlwang@mail.qfnu.edu.cn [College of Physics and Engineering, Qufu Normal University, Qufu 273165 (China); Wang, Wenjuan [College of Physics and Engineering, Qufu Normal University, Qufu 273165 (China); Gong, Qian; Wang, Shumin [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)

    2016-12-15

    Exciton binding energies in InGaAsP/InP cylindrical quantum wires are calculated through variational method under the framework of effective-mass envelope-function approximation. It is shown that the variation of exciton binding energy is highly dependent on radius of the wire, material composition and external electric field. Exciton binding energy is a non-monotonic function of wire radius. It increases until it reaches a maximum, and then decreases as the wire radius decreases. With the increase of In composition, the wire radius need increase to reach the maximum value of exciton binding energy. It is also found that the external electric field has little effect on exciton binding energy. However, the excitonic effect will be destroyed when external electric field is large enough. In addition, the Stark shift of exciton binding energy is also calculated.

  10. Binding energy and fine structure of the He- ion

    Institute of Scientific and Technical Information of China (English)

    ZHUO; Lin; ZHU; Jing-jing; GOU; Bing-cong

    2007-01-01

    The variational method using a multiconfiguration wavefunction is carried out on the core-excited state 1s2s2p 4P0 for helium negative ion, including mass polarization and relativistic corrections. Binding energy and fine structure are reported. The results are compared with other theoretical and experimental date in the literature.

  11. Core level photoemission of rotaxanes : A summary on binding energies

    NARCIS (Netherlands)

    Mendoza, S. M.; Berna, J.; Perez, E. M.; Kay, E. R.; Mateo-Alonso, A.; De Nadai, C.; Zhang, S.; Baggerman, J.; Wiering, P. G.; Leigh, D. A.; Prato, M.; Brouwer, A.M.; Rudolf, P.; Nadaï, C. De

    2008-01-01

    Several rotaxanes were studied by XPS in the form of thin films or monolayers on gold substrates. Here we report a database of photoemission spectra of the C 1s, N 1s and F 1s core levels. Binding energy ranges are summarized, classifying the core levels according to the chemical groups that form pa

  12. Core level photoemission of rotaxanes: A summary on binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Mendoza, S.M. [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); Berna, J.; Perez, E.M.; Kay, E.R. [School of Chemistry, University of Edinburgh, King' s Buildings, West Mains Road, Edinburgh EH9 3JJ (United Kingdom); Mateo-Alonso, A. [Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste (Italy); De Nadai, C. [Laboratoire Interdisciplinaire de Spectroscopie Electronique, Facultes Universitaires Notre Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur (Belgium); Zhang, S. [School of Chemistry, University of Edinburgh, King' s Buildings, West Mains Road, Edinburgh EH9 3JJ (United Kingdom); Baggerman, J.; Wiering, P.G. [Van' t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 129, NL-1018 WS Amsterdam (Netherlands); Leigh, D.A. [School of Chemistry, University of Edinburgh, King' s Buildings, West Mains Road, Edinburgh EH9 3JJ (United Kingdom); Prato, M. [Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste (Italy); Brouwer, A.M. [Van' t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 129, NL-1018 WS Amsterdam (Netherlands); Rudolf, P. [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)], E-mail: P.Rudolf@rug.nl

    2008-09-15

    Several rotaxanes were studied by XPS in the form of thin films or monolayers on gold substrates. Here we report a database of photoemission spectra of the C 1s, N 1s and F 1s core levels. Binding energy ranges are summarized, classifying the core levels according to the chemical groups that form part of the rotaxanes.

  13. Mass renormalization and binding energies in quantum field theory

    Science.gov (United States)

    Lv, Q. Z.; Stefanovich, E.; Su, Q.; Grobe, R.

    2017-10-01

    We compare the predictions of two methods of determining the amount of binding energy between two distinguishable fermions that interact with each other through force-intermediating bosons. Both measures try to quantify this binding energy by the downward shift of the fully interacting two-fermion ground state energy relative to the sum of the corresponding two single-particle ground state energies. The first method computes this energy difference directly from the standard quantum field theoretical Hamiltonian. The second method uses the mass renormalized form of this Hamiltonian. In order to have a concrete example for this comparison, we employ a simple Yukawa-like model system in one spatial dimension. We find that both approaches lead to identical predictions in the second and fourth order perturbation of the coupling constant, and they remain remarkably close even in the strong coupling domain where perturbation theory diverges. This illustrates that there are field theoretical systems for which rather accurate binding energies can be obtained even without the mass renormalization procedure.

  14. Alternate Energy Sources for Thermalplastic Binding Agent Consolidation

    Energy Technology Data Exchange (ETDEWEB)

    Frame, B.J.

    1999-01-01

    A study was conducted to investigate microwave and electron beam technologies as alternate energy sources to consolidate fiber coated with a thermoplastic binding agent into preforms for composite molding applications. Bench experiments showed that both microwave and electron beam energy can produce heat sufficient to melt and consolidate a thermoplastic binding agent applied to fiberglass mat, and several two- and three-dimensional fiberglass preforms were produced with each method. In both cases, it is postulated that the heating was accomplished by the effective interaction of the microwave or electron beam energy with the combination of the mat preform and the tooling used to shape the preform. Both methods contrast with conventional thermal energy applied via infrared heaters or from a heated tool in which the heat to melt the thermoplastic binding agent must diffuse over time from the outer surface of the preform toward its center under a thermal gradient. For these reasons, the microwave and electron beam energy techniques have the potential to rapidly consolidate thick fiber preforms more efficiently than the thermal process. With further development, both technologies have the potential to make preform production more cost effective by decreasing cycle time in the preform tool, reducing energy costs, and by enabling the use of less expensive tooling materials. Descriptions of the microwave and electron beam consolidation experiments and a summary of the results are presented in this report.

  15. CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application.

    Science.gov (United States)

    Jo, Sunhwan; Jiang, Wei; Lee, Hui Sun; Roux, Benoît; Im, Wonpil

    2013-01-28

    Advanced free energy perturbation molecular dynamics (FEP/MD) simulation methods are available to accurately calculate absolute binding free energies of protein-ligand complexes. However, these methods rely on several sophisticated command scripts implementing various biasing energy restraints to enhance the convergence of the FEP/MD calculations, which must all be handled properly to yield correct results. Here, we present a user-friendly Web interface, CHARMM-GUI Ligand Binder ( http://www.charmm-gui.org/input/gbinding ), to provide standardized CHARMM input files for calculations of absolute binding free energies using the FEP/MD simulations. A number of features are implemented to conveniently set up the FEP/MD simulations in highly customizable manners, thereby permitting an accelerated throughput of this important class of computations while decreasing the possibility of human errors. The interface and a series of input files generated by the interface are tested with illustrative calculations of absolute binding free energies of three nonpolar aromatic ligands to the L99A mutant of T4 lysozyme and three FK506-related ligands to FKBP12. Statistical errors within individual calculations are found to be small (~1 kcal/mol), and the calculated binding free energies generally agree well with the experimental measurements and the previous computational studies (within ~2 kcal/mol). Therefore, CHARMM-GUI Ligand Binder provides a convenient and reliable way to set up the ligand binding free energy calculations and can be applicable to pharmaceutically important protein-ligand systems.

  16. Core level binding energies of functionalized and defective graphene.

    Science.gov (United States)

    Susi, Toma; Kaukonen, Markus; Havu, Paula; Ljungberg, Mathias P; Ayala, Paola; Kauppinen, Esko I

    2014-01-01

    X-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology. XPS is particularly useful for characterizing nanostructures such as carbon nanomaterials due to their reduced dimensionality. In order to assign the measured binding energies to specific bonding environments, reference energy values need to be known. Experimental measurements of the core level signals of the elements present in novel materials such as graphene have often been compared to values measured for molecules, or calculated for finite clusters. Here we have calculated core level binding energies for variously functionalized or defected graphene by delta Kohn-Sham total energy differences in the real-space grid-based projector-augmented wave density functional theory code (GPAW). To accurately model extended systems, we applied periodic boundary conditions in large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane-like hydrogenation, and epoxide, hydroxide and carboxylic functional groups. In all cases, we considered binding energy contributions arising from carbon atoms up to the third nearest neighbor from the functional group, and plotted C 1s line shapes by using experimentally realistic broadenings. Furthermore, we simulated the simplest atomic defects, namely single and double vacancies and the Stone-Thrower-Wales defect. Finally, we studied modifications of a reactive single vacancy with O and H functionalities, and compared the calculated values to data found in the literature.

  17. High energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Kernan, A.; Shen, B.C.; Ma, E.

    1997-07-01

    This proposal is for the continuation of the High Energy Physics program at the University of California at Riverside. In hadron collider physics the authors will complete their transition from experiment UA1 at CERN to the DZERO experiment at Fermilab. On experiment UA1 their effort will concentrate on data analysis at Riverside. At Fermilab they will coordinate the high voltage system for all detector elements. They will also carry out hardware/software development for the D0 muon detector. The TPC/Two-Gamma experiment has completed its present phase of data-taking after accumulating 160 pb{sup {minus}}1 of luminosity. The UC Riverside group will continue data and physics analysis and make minor hardware improvement for the high luminosity run. The UC Riverside group is participating in design and implementation of the data acquisition system for the OPAL experiment at LEP. Mechanical and electronics construction of the OPAL hadron calorimeter strip readout system is proceeding on schedule. Data analysis and Monte Carlo detector simulation efforts are proceeding in preparation for the first physics run when IEP operation comenses in fall 1989.

  18. High energy astrophysical techniques

    CERN Document Server

    Poggiani, Rosa

    2017-01-01

    This textbook presents ultraviolet and X-ray astronomy, gamma-ray astronomy, cosmic ray astronomy, neutrino astronomy, and gravitational wave astronomy as distinct research areas, focusing on the astrophysics targets and the requirements with respect to instrumentation and observation methods. The purpose of the book is to bridge the gap between the reference books and the specialized literature. For each type of astronomy, the discussion proceeds from the orders of magnitude for observable quantities. The physical principles of photon and particle detectors are then addressed, and the specific telescopes and combinations of detectors, presented. Finally the instruments and their limits are discussed with a view to assisting readers in the planning and execution of observations. Astronomical observations with high-energy photons and particles represent the newest additions to multimessenger astronomy and this book will be of value to all with an interest in the field.

  19. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species

    Science.gov (United States)

    Penteado, E. M.; Walsh, C.; Cuppen, H. M.

    2017-07-01

    Advanced telescopes, such as ALMA and the James Webb Space Telescope, are likely to show that the chemical universe may be even more complex than currently observed, requiring astrochemical modelers to improve their models to account for the impact of new data. However, essential input information for gas-grain models, such as binding energies of molecules to the surface, have been derived experimentally only for a handful of species, leaving hundreds of species with highly uncertain estimates. We present in this paper a systematic study of the effect of uncertainties in the binding energies on an astrochemical two-phase model of a dark molecular cloud, using the rate equations approach. A list of recommended binding energy values based on a literature search of published data is presented. Thousands of simulations of dark cloud models were run, and in each simulation a value for the binding energy of hundreds of species was randomly chosen from a normal distribution. Our results show that the binding energy of H2 is critical for the surface chemistry. For high binding energies, H2 freezes out on the grain forming an H2 ice. This is not physically realistic, and we suggest a change in the rate equations. The abundance ranges found are in reasonable agreement with astronomical ice observations. Pearson correlation coefficients revealed that the binding energy of HCO, HNO, CH2, and C correlate most strongly with the abundance of dominant ice species. Finally, the formation route of complex organic molecules was found to be sensitive to the branching ratios of H2CO hydrogenation.

  20. Binding energies of nucleobase complexes: Relevance to homology recognition of DNA

    Science.gov (United States)

    León, Sergio Cruz; Prentiss, Mara; Fyta, Maria

    2016-06-01

    The binding energies of complexes of DNA nucleobase pairs are evaluated using quantum mechanical calculations at the level of dispersion corrected density functional theory. We begin with Watson-Crick base pairs of singlets, duplets, and triplets and calculate their binding energies. At a second step, mismatches are incorporated into the Watson-Crick complexes in order to evaluate the variation in the binding energy with respect to the canonical Watson-Crick pairs. A linear variation of this binding energy with the degree of mismatching is observed. The binding energies for the duplets and triplets containing mismatches are further compared to the energies of the respective singlets in order to assess the degree of collectivity in these complexes. This study also suggests that mismatches do not considerably affect the energetics of canonical base pairs. Our work is highly relevant to the recognition process in DNA promoted through the RecA protein and suggests a clear distinction between recognition in singlets, and recognition in duplets or triplets. Our work assesses the importance of collectivity in the homology recognition of DNA.

  1. High Energy Density Capacitors Project

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA?s future space science missions cannot be realized without the state of the art energy storage devices which require high energy density, high reliability, and...

  2. FSU High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Prosper, Harrison B. [Florida State Univ., Tallahassee, FL (United States); Adams, Todd [Florida State Univ., Tallahassee, FL (United States); Askew, Andrew [Florida State Univ., Tallahassee, FL (United States); Berg, Bernd [Florida State Univ., Tallahassee, FL (United States); Blessing, Susan K. [Florida State Univ., Tallahassee, FL (United States); Okui, Takemichi [Florida State Univ., Tallahassee, FL (United States); Owens, Joseph F. [Florida State Univ., Tallahassee, FL (United States); Reina, Laura [Florida State Univ., Tallahassee, FL (United States); Wahl, Horst D. [Florida State Univ., Tallahassee, FL (United States)

    2014-12-01

    The High Energy Physics group at Florida State University (FSU), which was established in 1958, is engaged in the study of the fundamental constituents of matter and the laws by which they interact. The group comprises theoretical and experimental physicists, who sometimes collaborate on projects of mutual interest. The report highlights the main recent achievements of the group. Significant, recent, achievements of the group’s theoretical physicists include progress in making precise predictions in the theory of the Higgs boson and its associated processes, and in the theoretical understanding of mathematical quantities called parton distribution functions that are related to the structure of composite particles such as the proton. These functions are needed to compare data from particle collisions, such as the proton-proton collisions at the CERN Large Hadron Collider (LHC), with theoretical predictions. The report also describes the progress in providing analogous functions for heavy nuclei, which find application in neutrino physics. The report highlights progress in understanding quantum field theory on a lattice of points in space and time (an area of study called lattice field theory), the progress in constructing several theories of potential new physics that can be tested at the LHC, and interesting new ideas in the theory of the inflationary expansion of the very early universe. The focus of the experimental physicists is the Compact Muon Solenoid (CMS) experiment at CERN. The report, however, also includes results from the D0 experiment at Fermilab to which the group made numerous contributions over a period of many years. The experimental group is particularly interested in looking for new physics at the LHC that may provide the necessary insight to extend the standard model (SM) of particle physics. Indeed, the search for new physics is the primary task of contemporary particle physics, one motivated by the need to explain certain facts, such as the

  3. Bose polaron problem: Effect of mass imbalance on binding energy

    Science.gov (United States)

    Ardila, L. A. Peña; Giorgini, S.

    2016-12-01

    By means of quantum Monte Carlo methods we calculate the binding energy of an impurity immersed in a Bose-Einstein condensate at T =0 . The focus is on the attractive branch of the Bose polaron and on the role played by the mass imbalance between the impurity and the surrounding particles. For an impurity resonantly coupled to the bath, we investigate the dependence of the binding energy on the mass ratio and on the interaction strength within the medium. In particular, we determine the equation of state in the case of a static (infinite mass) impurity, where three-body correlations are irrelevant and the result is expected to be a universal function of the gas parameter. For the mass ratio corresponding to 40K impurities in a gas of 87Rb atoms, we provide an explicit comparison with the experimental findings of a recent study carried out at JILA.

  4. Impurity binding energy for -doped quantum well structures

    Indian Academy of Sciences (India)

    V Tulupenko; C A Duque; R Demediuk; O Fomina; V Akimov; V Belykh; T Dmitrichenko; V Poroshin

    2014-10-01

    The binding energy of an impurity delta layer situated either in the centre or at the edge of a quantum well (QW) is theoretically considered for the example of -type Si0.8Ge0.2/Si/Si0.8Ge0.2 QW doped with phosphorus. Calculations are made for the case of not so big impurity concentrations, when impurity bands are not yet formed and it is still possible to treat impurity as isolated ones. It is shown on the base of self-consistent solution of Schrödinger, Poisson and electro-neutrality equations that impurity binding energy is dependent on the degree of impurity ionization and the most noticeably for the case of edge-doped QWs.

  5. Nuclear binding energy using semi empirical mass formula

    Science.gov (United States)

    Ankita, Suthar, B.

    2016-05-01

    In the present communication, semi empirical mass formula using the liquid drop model has been presented. Nuclear binding energies are calculated using semi empirical mass formula with various constants given by different researchers. We also compare these calculated values with experimental data and comparative study for finding suitable constants is added using the error plot. The study is extended to find the more suitable constant to reduce the error.

  6. Binding energy of the $X(3872)$ at unphysical pion masses

    CERN Document Server

    Baru, V; Filin, A A; Gegelia, J; Nefediev, A V

    2015-01-01

    Chiral extrapolation of the $X(3872)$ binding energy is investigated using the modified Weinberg formulation of chiral effective field theory for the $D \\bar{D}^*$ scattering. Given its explicit renormalisability, this approach is particularly useful to explore the interplay of the long- and short-range $D \\bar{D}^*$ forces in the $X(3872)$ from studying the light-quark (pion) mass dependence of its binding energy. In particular, the parameter-free leading-order calculation shows that the $X$-pole disappears for unphysical large pion masses. On the other hand, without contradicting the naive dimensional analysis, the higher-order pion-mass-dependent contact interaction can change the slope of the binding energy at the physical point yielding the opposite scenario of a stronger bound $X$ at pion masses larger than its physical value. An important role of the pion dynamics and of the 3-body $D\\bar{D}\\pi$ effects for chiral extrapolations of the $X$-pole is emphasised. The results of the present study should be ...

  7. Binding energies of hydrogen molecules to isoreticular metal-organic framework materials

    Science.gov (United States)

    Sagara, Tatsuhiko; Klassen, James; Ortony, Julia; Ganz, Eric

    2005-07-01

    Recently, several novel isoreticular metal-organic framework (IRMOF) structures have been fabricated and tested for hydrogen storage applications. To improve our understanding of these materials, and to promote quantitative calculations and simulations, the binding energies of hydrogen molecules to the MOF have been studied. High-quality second-order Møller-Plesset (MP2) calculations using the resolution of the identity approximation and the quadruple zeta QZVPP basis set were used. These calculations use terminated molecular fragments from the MOF materials. For H2 on the zinc oxide corners, the MP2 binding energy using Zn4O(HCO2)6 molecule is 6.28kJ/mol. For H2 on the linkers, the binding energy is calculated using lithium-terminated molecular fragments. The MP2 results with coupled-cluster singles and doubles and noniterative triples method corrections and charge-transfer corrections are 4.16kJ/mol for IRMOF-1, 4.72kJ/mol for IRMOF-3, 4.86kJ/mol for IRMOF-6, 4.54kJ/mol for IRMOF-8, 5.50 and 4.90kJ/mol for IRMOF-12, 4.87 and 4.84kJ/mol for IRMOF-14, 5.42kJ/mol for IRMOF-18, and 4.97 and 4.66kJ/mol for IRMOF-993. The larger linkers are all able to bind multiple hydrogen molecules per side. The linkers of IRMOF-12, IRMOF-993, and IRMOF-14 can bind two to three, three, and four hydrogen molecules per side, respectively. In general, the larger linkers have the largest binding energies, and, together with the enhanced surface area available for binding, will provide increased hydrogen storage. We also find that adding up NH2 or CH3 groups to each linker can provide up to a 33% increase in the binding energy.

  8. Renewable Energy Riding High

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    China is putting greater emphasis on green energy as it tries to clean up industry and meet target for cuts in carbon emissions over the past two years, China has already leapfrogged competitors from Denmark, Germany, Spain and the United States to become the world's largest maker of wind turbines and solar panels. At the same time, the country is also taking steps to build more nuclear reactors and energy-efficient coal power plants.

  9. Binding Energy Calculations for Novel Ternary Ionic Lattices

    Science.gov (United States)

    Rodríguez-Mijangos, Ricardo; Vazquez-Polo, Gustavo

    2002-03-01

    Theoretical calculations for the binding energy between metalic ions and negative ions on a novel ternary ionic lattice is carried out for several solid solutions prepared with different concentrations and characterized recently (1). The ternary lattices that reach a good miscibility are: KCl(x)KBr(y)RbCl(z) in three different concentrations: (x=y=z=0.33), (x=0.5, y=0.25, z=0.25) and (x=0.33, y=0.07, z=0.60). The binding energy for these novel structures is calculated from the lattice constants obtained by X ray diffractometry analysis performed on the samples and the Vegard law (2). For the repulsive force exponent m, an average of the m values was considered. The energy values obtained by the Born´expression are compared with corresponding energy values from the lattice with more complex expressions, such as the Born Mayer, Born-Van der Walls. There is a good aggreement between all these calculations. (1)R. R. Mijangos, A. Cordero-Borboa, E. Alvarez, M. Cervantes, Physics Letters A 282 (2001) 195-200. (2) G. Vazquez-Polo, R. R. Mijangos et al. Revista Mexicana de Fisica, 47, Diciembre 2001. In Press.

  10. Comparative binding energy COMBINE analysis for understanding the binding determinants of type II dehydroquinase inhibitors.

    Science.gov (United States)

    Peón, Antonio; Coderch, Claire; Gago, Federico; González-Bello, Concepción

    2013-05-01

    Herein we report comparative binding energy (COMBINE) analyses to derive quantitative structure-activity relationship (QSAR) models that help rationalize the determinants of binding affinity for inhibitors of type II dehydroquinase (DHQ2), the third enzyme of the shikimic acid pathway. Independent COMBINE models were derived for Helicobacter pylori and Mycobacterium tuberculosis DHQ2, which is an essential enzyme in both these pathogenic bacteria that has no counterpart in human cells. These studies quantify the importance of the hydrogen bonding interactions between the ligands and the water molecule involved in the DHQ2 reaction mechanism. They also highlight important differences in the ligand interactions with the interface pocket close to the active site that could provide guides for future inhibitor design.

  11. DFT calculation of core-electron binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Takahata, Yuji; Chong, Delano P. E-mail: chong@chem.ubc.ca

    2003-11-01

    A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV.

  12. Binding energies of CO2 with some ionic liquids

    Science.gov (United States)

    Eucker, William; Bendler, John

    2007-03-01

    Room temperature ionic liquids (RTILs), a novel class of materials with negligible vapor pressures and potentiality as benign solvents, may be an ideal chemical for carbon dioxide (CO2) gas sequestration. Ab initio computational modeling was used to investigate the molecular interactions of simple RTIL anions hexafluorophosphate (PF6^-) and tetrafluoroborate (BF4^-) with CO2. Electronic potential energy surface (PES) scans of a comprehensive sampling of 1:1 anion-CO2 orientations were computed using Spartan '02 with Dunning's correlation consistent basis sets. Qualitatively, the PES scans yielded deeper, more numerous and radially closer active sites surrounding BF4^- anion as compared with the PF6^- anion. Quantitatively, the binding energies of 17.87 kJ/mol and 25.24 kJ/mol were extracted from the identified global energy minima for the PF6^- and BF4^- systems, respectively. The smaller BF4^- anion was concluded to bind more strongly to the CO2. However, literature-reported experimental Henry's law constants for CO2 dissolved in imidizolium based RTILs show greater gas solvation in the PF6^- system. The discrepancy between the energetics calculation results and the experimental solvation data will be discussed.

  13. Many-body approximations for atomic binding energies

    CERN Document Server

    Schuster, Micah D; Staker, Joshua T

    2011-01-01

    We benchmark three approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure of atoms, from Li through to Ne. Each method uses exactly the same input, i.e., the same single-particle basis and Coulomb matrix elements, so any differences are strictly due to the approximation itself. Although it consistently overestimates the ground state binding energy, the random phase approximation has the smallest overall errors; furthermore, we suggest it may be useful as a method for efficient optimization of single-particle basis functions.

  14. Flare physics at high energies

    Science.gov (United States)

    Ramaty, R.

    1990-01-01

    High-energy processes, involving a rich variety of accelerated particle phenomena, lie at the core of the solar flare problem. The most direct manifestation of these processes are high-energy radiations, gamma rays, hard X-rays and neutrons, as well as the accelerated particles themselves, which can be detected in interplanetary space. In the study of astrophysics from the moon, the understanding of these processes should have great importance. The inner solar system environment is strongly influenced by activity on the sun; the physics of solar flares is of great intrinsic interest; and much high-energy astrophysics can be learned from investigations of flare physics at high energies.

  15. Energy spectra of high energy atmospheric neutrinos

    Science.gov (United States)

    Mitsui, K.; Minorikawa, Y.

    1985-01-01

    Focusing on high energy neutrinos ( or = 1 TeV), a new calculation of atmospheric neutrino intensities was carried out taking into account EMC effects observed in P-A collisions by accelerator, recent measurement of primary cosmic ray spectrum and results of cosmic ray muon spectrum and charge ratio. Other features of the present calculation are (1) taking into account kinematics of three body decays of kaons and charm particles in diffusion equations and (2) taking into account energy dependence of kaon production.

  16. An Accurate Redetermination of the $^{118}Sn$ Binding Energy

    CERN Document Server

    Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Yu V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A

    2001-01-01

    The energy of well-known strong {gamma}-line from {{^198}Au}, the "gold standard", has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, {B_n}, from complicated {(n , gamma)}-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taking into account by a Monte Carlo simulation. The procedure was used in obtaining of {B_n} for {{^118}Sn} and {{^64}Cu}. The {gamma}-ray spectrum from thermal neutron radiative capture by {{^117}Sn} has been measured on the IBR-2 pulsed reactor. {gamma}-rays were detected by a 72 cm^3 HPGe-detector. {B_n} for {{^64}Cu} was obtained from two {gamma}-...

  17. Ultra High Energy Nuclei Propagation

    CERN Document Server

    Aloisio, Roberto

    2008-01-01

    We discuss the problem of ultra high energy nuclei propagation in astrophysical backgrounds. We present a new analytical computation scheme based on the hypothesis of continuos energy losses in a kinetic formulation of the particles propagation. This scheme enables the computation of the fluxes of ultra high energy nuclei as well as the fluxes of secondaries (nuclei and nucleons) produced by the process of photo-disintegration suffered by nuclei.

  18. La- binding energies by analysis of its photodetachment spectra

    Science.gov (United States)

    Pan, Lin; Beck, Donald R.

    2016-06-01

    This study reinterprets an earlier experimental photoelectron kinetic energy spectrum of the negative ion of lanthanum [A. M. Covington, D. Calabrese, J. S. Thompson, and T. J. Kvale, J. Phys. B 31, L855 (1998), 10.1088/0953-4075/31/20/002] by carrying out relativistic configuration interaction (RCI) photodetachment calculations. The results confirm the earlier RCI calculation for the electron affinity of lanthanum (0.545 eV) [S. M. O'Malley and D. R. Beck, Phys. Rev. A 79, 012511 (2009), 10.1103/PhysRevA.79.012511] and revise it to a slightly larger value of 0.550 eV, thus modifying the experimental interpretation of 0.47 ±0.02 eV. The calculation also yields the binding energies of the other thirteen bound states of La-. Good agreement has been found when these energies are compared to the results of a recent experimental study on La- [C. W. Walter, N. D. Gibson, D. J. Matyas, C. T. Crocker, K. A. Dungan, B. R. Matola, and J. Rohlén, Phys. Rev. Lett. 113, 063001 (2014), 10.1103/PhysRevLett.113.063001]. Finally, our analysis confirms the transition energy for the potential laser cooling transition of 3F2e→3D1o in La-.

  19. High-energy communication

    CERN Multimedia

    CERN Communication Group

    2015-01-01

    On Wednesday at 10.40 a.m., the LHC operators declared “stable beams” after two years of technical stop and a few months of commissioning. It was an exciting day for all the teams involved, including those who worked on communicating the news to the public and the media on multiple platforms.   CERN’s most successful tweet on 3 June featured collision images from ALICE, ATLAS, CMS and LHCb and was shared 800 times by the Twitter audience. Live blogging, social media posts, a live webcast, and a constant outpouring of photos and videos: Wednesday morning was a crazy time for the communication teams from CERN, the experiments and various institutes around the world. Even though the event started very early in the morning (the live CCC blog started at 7 a.m. and the live webcast at 8.20 a.m.), the public and the media tuned in to follow and generously cover the start of the LHC’s physics run at an unprecedented energy of 13 TeV. The statistics showed th...

  20. High-energy kink in high-temperature superconductors

    Science.gov (United States)

    Johnson, Peter; Valla, Tonica; Kidd, Tim; Yin, W. G.; Gu, Genda; Pan, Z.-H.; Fedorov, Alexei

    2007-03-01

    Photoemission studies show the presence of a high energy anomaly in the observed band dispersion for two families of cuprate superconductors, Bi2Sr2CaCu2O4+δand La2-xBaxCuO4. The anomaly, which occurs at a binding energy of approximately 340 meV, is found to be doping and momentum independent. The magnitude of the effect is momentum dependent. Scattering from short range or nearest neighbour spin excitations is found to supply an adequate description of the observed phenomena.

  1. High energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Kernan, A.; Shen, B.C.; Ma, E.

    1997-07-01

    Hadron collider studies will focus on: (i) the search for the top quark with the newly installed D0 detector at the Fermilab Tevatron collider, (ii) the upgrade of the D0 detector to match the new main injector luminosity and (iii) R&D on silicon microstrip tracking devices for the SSC. High statistics studies of Z{sup 0} decay will continue with the OPAL detector at LEP. These studies will include a direct measurement of Z decay to neutrinos, the search for Higgs and heavy quark decays of Z. Preparations for the Large Scintillation Neutrino Detector (LSND) to measure neutrino oscillations at LAMPF will focus on data acquisition and testing of photomultiplier tubes. In the theoretical area E. Ma will concentrate on mass-generating radiative mechanisms for light quarks and leptons in renormalizable gauge field theories. J. Wudka`s program includes a detailed investigation of the magnetic-flip approach to the solar neutrino.

  2. Very high energy neutrinos

    Science.gov (United States)

    Moscoso, Luciano; Spiering, Christian

    2000-03-01

    A sky survey with neutrinos may considerably extend our understanding of cosmic phenomena. Due to the low interaction cross section of neutrinos with matter and due to the high cosmic ray background the detector must be very large (of the order of 1 km 3) and must be shielded. These new devices consist of a network of photo-tubes which are deployed in the depth of the ocean, of a lake or of the ice of South Pole. The detection of the Cherenkov light emitted by muons produced in muon neutrino interactions with the matter surrounding the detector will allow the reconstruction of the neutrino direction with an angular resolution of the order or lower than one degree. Several projects are underway. Their status will be reviewed in this paper.

  3. Precision Measurement of the 29Si, 33S, and 36Cl Binding Energies

    CERN Document Server

    Dewey, M S; Deslattes, R D; Doll, C; Jentschel, M; Mutti, P

    2006-01-01

    The binding energies of 29Si, 33S, and 36Cl have been measured with a relative uncertainty $< 0.59 \\times 10^{-6}$ using a flat-crystal spectrometer. The unique features of these measurements are 1) nearly perfect crystals whose lattice spacing is known in meters, 2) a highly precise angle scale that is derived from first principles, and 3) a gamma-ray measurement facility that is coupled to a high flux reactor with near-core source capability. The binding energy is obtained by measuring all gamma-rays in a cascade scheme connecting the capture and ground states. The measurements require the extension of precision flat-crystal diffraction techniques to the 5 to 6 MeV energy region, a significant precision measurement challenge. The binding energies determined from these gamma-ray measurements are consistent with recent highly accurate atomic mass measurements within a relative uncertainty of $4.3 \\times 10^{-7}$. The gamma-ray measurement uncertainties are the dominant contributors to the uncertainty of th...

  4. Presence of a highly efficient binding to bacterial contamination can distort data from binding studies

    Energy Technology Data Exchange (ETDEWEB)

    Balcar, V.J. (Department of Anatomy, University of Sydney, N.S.W. (Australia))

    1990-12-01

    {sup 3}HGABA at low concentrations (5-10 nM) was bound by what appeared to be a GABA receptor binding site in bacterial contamination originating from a batch of distilled water. Under experimental conditions similar to those usually employed in {sup 3}HGABA binding studies, the apparent binding displayed a very high specific component and a high efficiency in terms of {sup 3}HGABA bound per mg of protein. The binding was blocked by muscimol but not by isoguvacine, SR95531 and nipecotic acid. These characteristics suggest that the presence of such spurious binding in the experiments using 3H-labeled ligands in brain homogenates may not always be very obvious and, moreover, it can result in subtle, but serious, distortions of data from such studies, which may not be immediately recognized.

  5. Conference on High Energy Physics

    CERN Document Server

    2016-01-01

    Conference on High Energy Physics (HEP 2016) will be held from August 24 to 26, 2016 in Xi'an, China. This Conference will cover issues on High Energy Physics. It dedicates to creating a stage for exchanging the latest research results and sharing the advanced research methods. HEP 2016 will be an important platform for inspiring international and interdisciplinary exchange at the forefront of High Energy Physics. The Conference will bring together researchers, engineers, technicians and academicians from all over the world, and we cordially invite you to take this opportunity to join us for academic exchange and visit the ancient city of Xi’an.

  6. Double binding energy differences: Mean-field or pairing effect?

    Science.gov (United States)

    Qi, Chong

    2012-10-01

    In this Letter we present a systematic analysis on the average interaction between the last protons and neutrons in atomic nuclei, which can be extracted from the double differences of nuclear binding energies. The empirical average proton-neutron interaction Vpn thus derived from experimental data can be described in a very simple form as the interplay of the nuclear mean field and the pairing interaction. It is found that the smooth behavior as well as the local fluctuations of the Vpn in even-even nuclei with N ≠ Z are dominated by the contribution from the proton-neutron monopole interactions. A strong additional contribution from the isoscalar monopole interaction and isovector proton-neutron pairing interaction is seen in the Vpn for even-even N = Z nuclei and for the adjacent odd-A nuclei with one neutron or proton being subtracted.

  7. The AAVSO High Energy Network

    Science.gov (United States)

    Price, Aaron

    2004-06-01

    The AAVSO is expanding its International Gamma-Ray Burst Network to incorporate other high energy objects such as blazars and magnetic cataclysmic variables (polars). The new AAVSO High Energy Network will be collaborating with the Global Telescope Network (GTN) to observe bright blazars in support of the upcoming GLAST mission. We also will be observing polars in support of the XMM mission. This new network will involve both visual and CCD obsrvers and is expected to last for many years.

  8. The formation mechanism and the binding energy of the body-centred regular tetrahedral structure of He+5

    Institute of Scientific and Technical Information of China (English)

    李萍; 熊勇; 芶清泉; 张建平

    2002-01-01

    We propose the formation mechanism of the body-centred regular tetrahedral structure of the He+5 cluster. The total energy curve for this structure has been calculated by using a modified arrangement channel quantum mechanics method. The result shows that a minimal energy of -13.9106 a.u. occurs at a separation of 1.14a0 between the nucleus at the centre and nuclei at the apexes. Therefore we obtain the binding energy of 0.5202 a.u. for this structure. This means that the He+5 cluster may be stable with a high binding energy in a body-centred regular tetrahedral structure.

  9. High Energy Density Laboratory Astrophysics

    CERN Document Server

    Lebedev, Sergey V

    2007-01-01

    During the past decade, research teams around the world have developed astrophysics-relevant research utilizing high energy-density facilities such as intense lasers and z-pinches. Every two years, at the International conference on High Energy Density Laboratory Astrophysics, scientists interested in this emerging field discuss the progress in topics covering: - Stellar evolution, stellar envelopes, opacities, radiation transport - Planetary Interiors, high-pressure EOS, dense plasma atomic physics - Supernovae, gamma-ray bursts, exploding systems, strong shocks, turbulent mixing - Supernova remnants, shock processing, radiative shocks - Astrophysical jets, high-Mach-number flows, magnetized radiative jets, magnetic reconnection - Compact object accretion disks, x-ray photoionized plasmas - Ultrastrong fields, particle acceleration, collisionless shocks. These proceedings cover many of the invited and contributed papers presented at the 6th International Conference on High Energy Density Laboratory Astrophys...

  10. High-energy astroparticle physics

    CERN Document Server

    Semikoz, A

    2010-01-01

    In these three lectures I discuss the present status of high-energy astroparticle physics including Ultra-High-Energy Cosmic Rays (UHECR), high-energy gamma rays, and neutrinos. The first lecture is devoted to ultra-high-energy cosmic rays. After a brief introduction to UHECR I discuss the acceleration of charged particles to highest energies in the astrophysical objects, their propagation in the intergalactic space, recent observational results by the Auger and HiRes experiments, anisotropies of UHECR arrival directions, and secondary gamma rays produced by UHECR. In the second lecture I review recent results on TeV gamma rays. After a short introduction to detection techniques, I discuss recent exciting results of the H.E.S.S., MAGIC, and Milagro experiments on the point-like and diffuse sources of TeV gamma rays. A special section is devoted to the detection of extragalactic magnetic fields with TeV gammaray measurements. Finally, in the third lecture I discuss Ultra-High-Energy (UHE) neutrinos. I review t...

  11. High resolution genome wide binding event finding and motif discovery reveals transcription factor spatial binding constraints.

    Directory of Open Access Journals (Sweden)

    Yuchun Guo

    Full Text Available An essential component of genome function is the syntax of genomic regulatory elements that determine how diverse transcription factors interact to orchestrate a program of regulatory control. A precise characterization of in vivo spacing constraints between key transcription factors would reveal key aspects of this genomic regulatory language. To discover novel transcription factor spatial binding constraints in vivo, we developed a new integrative computational method, genome wide event finding and motif discovery (GEM. GEM resolves ChIP data into explanatory motifs and binding events at high spatial resolution by linking binding event discovery and motif discovery with positional priors in the context of a generative probabilistic model of ChIP data and genome sequence. GEM analysis of 63 transcription factors in 214 ENCODE human ChIP-Seq experiments recovers more known factor motifs than other contemporary methods, and discovers six new motifs for factors with unknown binding specificity. GEM's adaptive learning of binding-event read distributions allows it to further improve upon previous methods for processing ChIP-Seq and ChIP-exo data to yield unsurpassed spatial resolution and discovery of closely spaced binding events of the same factor. In a systematic analysis of in vivo sequence-specific transcription factor binding using GEM, we have found hundreds of spatial binding constraints between factors. GEM found 37 examples of factor binding constraints in mouse ES cells, including strong distance-specific constraints between Klf4 and other key regulatory factors. In human ENCODE data, GEM found 390 examples of spatially constrained pair-wise binding, including such novel pairs as c-Fos:c-Jun/USF1, CTCF/Egr1, and HNF4A/FOXA1. The discovery of new factor-factor spatial constraints in ChIP data is significant because it proposes testable models for regulatory factor interactions that will help elucidate genome function and the

  12. High resolution genome wide binding event finding and motif discovery reveals transcription factor spatial binding constraints.

    Science.gov (United States)

    Guo, Yuchun; Mahony, Shaun; Gifford, David K

    2012-01-01

    An essential component of genome function is the syntax of genomic regulatory elements that determine how diverse transcription factors interact to orchestrate a program of regulatory control. A precise characterization of in vivo spacing constraints between key transcription factors would reveal key aspects of this genomic regulatory language. To discover novel transcription factor spatial binding constraints in vivo, we developed a new integrative computational method, genome wide event finding and motif discovery (GEM). GEM resolves ChIP data into explanatory motifs and binding events at high spatial resolution by linking binding event discovery and motif discovery with positional priors in the context of a generative probabilistic model of ChIP data and genome sequence. GEM analysis of 63 transcription factors in 214 ENCODE human ChIP-Seq experiments recovers more known factor motifs than other contemporary methods, and discovers six new motifs for factors with unknown binding specificity. GEM's adaptive learning of binding-event read distributions allows it to further improve upon previous methods for processing ChIP-Seq and ChIP-exo data to yield unsurpassed spatial resolution and discovery of closely spaced binding events of the same factor. In a systematic analysis of in vivo sequence-specific transcription factor binding using GEM, we have found hundreds of spatial binding constraints between factors. GEM found 37 examples of factor binding constraints in mouse ES cells, including strong distance-specific constraints between Klf4 and other key regulatory factors. In human ENCODE data, GEM found 390 examples of spatially constrained pair-wise binding, including such novel pairs as c-Fos:c-Jun/USF1, CTCF/Egr1, and HNF4A/FOXA1. The discovery of new factor-factor spatial constraints in ChIP data is significant because it proposes testable models for regulatory factor interactions that will help elucidate genome function and the implementation of combinatorial

  13. Assessing high wind energy penetration

    DEFF Research Database (Denmark)

    Tande, J.O.

    1995-01-01

    In order to convincingly promote installing wind power capacity as a substantial part of the energy supply system, a set of careful analyses must be undertaken. This paper applies a case study concentrated on assessing the cost/benefit of high wind energy penetration. The case study considers...... expanding the grid connected wind power capacity in Praia, the capital of Cape Verde. The currently installed 1 MW of wind power is estimated to supply close to 10% of the electric energy consumption in 1996. Increasing the wind energy penetration to a higher level is considered viable as the project...... with the existing wind power, supply over 30% of the electric consumption in 1996. Applying the recommended practices for estimating the cost of wind energy, the life-cycle cost of this 2.4 MW investment is estimated at a 7% discount rate and a 20 year lifetime to 0.26 DKK/kW h....

  14. Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties

    CERN Document Server

    Lee, Jui-Che; Lin, Shiang-Tai

    2015-01-01

    The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether modern quantum-mechanical calculations, mostly based on Kohn-Sham density functional theory (KS-DFT) and time-dependent density functional theory (TDDFT), are reliably accurate for exciton binding energies. In this study, the exciton binding energies and related optoelectronic properties (e.g., the ionization potentials, electron affinities, fundamental gaps, and optical gaps) of 121 small- to medium-sized molecules are calculated using KS-DFT and TDDFT with various density functionals. Our KS-DFT and TDDFT results are compared with those calculated using highly accurate CCSD and EOM-CCSD methods, respectively. The omegaB97, omegaB97X, and omegaB97X-D functionals are shown to generally outperform (with a mean absolute error of 0.36 eV) other functionals for the properties inve...

  15. Binding Energies of a Positively Charged Exciton in a Quantum Disc

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The binding energies of the lowest singlet and triplet states of positively charged excitons confined to a quantum disc are studied using exact diagonalization techniques. We investigate the dependence of the binding energies on the confinement strength and on the effective electron-to-hole mass ratio. The results we have obtained show that the binding energies are closely correlated to the strength of the confinement potential and the effective electron-to-hole mass ratio.

  16. High-energy neutrino astrophysics

    Science.gov (United States)

    Halzen, Francis

    2017-03-01

    The chargeless, weakly interacting neutrinos are ideal astronomical messengers as they travel through space without scattering, absorption or deflection. But this weak interaction also makes them notoriously di cult to detect, leading to neutrino observatories requiring large-scale detectors. A few years ago, the IceCube experiment discovered neutrinos originating beyond the Sun with energies bracketed by those of the highest energy gamma rays and cosmic rays. I discuss how these high-energy neutrinos can be detected and what they can tell us about the origins of cosmic rays and about dark matter.

  17. Exciton Binding energies and effective masses in Organo-lead Tri-Halide Perovskites

    Science.gov (United States)

    Portugall, Oliver; Miyata, Atsuhiko; Mitioglu, Anatol; Plochocka, Paulina; Wang, Jacob Tse-Wei; Stranks, Samuel; Snaith, Henry; Nicholas, Robin; Lncmi Toulouse Team; Oxford University Team

    2015-03-01

    Solid-state perovskite-based solar cells have made a dramatic impact on emerging PV research with efficiencies of over 17% already achieved. However, to date the basic electronic properties of the perovskites such as the electron and hole effective masses and the exciton binding energy are not well known. We have measured both for methyl ammonium lead tri-iodide using magneto absorption in very high magnetic fields up to 150T showing that the exciton binding energy at low temperatures is only 16 meV, a value three times smaller than previously thought and sufficiently small to completely transform the way in which the devices must operate. Landau level spectroscopy shows that the reduced effective mass of 0.104 me is also smaller than previously thought. In addition by using a fast pulse 150T magnet we measure the band structure change due to the structural phase transition that occurs in this system at around 160K. We also observe Landau levels in the high temperature phase as used for device production, which has a very similar effective mass and the analysis suggests an exciton binding energy which is even smaller than in the low temperature phase.

  18. Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics.

    Science.gov (United States)

    Henriksen, Niel M; Fenley, Andrew T; Gilson, Michael K

    2015-09-08

    We present a strategy for carrying out high-precision calculations of binding free energy and binding enthalpy values from molecular dynamics simulations with explicit solvent. The approach is used to calculate the thermodynamic profiles for binding of nine small molecule guests to either the cucurbit[7]uril (CB7) or β-cyclodextrin (βCD) host. For these systems, calculations using commodity hardware can yield binding free energy and binding enthalpy values with a precision of ∼0.5 kcal/mol (95% CI) in a matter of days. Crucially, the self-consistency of the approach is established by calculating the binding enthalpy directly, via end point potential energy calculations, and indirectly, via the temperature dependence of the binding free energy, i.e., by the van't Hoff equation. Excellent agreement between the direct and van't Hoff methods is demonstrated for both host-guest systems and an ion-pair model system for which particularly well-converged results are attainable. Additionally, we find that hydrogen mass repartitioning allows marked acceleration of the calculations with no discernible cost in precision or accuracy. Finally, we provide guidance for accurately assessing numerical uncertainty of the results in settings where complex correlations in the time series can pose challenges to statistical analysis. The routine nature and high precision of these binding calculations opens the possibility of including measured binding thermodynamics as target data in force field optimization so that simulations may be used to reliably interpret experimental data and guide molecular design.

  19. Quantum-Confinement Effects on Binding Energies and Optical Properties of Excitons in Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    潘晖

    2004-01-01

    Quantum-confinement effects on the binding energy and the linear optical susceptibility of excitons in quantum dots are studied. It is found that the binding energy and the linear optical susceptibility are sensitive to the barrier height and the dot size. For an infinite barrier, the binding energy of excitons decreases monotonically with the increasing dot radius, and the absorption intensity has almost the same amplitude with the increasing photon energy. For a finite barrier, the binding energy has a maximum value with the increasing dot radius, and the absorption intensity damps rapidly with the increasing photon energy. The effective mass ratio is also found to have an influence on the binding energy. The results could be confirmed by future experiments on excitons in quantum dots.

  20. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  1. Excitonic fine structure and binding energies of excitonic complexes in single InAs quantum dashes

    Science.gov (United States)

    Mrowiński, P.; Zieliński, M.; Świderski, M.; Misiewicz, J.; Somers, A.; Reithmaier, J. P.; Höfling, S.; Sek, G.

    2016-09-01

    The fundamental electronic and optical properties of elongated InAs nanostructures embedded in quaternary InGaAlAs barrier are investigated by means of high-resolution optical spectroscopy and many-body atomistic tight-binding theory. These wire-like shaped, self-assembled nanostructures are known as quantum dashes and are typically formed during the molecular beam epitaxial growth on InP substrates. In this paper, we study properties of excitonic complexes confined in quantum dashes emitting in a broad spectral range from below 1.2 to 1.55 μm. We find peculiar trends for the biexciton and negative trion binding energies, with pronounced trion binding in smaller size quantum dashes. These experimental findings are then compared and qualitatively explained by atomistic theory. The theoretical analysis shows a fundamental role of correlation effects for the absolute values of excitonic binding energies. Eventually, we determine the bright exciton fine structure splitting (FSS), where both the experiment and theory predict a broad distribution of the splitting varying from below 50 to almost 180 μeV. We identify several key factors determining the FSS values in such nanostructures, including quantum dash size variation and composition fluctuations.

  2. Simulation of High Energy Muons

    CERN Document Server

    Mashtakov, Konstantin

    2015-01-01

    Under the scope of a CERN summer student project, a Geant4 physical model has been developed and committed to the Geant4 repository to allow precise simulation of high-energy muons and hadrons transport inside a material. Resulted angular distributions produced by this model have small deviations from those that were obtained by the Geant4 model used by default. High-energetic muons energy losses inside the CMS tracker have also been estimated and may vary from 0.05% up to 2.5%.

  3. High Energy Astrophysics Program (HEAP)

    Science.gov (United States)

    Angelini, Lorella; Corcoran, Michael; Drake, Stephen; McGlynn, Thomas A.; Snowden, Stephen; Mukai, Koji; Cannizzo, John; Lochner, James; Rots, Arnold; Christian, Eric; Barthelmy, Scott; Palmer, David; Mitchell, John; Esposito, Joseph; Sreekumar, P.; Hua, Xin-Min; Mandzhavidze, Natalie; Chan, Kai-Wing; Soong, Yang; Barrett, Paul

    1998-01-01

    This report reviews activities performed by the members of the USRA contract team during the 6 months of the reporting period and projected activities during the coming 6 months. Activities take place at the Goddard Space Flight Center, within the Laboratory for High Energy Astrophysics. Developments concern instrumentation, observation, data analysis, and theoretical work in astrophysics. Supported missions include advanced Satellite for Cosmology and Astrophysics (ASCA), X-Ray Timing Experiment (XTE), X-Ray Spectrometer (XRS), Astro-E, High Energy Astrophysics Science Archive Research Center (HEASARC) and others.

  4. Calculation of positron binding energies using the generalized any particle propagator theory

    Energy Technology Data Exchange (ETDEWEB)

    Romero, Jonathan; Charry, Jorge A. [Department of Chemistry, Universidad Nacional de Colombia, Av. Cra. 30 #45-03, Bogotá (Colombia); Flores-Moreno, Roberto [Departamento de Química, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, Guadalajara Jal., C. P. 44430 (Mexico); Varella, Márcio T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP (Brazil); Reyes, Andrés, E-mail: areyesv@unal.edu.co [Department of Chemistry, Universidad Nacional de Colombia, Av. Cra. 30 #45-03, Bogotá (Colombia); Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP (Brazil)

    2014-09-21

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.

  5. Calculation of positron binding energies using the generalized any particle propagator theory

    Science.gov (United States)

    Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés

    2014-09-01

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ˜0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.

  6. High energy astrophysics. An introduction

    Energy Technology Data Exchange (ETDEWEB)

    Courvoisier, Thierry J.L. [Geneva Univ., Versoix (Switzerland). ISDC, Data Centre for Astrophysics

    2013-07-01

    Based on observational examples this book reveals and explains high-energy astrophysical processes. Presents the theory of astrophysical processes in a didactic approach by deriving equations step by step. With several attractive astronomical pictures. High-energy astrophysics has unveiled a Universe very different from that only known from optical observations. It has revealed many types of objects in which typical variability timescales are as short as years, months, days, and hours (in quasars, X-ray binaries, and other objects), and even down to milli-seconds in gamma ray bursts. The sources of energy that are encountered are only very seldom nuclear fusion, and most of the time gravitation, a paradox when one thinks that gravitation is, by many orders of magnitude, the weakest of the fundamental interactions. The understanding of these objects' physical conditions and the processes revealed by high-energy astrophysics in the last decades is nowadays part of astrophysicists' culture, even of those active in other domains of astronomy. This book evolved from lectures given to master and PhD students at the University of Geneva since the early 1990s. It aims at providing astronomers and physicists intending to be active in high-energy astrophysics a broad basis on which they should be able to build the more specific knowledge they will need. While in the first part of the book the physical processes are described and derived in detail, the second part studies astrophysical objects in which high-energy astrophysics plays a crucial role. This two-pronged approach will help students recognise physical processes by their observational signatures in contexts that may differ widely from those presented here.

  7. Determination of energies and sites of binding of PFOA and PFOS to human serum albumin.

    Science.gov (United States)

    Salvalaglio, Matteo; Muscionico, Isabella; Cavallotti, Carlo

    2010-11-25

    Structure and energies of the binding sites of perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) to human serum albumin (HSA) were determined through molecular modeling. The calculations consisted of a compound approach based on docking, followed by molecular dynamics simulations and by the estimation of the free binding energies adopting WHAM-umbrella sampling and semiempirical methodologies. The binding sites so determined are common either to known HSA fatty acids sites or to other HSA sites known to bind to pharmaceutical compounds such as warfarin, thyroxine, indole, and benzodiazepin. Among the PFOA binding sites, five have interaction energies in excess of -6 kcal/mol, which become nine for PFOS. The calculated binding free energy of PFOA to the Trp 214 binding site is the highest among the PFOA complexes, -8.0 kcal/mol, in good agreement with literature experimental data. The PFOS binding site with the highest energy, -8.8 kcal/mol, is located near the Trp 214 binding site, thus partially affecting its activity. The maximum number of ligands that can be bound to HSA is 9 for PFOA and 11 for PFOS. The calculated data were adopted to predict the level of complexation of HSA as a function of the concentration of PFOA and PFOS found in human blood for different levels of exposition. The analysis of the factors contributing to the complex binding energy permitted to outline a set of guidelines for the rational design of alternative fluorinated surfactants with a lower bioaccumulation potential.

  8. Mexican High Energy Physics Network

    Science.gov (United States)

    D'Olivo, J. C.; Napsuciale, M.; Pérez-Angón, M. A.

    2016-10-01

    The Mexican High Energy Physics Network is one of CONACYT's thematic research networks, created with the aim of increasing the communication and cooperation of the scientific and technology communities of Mexico in strategic areas. In this report we review the evolution, challenges, achievements and opportunities faced by the network.

  9. High energy astrophysics an introduction

    CERN Document Server

    Courvoisier, Thierry J -L

    2013-01-01

    High-energy astrophysics has unveiled a Universe very different from that only known from optical observations. It has revealed many types of objects in which typical variability timescales are as short as years, months, days, and hours (in quasars, X-ray binaries, and other objects), and even down to milli-seconds in gamma ray bursts. The sources of energy that are encountered are only very seldom nuclear fusion, and most of the time gravitation, a paradox when one thinks that gravitation is, by many orders of magnitude, the weakest of the fundamental interactions. The understanding of these objects' physical conditions and the processes revealed by high-energy astrophysics in the last decades is nowadays part of astrophysicists' culture, even of those active in other domains of astronomy. This book evolved from lectures given to master and PhD students at the University of Geneva since the early 1990s. It aims at providing astronomers and physicists intending to be active in high-energy astrophysics a broad...

  10. High-energy atmospheric neutrinos

    CERN Document Server

    Sinegovsky, S I; Sinegovskaya, T S

    2010-01-01

    High-energy neutrinos, arising from decays of mesons that were produced through the cosmic rays collisions with air nuclei, form unavoidable background noise in the astrophysical neutrino detection problem. The atmospheric neutrino flux above 1 PeV should be supposedly dominated by the contribution of charmed particle decays. These (prompt) neutrinos originated from decays of massive and shortlived particles, $D^\\pm$, $D^0$, $\\bar{D}{}^0$, $D_s^\\pm$, $\\Lambda^+_c$, form the most uncertain fraction of the high-energy atmospheric neutrino flux because of poor explored processes of the charm production. Besides, an ambiguity in high-energy behavior of pion and especially kaon production cross sections for nucleon-nucleus collisions may affect essentially the calculated neutrino flux. There is the energy region where above flux uncertainties superimpose. A new calculation presented here reveals sizable differences, up to the factor of 1.8 above 1 TeV, in muon neutrino flux predictions obtained with usage of known...

  11. Effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy

    Indian Academy of Sciences (India)

    S Haddad

    2013-05-01

    The effect of isovector coupling channel on the macroscopic part of the nuclear binding energy is studied using the relativistic density-dependent Thomas–Fermi approach. The dependency of this effect on the number of neutrons and protons is also studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect increases with the increasing neutron number in the nucleus.

  12. Biexciton binding energy in ZnSe quantum wells and quantum wires

    DEFF Research Database (Denmark)

    Wagner, Hans-Peter; Langbein, Wolfgang; Hvam, Jørn Märcher

    2002-01-01

    The biexciton binding energy E-XX is investigated in ZnSe/ZnMgSe quantum wells and quantum wires as a function of the lateral confinement by transient four-wave mixing. In the quantum wells one observes for decreasing well width a significant increase in the relative binding energy, saturating...

  13. The Effect of Chemical Composition and Structure on XPS Binding Energies in Zeolites

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Gijzeman, O.L.J.; Mens, A.J.M.; Lenthe, J.H. van; Mortier, W.J.

    2003-01-01

    The effect of zeolite composition and structure on XPS core level binding energies has been studied for a large class of zeolites (FAU, MFI, MOR, LTA) differing in their counterions (Na, K, Rb, Ca, Mg, Ba) and Si:Al ratio (1 to 160). Whereas absolute binding energies cannot be determined to any reas

  14. Determining binding energies of valence-band electrons in insulators and semiconductors via lanthanide spectroscopy

    NARCIS (Netherlands)

    Dorenbos, P.

    2013-01-01

    Models and methods to determine the absolute binding energy of 4f-shell electrons in lanthanide dopants will be combined with data on the energy of electron transfer from the valence band to a lanthanide dopant. This work will show that it provides a powerful tool to determine the absolute binding e

  15. The Effect of Chemical Composition and Structure on XPS Binding Energies in Zeolites

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Gijzeman, O.L.J.; Mens, A.J.M.; Lenthe, J.H. van; Mortier, W.J.

    2003-01-01

    The effect of zeolite composition and structure on XPS core level binding energies has been studied for a large class of zeolites (FAU, MFI, MOR, LTA) differing in their counterions (Na, K, Rb, Ca, Mg, Ba) and Si:Al ratio (1 to 160). Whereas absolute binding energies cannot be determined to any

  16. Polarized beams in high energy circular accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Chao, A.W.

    1979-05-01

    In recent years, high energy physicists have become increasingly interested in the possible spin effects at high energies. To study those spin effects, it is desirable to have beams with high energy, high intensity and high polarization. In this talk, we briefly review the present status and the prospects for the near future of high energy polarized beams. 30 refs.

  17. Design of protein-ligand binding based on the molecular-mechanics energy model.

    Science.gov (United States)

    Boas, F Edward; Harbury, Pehr B

    2008-07-04

    While the molecular-mechanics field has standardized on a few potential energy functions, computational protein design efforts are based on potentials that are unique to individual laboratories. Here we show that a standard molecular-mechanics potential energy function without any modifications can be used to engineer protein-ligand binding. A molecular-mechanics potential is used to reconstruct the coordinates of various binding sites with an average root-mean-square error of 0.61 A and to reproduce known ligand-induced side-chain conformational shifts. Within a series of 34 mutants, the calculation can always distinguish between weak (K(d)>1 mM) and tight (K(d)mechanics potential is used to redesign a ribose-binding site. Out of a search space of 2 x 10(12) sequences, the calculation selects a point mutant of the native protein as the top solution (experimental K(d)=17 microM) and the native protein as the second best solution (experimental K(d)=210 nM). The quality of the predictions depends on the accuracy of the generalized Born electrostatics model, treatment of protonation equilibria, high-resolution rotamer sampling, a final local energy minimization step, and explicit modeling of the bound, unbound, and unfolded states. The application of unmodified molecular-mechanics potentials to protein design links two fields in a mutually beneficial way. Design provides a new avenue for testing molecular-mechanics energy functions, and future improvements in these energy functions will presumably lead to more accurate design results.

  18. CLiBE: a database of computed ligand binding energy for ligand-receptor complexes.

    Science.gov (United States)

    Chen, X; Ji, Z L; Zhi, D G; Chen, Y Z

    2002-11-01

    Consideration of binding competitiveness of a drug candidate against natural ligands and other drugs that bind to the same receptor site may facilitate the rational development of a candidate into a potent drug. A strategy that can be applied to computer-aided drug design is to evaluate ligand-receptor interaction energy or other scoring functions of a designed drug with that of the relevant ligands known to bind to the same binding site. As a tool to facilitate such a strategy, a database of ligand-receptor interaction energy is developed from known ligand-receptor 3D structural entries in the Protein Databank (PDB). The Energy is computed based on a molecular mechanics force field that has been used in the prediction of therapeutic and toxicity targets of drugs. This database also contains information about ligand function and other properties and it can be accessed at http://xin.cz3.nus.edu.sg/group/CLiBE.asp. The computed energy components may facilitate the probing of the mode of action and other profiles of binding. A number of computed energies of some PDB ligand-receptor complexes in this database are studied and compared to experimental binding affinity. A certain degree of correlation between the computed energy and experimental binding affinity is found, which suggests that the computed energy may be useful in facilitating a qualitative analysis of drug binding competitiveness.

  19. High energy density aluminum battery

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Gilbert M.; Paranthaman, Mariappan Parans; Dai, Sheng; Dudney, Nancy J.; Manthiram, Arumugan; McIntyre, Timothy J.; Sun, Xiao-Guang; Liu, Hansan

    2016-10-11

    Compositions and methods of making are provided for a high energy density aluminum battery. The battery comprises an anode comprising aluminum metal. The battery further comprises a cathode comprising a material capable of intercalating aluminum or lithium ions during a discharge cycle and deintercalating the aluminum or lithium ions during a charge cycle. The battery further comprises an electrolyte capable of supporting reversible deposition and stripping of aluminum at the anode, and reversible intercalation and deintercalation of aluminum or lithium at the cathode.

  20. High energy density aluminum battery

    Science.gov (United States)

    Brown, Gilbert M.; Paranthaman, Mariappan Parans; Dai, Sheng; Dudney, Nancy J.; Manthiram, Arumugan; McIntyre, Timothy J.; Sun, Xiao-Guang; Liu, Hansan

    2016-10-11

    Compositions and methods of making are provided for a high energy density aluminum battery. The battery comprises an anode comprising aluminum metal. The battery further comprises a cathode comprising a material capable of intercalating aluminum or lithium ions during a discharge cycle and deintercalating the aluminum or lithium ions during a charge cycle. The battery further comprises an electrolyte capable of supporting reversible deposition and stripping of aluminum at the anode, and reversible intercalation and deintercalation of aluminum or lithium at the cathode.

  1. A high energy physics perspective

    Energy Technology Data Exchange (ETDEWEB)

    Marciano, W.J.

    1997-01-13

    The status of the Standard model and role of symmetry in its development are reviewed. Some outstanding problems are surveyed and possible solutions in the form of additional {open_quotes}Hidden Symmetries {close_quotes} are discussed. Experimental approaches to uncover {open_quotes}New Physics{close_quotes} associated with those symmetries are described with emphasis on high energy colliders. An outlook for the future is given.

  2. Quantum chromodynamics at high energy

    CERN Document Server

    Kovchegov, Yuri V

    2012-01-01

    Filling a gap in the current literature, this book is the first entirely dedicated to high energy QCD including parton saturation. It presents groundbreaking progress on the subject and describes many of the problems at the forefront of research, bringing postgraduate students, theorists and advanced experimentalists up to date with the current status of the field. A broad range of topics in high energy QCD are covered, most notably on the physics of parton saturation and the Color Glass Condensate (CGC). The material is presented in a pedagogical way, with numerous examples and exercises. Discussion ranges from the quasi-classical McLerran–Venugopalan model to the linear and non-linear BFKL/BK/JIMWLK small-x evolution equations. The authors adopt both a theoretical and experimental outlook and present the physics of strong interactions in a universal way, making it useful to physicists from various sub-communities and applicable to processes studied at high energy accelerators around the world.

  3. Accurate, robust, and reliable calculations of Poisson-Boltzmann binding energies.

    Science.gov (United States)

    Nguyen, Duc D; Wang, Bao; Wei, Guo-Wei

    2017-05-15

    Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, ΔGel, and binding free energy, ΔΔGel, is important to computational biophysics and biochemistry. In this work, we investigate the grid dependence of our PB solver (MIBPB) with solvent excluded surfaces for estimating both electrostatic solvation free energies and electrostatic binding free energies. It is found that the relative absolute error of ΔGel obtained at the grid spacing of 1.0 Å compared to ΔGel at 0.2 Å averaged over 153 molecules is less than 0.2%. Our results indicate that the use of grid spacing 0.6 Å ensures accuracy and reliability in ΔΔGel calculation. In fact, the grid spacing of 1.1 Å appears to deliver adequate accuracy for high throughput screening. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  4. Free energy of binding of a small molecule to an amorphous polymer in a solvent.

    Science.gov (United States)

    Chunsrivirot, Surasak; Trout, Bernhardt L

    2011-06-01

    Crystallization is a commonly used purification process in industrial practice. It usually begins with heterogeneous nucleation on a foreign surface. The complicated mechanism of heterogeneous nucleation is not well understood, but we hypothesize that a possible correlation between binding affinity to a surface and nucleation enhancement might exist. Amorphous polymers have been used in controlling crystallization. However, to our knowledge, no attempt has been made to calculate the free energy of binding of a small molecule to an amorphous polymer in a solvent, and to characterize the binding sites/conformations of this system at a molecular level. We developed a two-step approach, first using Adsorption Locator to identify probable binding sites and molecular dynamics to screen for the best binding sites and then using the Blue-Moon Ensemble method to compute the free energy of binding. A system of ethylene glycol, polyvinyl alcohol (PVA), and heavy water (D(2)O) was used for validation, since experimental data exists on a related system. Looking at four independently constructed surfaces, we found that ethylene glycol binds to an indentation on the surface or in a hole beneath the surface. We focused on the indentation binding sites because they are easily accessible and do not have large free energy barriers. The closest system for which experimental data on binding energetics exists is ethylene glycol on PVA in aqueous solutions/gels, and the magnitudes of the free energy of binding to the three best indentation binding sites are close to the experimental value, 0.4-3.7 kcal/mol higher. Our approach offers a way to compute the free energy of binding and characterize the binding sites/conformations, and is general enough to apply to other small molecule/amorphous polymer/solvent systems.

  5. Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase.

    Directory of Open Access Journals (Sweden)

    Daniel R Ripoll

    Full Text Available Quantitatively predicting changes in drug sensitivity associated with residue mutations is a major challenge in structural biology. By expanding the limits of free energy calculations, we successfully identified mutations in influenza neuraminidase (NA that confer drug resistance to two antiviral drugs, zanamivir and oseltamivir. We augmented molecular dynamics (MD with Hamiltonian Replica Exchange and calculated binding free energy changes for H274Y, N294S, and Y252H mutants. Based on experimental data, our calculations achieved high accuracy and precision compared with results from established computational methods. Analysis of 15 micros of aggregated MD trajectories provided insights into the molecular mechanisms underlying drug resistance that are at odds with current interpretations of the crystallographic data. Contrary to the notion that resistance is caused by mutant-induced changes in hydrophobicity of the binding pocket, our simulations showed that drug resistance mutations in NA led to subtle rearrangements in the protein structure and its dynamics that together alter the active-site electrostatic environment and modulate inhibitor binding. Importantly, different mutations confer resistance through different conformational changes, suggesting that a generalized mechanism for NA drug resistance is unlikely.

  6. Developments in high energy theory

    Indian Academy of Sciences (India)

    Sunil Mukhi; Probir Roy

    2009-07-01

    This non-technical review article is aimed at readers with some physics back-ground, including beginning research students. It provides a panoramic view of the main theoretical developments in high energy physics since its inception more than half a century ago, a period in which experiments have spanned an enormous range of energies, theories have been developed leading up to the Standard Model, and proposals – including the radical paradigm of String Theory – have been made to go beyond the Standard Model. The list of references provided here is not intended to properly credit all original work but rather to supply the reader with a few pointers to the literature, specifically highlighting work done by Indian authors.

  7. A Prediction Method of Binding Free Energy of Protein and Ligand

    Science.gov (United States)

    Yang, Kun; Wang, Xicheng

    2010-05-01

    Predicting the binding free energy is an important problem in bimolecular simulation. Such prediction would be great benefit in understanding protein functions, and may be useful for computational prediction of ligand binding strengths, e.g., in discovering pharmaceutical drugs. Free energy perturbation (FEP)/thermodynamics integration (TI) is a classical method to explicitly predict free energy. However, this method need plenty of time to collect datum, and that attempts to deal with some simple systems and small changes of molecular structures. Another one for estimating ligand binding affinities is linear interaction energy (LIE) method. This method employs averages of interaction potential energy terms from molecular dynamics simulations or other thermal conformational sampling techniques. Incorporation of systematic deviations from electrostatic linear response, derived from free energy perturbation studies, into the absolute binding free energy expression significantly enhances the accuracy of the approach. However, it also is time-consuming work. In this paper, a new prediction method based on steered molecular dynamics (SMD) with direction optimization is developed to compute binding free energy. Jarzynski's equality is used to derive the PMF or free-energy. The results for two numerical examples are presented, showing that the method has good accuracy and efficiency. The novel method can also simulate whole binding proceeding and give some important structural information about development of new drugs.

  8. Photoproduction at High Energy and High Intensity

    CERN Multimedia

    2002-01-01

    The photon beam used for this programme is tagged and provides a large flux up to very high energies (150-200 GeV). It is also hadron-free, since it is obtained by a two-step conversion method. A spectrometer is designed to exploit this beam and to perform a programme of photoproduction with a high level of sensitivity (5-50 events/picobarn).\\\\ \\\\ Priority will be given to the study of processes exhibiting the point-like behaviour of the photon, especially deep inelastic Compton scattering. The spectrometer has two magnets. Charged tracks are measured by MWPC's located only in field-free regions. Three calorimeters provide a large coverage for identifying and measuring electrons and photons. An iron filter downstream identifies muons. Most of the equipment is existing and recuperated from previous experiments.

  9. Duke University high energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Fortney, L.R.; Goshaw, A.T.; Walker, W.D.

    1992-07-01

    This Progress Report presents a review of the research done in 1992 by the Duke High Energy Physics Group. This is the first year of a three-year grant which was approved by the Office of High Energy Physics at DOE after an external review of our research program during the summer of 1991. Our research is centered at Fermilab where we are involved with two active experiments, one using the Tevatron collider (CDF, the Collider Detector Facility) and the other using a proton beam in the high intensity laboratory (E771, study of beauty production). In addition to these running experiments we are continuing the analysis of data from experiments E735 (collider search for a quark-gluon plasma), E705 (fixed target study of direct photon and {sub {Chi}} meson production) and E597 (particle production from hadron-nucleus collisions). Finally, this year has seen an expansion of our involvement with the design of the central tracking detector for the Solenoidal Detector Collaboration (SDC) and an increased role in the governance of the collaboration. Descriptions of these research activities are presented in this report.

  10. High Energy Gas Fracturing Test

    Energy Technology Data Exchange (ETDEWEB)

    Schulte, R.

    2001-02-27

    The Rocky Mountain Oilfield Testing Center (RMOTC) has recently completed two tests of a high-energy gas fracturing system being developed by Western Technologies of Crossville, Tennessee. The tests involved the use of two active wells located at the Naval Petroleum Reserve No. 3 (NPR-3), thirty-five miles north of Casper, Wyoming (See Figure 1). During the testing process the delivery and operational system was enhanced by RMOTC, Western Technologies, and commercial wireline subcontractors. RMOTC has assisted an industrial client in developing their technology for high energy gas fracturing to a commercial level. The modifications and improvements implemented during the technology testing process are instrumental in all field testing efforts at RMOTC. The importance of well selection can also be critical in demonstrating the success of the technology. To date, significant increases in well productivity have been clearly proven in well 63-TPX-10. Gross fluid production was initially raised by a factor of three. Final production rates increased by a factor of six with the use of a larger submersible pump. Well productivity (bbls of fluid per foot of drawdown) increased by a factor of 15 to 20. The above results assume that no mechanical damage has occurred to the casing or cast iron bridge plug which could allow well production from the Tensleep ''B'' sand. In the case of well 61-A-3, a six-fold increase in total fluid production was seen. Unfortunately, the increase is clouded by the water injection into the well that was necessary to have a positive fluid head on the propellant tool. No significant increase in oil production was seen. The tools which were retrieved from both 63-TPX-10 and 61-A-3 indicated a large amount of energy, similar to high gram perforating, had been expended downhole upon the formation face.

  11. HIGH ENERGY GASEOUS DISCHARGE DEVICES

    Science.gov (United States)

    Josephson, V.

    1960-02-16

    The high-energy electrical discharge device described comprises an envelope, a pair of main discharge electrodes supported in opposition in the envelope, and a metallic shell symmetrically disposed around and spaced from the discharge path between the electrodes. The metallic shell comprises a first element of spaced helical turns of metallic material and a second element of spaced helical turns of methllic material insulatedly supported in superposition outside the first element and with the turns overlapping the gap between the turns of the first element.

  12. On the binding energies of excitons in polar quantum well structures in a weak electric field

    Institute of Scientific and Technical Information of China (English)

    Wu Yun-Feng; Liang Xi-Xia; K. K. Bajaj

    2005-01-01

    The binding energies of excitons in quantum well structures subjected to an applied uniform electric field by taking into account the exciton longitudinal optical phonon interaction is calculated. The binding energies and corresponding Stark shifts for Ⅲ-Ⅴ and Ⅱ-Ⅵ compound semiconductor quantum well structures have been numerically computed.The results for GaAs/AlGaAs and ZnCdSe/ZnSe quantum wells are given and discussed. Theoretical results show that the exciton-phonon coupling reduces both the exciton binding energies and the Stark shifts by screening the Coulomb interaction. This effect is observable experimentally and cannot be neglected.

  13. Exciton binding energy in GaAsBiN spherical quantum dot heterostructures

    Science.gov (United States)

    Das, Subhasis; Dhar, S.

    2017-03-01

    The ground state exciton binding energies (EBE) of heavy hole excitons in GaAs1-x-yBixNy - GaAs spherical quantum dots (QD) are calculated using a variational approach under 1s hydrogenic wavefunctions within the framework of effective mass approximation. Both the nitrogen and the bismuth content in the material are found to affect the binding energy, in particular for larger nitrogen content and lower dot radii. Calculations also show that the ground state exciton binding energies of heavy holes increase more at smaller dot sizes as compared to that for the light hole excitons.

  14. Binding Energy of Biexcitons in GaAs Quantum-Well Wires

    Institute of Scientific and Technical Information of China (English)

    LIU Jian-Jun; CHEN Xiao-Fang; LI Shu-Shen

    2004-01-01

    @@ The binding energy of a biexciton in GaAs quantum-well wires is calculated variationally by use ofa two-parameter trial wavefunction and a one-dimensional equivalent potential model. There is no artificial parameter added in our calculation. Our results agree fairly well with the previous results. It is found that the binding energies are closely correlative to the size of wire. The binding energy of biexcitons is smaller than that of neutral bound excitons in GaAs quantum-well wires when the dopant is located at the centre of the wires.

  15. Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

    KAUST Repository

    Zhang, Qianfan

    2011-05-19

    Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.

  16. Probing QCD at high energy

    CERN Document Server

    Voutilainen, Mikko

    2012-01-01

    We review recent experimental work on probing QCD at high $p_{T}$ at the Tevatron and at the LHC. The Tevatron has just finished a long and illustrious career at the forefront of high energy physics, while the LHC now has its physics program in full swing and is producing results at a quick rate in a new energy regime. Many of the LHC measurements extend well into the TeV range, with potential sensitivity to new physics. The experimental systematics at the LHC are also becoming competitive with the Tevatron, making precision measurements of QCD possible. Measurements of inclusive jet, dijet and isolated prompt photon production can be used to test perturbative QCD predictions and to constrain parton distribution functions, as well as to measure the strong coupling constant. More exclusive topologies are used to constrain aspects of parton shower modeling, initial and final state radiation. Interest in boosted heavy resonances has resulted in novel studies of jet mass and subjet structure that also test pertu...

  17. Subsite binding energies of an exo-polygalacturonase using isothermal titration calorimetry

    Energy Technology Data Exchange (ETDEWEB)

    Mertens, Jeffrey A., E-mail: Jeffrey.Mertens@ars.usda.gov [Bioenergy Research Unit, National Center for Agricultural Utilization Research, Agricultural Research Service, U.S. Department of Agriculture, 1815 North University Street, Peoria, IL 61604 (United States); Hector, Ronald E.; Bowman, Michael J. [Bioenergy Research Unit, National Center for Agricultural Utilization Research, Agricultural Research Service, U.S. Department of Agriculture, 1815 North University Street, Peoria, IL 61604 (United States)

    2012-01-10

    Highlights: Black-Right-Pointing-Pointer Thermodynamics of (GalpA){sub n} oligomers binding to an exo-polygalacturonase. Black-Right-Pointing-Pointer Energetics of binding (GalpA){sub n} were determined by ITC. Black-Right-Pointing-Pointer Thermodynamic parameters attributable to individual subsites were determined. - Abstract: Thermodynamic parameters for binding of a series of galacturonic acid oligomers to an exo-polygalacturonase, RPG16 from Rhizopus oryzae, were determined by isothermal titration calorimetry. Binding of oligomers varying in chain length from two to five galacturonic acid residues is an exothermic process that is enthalpically driven and results in extremely tight binding of the substrate to RPG16. Binding energies in combination with prior biochemical data suggests that RPG16 has the potential for five subsites, -1 to +4, with the greatest contribution to binding energies arising from subsite -1/+1. While the enthalpic contribution to binding decreases substantially for subsites +2 to +4, beneficial entropic effects occur in subsites +3 and +4 leading to increased total free energy as the length of oligomer increases. This information will be useful for additional studies in determining the binding contributions of specific amino acids with mutant enzymes.

  18. On the Binding Energy and the Charge Symmetry Breaking in A<=16 Lambda-hypernuclei

    CERN Document Server

    Botta, E; Feliciello, A

    2016-01-01

    Recent achievements in hypernuclear spectroscopy, in particular the determination of the $\\Lambda$-binding energy B$_{\\Lambda}$ by high precision magnetic spectrometry, contributed to stimulate considerably the search for Charge Symmetry Breaking effects in $\\Lambda$-hypernuclei isomultiplets. We have reorganized the results from the FINUDA experiment and we have produced a list of B$_{\\Lambda}$ values for hypernuclei with A$\\leq$16 considering only the data from magnetic spectrometers with an absolute calibration of the energy scale (FINUDA at DA$\\Phi$NE and electroproduction experiments). By comparing them with the corresponding B$_{\\Lambda}$ from the emulsion experiments, we observe that there is a systematic small difference that is taken into account. A synopsis of all the results on B$_{\\Lambda}$ so far published is finally suggested. Several interesting conclusions are drawn, among which the equality within the errors of B$_{\\Lambda}$ for the A=7, 12, 16 isomultiplets, based only on recent spectrometri...

  19. Glycoside hydrolase processivity is directly related to oligosaccharide binding free energy.

    Science.gov (United States)

    Payne, Christina M; Jiang, Wei; Shirts, Michael R; Himmel, Michael E; Crowley, Michael F; Beckham, Gregg T

    2013-12-18

    Many glycoside hydrolase (GH) enzymes act via a processive mechanism whereby an individual carbohydrate polymer chain is decrystallized and hydrolyzed along the chain without substrate dissociation. Despite considerable structural and biochemical studies, a molecular-level theory of processivity that relates directly to structural features of GH enzymes does not exist. Here, we hypothesize that the degree of processivity is directly linked to the ability of an enzyme to decrystallize a polymer chain from a crystal, quantified by the binding free energy of the enzyme to the cello-oligosaccharide. We develop a simple mathematical relationship formalizing this hypothesis to quantitatively relate the binding free energy to experimentally measurable kinetic parameters. We then calculate the absolute ligand binding free energy of cellulose chains to the biologically and industrially important GH Family 7 processive cellulases with free energy perturbation/replica-exchange molecular dynamics. Taken with previous observations, our results suggest that degree of processivity is directly correlated to the binding free energy of cello-oligosaccharide ligands to GH7s. The observed binding free energies also suggest candidate polymer morphologies susceptible to enzyme action when compared to the work required to decrystallize cellulose chains. We posit that the ligand binding free energy is a key parameter in comparing the activity and function of GHs and may offer a molecular-level basis toward a general theory of carbohydrate processivity in GHs and other enzymes able to process linear carbohydrate polymers, such as cellulose and chitin synthases.

  20. Fragmentation cross sections and binding energies of neutron-rich nuclei

    Science.gov (United States)

    Tsang, M. B.; Lynch, W. G.; Friedman, W. A.; Mocko, M.; Sun, Z. Y.; Aoi, N.; Cook, J. M.; Delaunay, F.; Famiano, M. A.; Hui, H.; Imai, N.; Iwasaki, H.; Motobayashi, T.; Niikura, M.; Onishi, T.; Rogers, A. M.; Sakurai, H.; Suzuki, H.; Takeshita, E.; Takeuchi, S.; Wallace, M. S.

    2007-10-01

    An exponential dependence of the fragmentation cross section on the average binding energy is observed and reproduced with a statistical model. The observed functional dependence is robust and allows the extraction of binding energies from measured cross sections. From the systematics of Cu isotope cross sections, the binding energies of Cu76,77,78,79 have been extracted. They are 636.94±0.4,647.1±0.4,651.6±0.4, and 657.8±0.5 MeV, respectively. Specifically, the uncertainty of the binding energy of Cu75 is reduced from 980 keV, as listed in the 2003 mass table of Audi, Wapstra, and Thibault to 400 keV. The predicted cross sections of two near drip-line nuclei, Na39 and Mg40 from the fragmentation of Ca48 are discussed.

  1. In Silico Docking, Molecular Dynamics and Binding Energy Insights into the Bolinaquinone-Clathrin Terminal Domain Binding Site

    Directory of Open Access Journals (Sweden)

    Mohammed K. Abdel-Hamid

    2014-05-01

    Full Text Available Clathrin-mediated endocytosis (CME is a process that regulates selective internalization of important cellular cargo using clathrin-coated vesicles. Perturbation of this process has been linked to many diseases including cancer and neurodegenerative conditions. Chemical proteomics identified the marine metabolite, 2-hydroxy-5-methoxy-3-(((1S,4aS,8aS-1,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ylmethylcyclohexa- 2,5-diene-1,4-dione (bolinaquinone as a clathrin inhibitor. While being an attractive medicinal chemistry target, the lack of data about bolinaquinone’s mode of binding to the clathrin enzyme represents a major limitation for its structural optimization. We have used a molecular modeling approach to rationalize the observed activity of bolinaquinone and to predict its mode of binding with the clathrin terminal domain (CTD. The applied protocol started by global rigid-protein docking followed by flexible docking, molecular dynamics and linear interaction energy calculations. The results revealed the potential of bolinaquinone to interact with various pockets within the CTD, including the clathrin-box binding site. The results also highlight the importance of electrostatic contacts over van der Waals interactions for proper binding between bolinaquinone and its possible binding sites. This study provides a novel model that has the potential to allow rapid elaboration of bolinaquinone analogues as a new class of clathrin inhibitors.

  2. Experimental High Energy Physics Research

    Energy Technology Data Exchange (ETDEWEB)

    Hohlmann, Marcus [Florida Inst. of Technology, Melbourne, FL (United States). Dept. of Physics and Space Sciences

    2016-01-13

    This final report summarizes activities of the Florida Tech High Energy Physics group supported by DOE under grant #DE-SC0008024 during the period June 2012 – March 2015. We focused on one of the main HEP research thrusts at the Energy Frontier by participating in the CMS experiment. We were exploiting the tremendous physics opportunities at the Large Hadron Collider (LHC) and prepared for physics at its planned extension, the High-Luminosity LHC. The effort comprised a physics component with analysis of data from the first LHC run and contributions to the CMS Phase-2 upgrades in the muon endcap system (EMU) for the High-Luminosity LHC. The emphasis of our hardware work was the development of large-area Gas Electron Multipliers (GEMs) for the CMS forward muon upgrade. We built a production and testing site for such detectors at Florida Tech to complement future chamber production at CERN. The first full-scale CMS GE1/1 chamber prototype ever built outside of CERN was constructed at Florida Tech in summer 2013. We conducted two beam tests with GEM prototype chambers at CERN in 2012 and at FNAL in 2013 and reported the results at conferences and in publications. Principal Investigator Hohlmann served as chair of the collaboration board of the CMS GEM collaboration and as co-coordinator of the GEM detector working group. He edited and authored sections of the detector chapter of the Technical Design Report (TDR) for the GEM muon upgrade, which was approved by the LHCC and the CERN Research Board in 2015. During the course of the TDR approval process, the GEM project was also established as an official subsystem of the muon system by the CMS muon institution board. On the physics side, graduate student Kalakhety performed a Z' search in the dimuon channel with the 2011 and 2012 CMS datasets that utilized 20.6 fb⁻¹ of p-p collisions at √s = 8 TeV. For the dimuon channel alone, the 95% CL lower limits obtained on the mass of a Z' resonance are 2770 Ge

  3. A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2005-01-01

    A simple scheme for the estimation of oxygen binding energies on transition metal surface alloys is presented. It is shown that a d-band center model of the alloy surfaces is a convenient and appropriate basis for this scheme; variations in chemical composition, strain effects, and ligand effects...... for the estimation of oxygen binding energies on a wide variety of transition metal alloys. (c) 2005 Elsevier B.V. All rights reserved....

  4. SAAMBE: Webserver to Predict the Charge of Binding Free Energy Caused by Amino Acids Mutations.

    Science.gov (United States)

    Petukh, Marharyta; Dai, Luogeng; Alexov, Emil

    2016-04-12

    Predicting the effect of amino acid substitutions on protein-protein affinity (typically evaluated via the change of protein binding free energy) is important for both understanding the disease-causing mechanism of missense mutations and guiding protein engineering. In addition, researchers are also interested in understanding which energy components are mostly affected by the mutation and how the mutation affects the overall structure of the corresponding protein. Here we report a webserver, the Single Amino Acid Mutation based change in Binding free Energy (SAAMBE) webserver, which addresses the demand for tools for predicting the change of protein binding free energy. SAAMBE is an easy to use webserver, which only requires that a coordinate file be inputted and the user is provided with various, but easy to navigate, options. The user specifies the mutation position, wild type residue and type of mutation to be made. The server predicts the binding free energy change, the changes of the corresponding energy components and provides the energy minimized 3D structure of the wild type and mutant proteins for download. The SAAMBE protocol performance was tested by benchmarking the predictions against over 1300 experimentally determined changes of binding free energy and a Pearson correlation coefficient of 0.62 was obtained. How the predictions can be used for discriminating disease-causing from harmless mutations is discussed. The webserver can be accessed via http://compbio.clemson.edu/saambe_webserver/.

  5. High Energy Efficiency Air Conditioning

    Energy Technology Data Exchange (ETDEWEB)

    Edward McCullough; Patrick Dhooge; Jonathan Nimitz

    2003-12-31

    This project determined the performance of a new high efficiency refrigerant, Ikon B, in a residential air conditioner designed to use R-22. The refrigerant R-22, used in residential and small commercial air conditioners, is being phased out of production in developed countries beginning this year because of concerns regarding its ozone depletion potential. Although a replacement refrigerant, R-410A, is available, it operates at much higher pressure than R-22 and requires new equipment. R-22 air conditioners will continue to be in use for many years to come. Air conditioning is a large part of expensive summer peak power use in many parts of the U.S. Previous testing and computer simulations of Ikon B indicated that it would have 20 - 25% higher coefficient of performance (COP, the amount of cooling obtained per energy used) than R-22 in an air-cooled air conditioner. In this project, a typical new R-22 residential air conditioner was obtained, installed in a large environmental chamber, instrumented, and run both with its original charge of R-22 and then with Ikon B. In the environmental chamber, controlled temperature and humidity could be maintained to obtain repeatable and comparable energy use results. Tests with Ikon B included runs with and without a power controller, and an extended run for several months with subsequent analyses to check compatibility of Ikon B with the air conditioner materials and lubricant. Baseline energy use of the air conditioner with its original R-22 charge was measured at 90 deg F and 100 deg F. After changeover to Ikon B and a larger expansion orifice, energy use was measured at 90 deg F and 100 deg F. Ikon B proved to have about 19% higher COP at 90 deg F and about 26% higher COP at 100 deg F versus R-22. Ikon B had about 20% lower cooling capacity at 90 deg F and about 17% lower cooling capacity at 100 deg F versus R-22 in this system. All results over multiple runs were within 1% relative standard deviation (RSD). All of these

  6. Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies.

    Science.gov (United States)

    Chaudhary, Neha; Aparoy, Polamarasetty

    2017-03-01

    COX-2 is a well-known drug target in inflammatory disorders. COX-1/COX-2 selectivity of NSAIDs is crucial in assessing the gastrointestinal side effects associated with COX-1 inhibition. Celecoxib, rofecoxib, and valdecoxib are well-known specific COX-2 inhibiting drugs. Recently, polmacoxib, a COX-2/CA-II dual inhibitor has been approved by the Korean FDA. These COXIBs have similar structure with diverse activity range. Present study focuses on unraveling the mechanism behind the 10-fold difference in the activities of these sulfonamide-containing COXIBs. In order to obtain insights into their binding with COX-2 at molecular level, molecular dynamics simulations studies, and MM-PBSA approaches were employed. Further, per-residue decomposition of these energies led to the identification of crucial amino acids and interactions contributing to the differential binding of COXIBs. The results clearly indicated that Leu338, Ser339, Arg499, Ile503, Phe504, Val509, and Ser516 (Leu352, Ser353, Arg513, Ile517, Phe518, Val523, and Ser530 in PGHS-1 numbering) were imperative in determining the activity of these COXIBs. The binding energies and energy contribution of various residues were similar in all the three simulations. The results suggest that hydrogen bond interaction between the hydroxyl group of Ser516 and five-membered ring of diarylheterocycles augments the affinity in COXIBs. The SAR of the inhibitors studied and the per-residue energy decomposition values suggested the importance of Ser516. Additionally, the positive binding energy obtained with Arg106 explains the binding of COXIBs in hydrophobic channel deep in the COX-2 active site. The findings of the present work would aid in the development of potent COX-2 inhibitors.

  7. Evaluations of the Absolute and Relative Free Energies for Antidepressant Binding to the Amino Acid Membrane Transporter LeuT with Free Energy Simulations.

    Science.gov (United States)

    Zhao, Chunfeng; Caplan, David A; Noskov, Sergei Yu

    2010-06-08

    The binding of ligands to protein receptors with high affinity and specificity is central to many cellular processes. The quest for the development of computational models capable of accurately evaluating binding affinity remains one of the main goals of modern computational biophysics. In this work, free energy perturbation/molecular dynamics simulations were used to evaluate absolute and relative binding affinity for three different antidepressants to a sodium-dependent membrane transporter, LeuT, a bacterial homologue of human serotonin and dopamine transporters. Dysfunction of these membrane transporters in mammals has been implicated in multiple diseases of the nervous system, including bipolar disorder and depression. Furthermore, these proteins are key targets for antidepressants including fluoxetine (aka Prozac) and tricyclic antidepressants known to block transport activity. In addition to being clinically relevant, this system, where multiple crystal structures are readily available, represents an ideal testing ground for methods used to study the molecular mechanisms of ligand binding to membrane proteins. We discuss possible pitfalls and different levels of approximation required to evaluate binding affinity, such as the dependence of the computed affinities on the strength of constraints and the sensitivity of the computed affinities to the particular partial charges derived from restrained electrostatic potential fitting of quantum mechanics electrostatic potential. Finally, we compare the effects of different constraint schemes on the absolute and relative binding affinities obtained from free energy simulations.

  8. A Unitary Anesthetic Binding Site at High Resolution

    Energy Technology Data Exchange (ETDEWEB)

    Vedula, L. Sangeetha; Brannigan, Grace; Economou, Nicoleta J.; Xi, Jin; Hall, Michael A.; Liu, Renyu; Rossi, Matthew J.; Dailey, William P.; Grasty, Kimberly C.; Klein, Michael L.; Eckenhoff, Roderic G.; Loll, Patrick J.; (Drexel-MED); (UPENN)

    2009-10-21

    Propofol is the most widely used injectable general anesthetic. Its targets include ligand-gated ion channels such as the GABA{sub A} receptor, but such receptor-channel complexes remain challenging to study at atomic resolution. Until structural biology methods advance to the point of being able to deal with systems such as the GABA{sub A} receptor, it will be necessary to use more tractable surrogates to probe the molecular details of anesthetic recognition. We have previously shown that recognition of inhalational general anesthetics by the model protein apoferritin closely mirrors recognition by more complex and clinically relevant protein targets; here we show that apoferritin also binds propofol and related GABAergic anesthetics, and that the same binding site mediates recognition of both inhalational and injectable anesthetics. Apoferritin binding affinities for a series of propofol analogs were found to be strongly correlated with the ability to potentiate GABA responses at GABA{sub A} receptors, validating this model system for injectable anesthetics. High resolution x-ray crystal structures reveal that, despite the presence of hydrogen bond donors and acceptors, anesthetic recognition is mediated largely by van der Waals forces and the hydrophobic effect. Molecular dynamics simulations indicate that the ligands undergo considerable fluctuations about their equilibrium positions. Finally, apoferritin displays both structural and dynamic responses to anesthetic binding, which may mimic changes elicited by anesthetics in physiologic targets like ion channels.

  9. A Unitary Anesthetic Binding Site at High Resolution

    Energy Technology Data Exchange (ETDEWEB)

    L Vedula; G Brannigan; N Economou; J Xi; M Hall; R Liu; M Rossi; W Dailey; K Grasty; et. al.

    2011-12-31

    Propofol is the most widely used injectable general anesthetic. Its targets include ligand-gated ion channels such as the GABA{sub A} receptor, but such receptor-channel complexes remain challenging to study at atomic resolution. Until structural biology methods advance to the point of being able to deal with systems such as the GABA{sub A} receptor, it will be necessary to use more tractable surrogates to probe the molecular details of anesthetic recognition. We have previously shown that recognition of inhalational general anesthetics by the model protein apoferritin closely mirrors recognition by more complex and clinically relevant protein targets; here we show that apoferritin also binds propofol and related GABAergic anesthetics, and that the same binding site mediates recognition of both inhalational and injectable anesthetics. Apoferritin binding affinities for a series of propofol analogs were found to be strongly correlated with the ability to potentiate GABA responses at GABA{sub A} receptors, validating this model system for injectable anesthetics. High resolution x-ray crystal structures reveal that, despite the presence of hydrogen bond donors and acceptors, anesthetic recognition is mediated largely by van der Waals forces and the hydrophobic effect. Molecular dynamics simulations indicate that the ligands undergo considerable fluctuations about their equilibrium positions. Finally, apoferritin displays both structural and dynamic responses to anesthetic binding, which may mimic changes elicited by anesthetics in physiologic targets like ion channels.

  10. A Unitary Anesthetic-Binding Site at High Resolution

    Energy Technology Data Exchange (ETDEWEB)

    Vedula, L.; Brannigan, G; Economou, N; Xi, J; Hall, M; Liu, R; Rossi, M; Dailey, W; Grasty, K; et. al.

    2009-01-01

    Propofol is the most widely used injectable general anesthetic. Its targets include ligand-gated ion channels such as the GABAA receptor, but such receptor-channel complexes remain challenging to study at atomic resolution. Until structural biology methods advance to the point of being able to deal with systems such as the GABA{sub A} receptor, it will be necessary to use more tractable surrogates to probe the molecular details of anesthetic recognition. We have previously shown that recognition of inhalational general anesthetics by the model protein apoferritin closely mirrors recognition by more complex and clinically relevant protein targets; here we show that apoferritin also binds propofol and related GABAergic anesthetics, and that the same binding site mediates recognition of both inhalational and injectable anesthetics. Apoferritin binding affinities for a series of propofol analogs were found to be strongly correlated with the ability to potentiate GABA responses at GABA{sub A} receptors, validating this model system for injectable anesthetics. High resolution x-ray crystal structures reveal that, despite the presence of hydrogen bond donors and acceptors, anesthetic recognition is mediated largely by van der Waals forces and the hydrophobic effect. Molecular dynamics simulations indicate that the ligands undergo considerable fluctuations about their equilibrium positions. Finally, apoferritin displays both structural and dynamic responses to anesthetic binding, which may mimic changes elicited by anesthetics in physiologic targets like ion channels.

  11. Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

    Science.gov (United States)

    Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

    2014-02-01

    The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

  12. High molecular weight polysaccharide that binds and inhibits virus

    Science.gov (United States)

    Konowalchuk, Thomas W

    2014-01-14

    This invention provides a high molecular weight polysaccharide capable of binding to and inhibiting virus and related pharmaceutical formulations and methods on inhibiting viral infectivity and/or pathogenicity, as well as immunogenic compositions. The invention further methods of inhibiting the growth of cancer cells and of ameliorating a symptom of aging. Additionally, the invention provides methods of detecting and/or quantifying and/or isolating viruses.

  13. High molecular weight polysaccharide that binds and inhibits virus

    Energy Technology Data Exchange (ETDEWEB)

    Konowalchuk, Thomas W.; Konowalchuk, Jack

    2017-07-18

    This invention provides a high molecular weight polysaccharide capable of binding to and inhibiting virus and related pharmaceutical formulations and methods of inhibiting viral infectivity and/or pathogenicity, as well as immunogenic compositions. The invention further includes methods of inhibiting the growth of cancer cells and of ameliorating a symptom of aging. Additionally, the invention provides methods of detecting and/or quantifying and/or isolating viruses.

  14. Spin assignments of nuclear levels above the neutron binding energy in $^{88}$Sr

    CERN Multimedia

    Neutron resonances reveal nuclear levels in the highly excited region of the nucleus around the neutron binding energy. Nuclear level density models are therefore usually calibrated to the number of observed levels in neutron-induced reactions. The gamma-ray cascade from the decay of the highly excited compound nucleus state to the ground state show dierences dependent on the initial spin. This results in a dierence in the multiplicity distribution which can be exploited. We propose to use the 4${\\pi}$ total absorption calorimeter (TAC) at the n TOF facility to determine the spins of resonances formed by neutrons incident on a metallic $^{87}$Sr sample by measuring the gamma multiplicity distributions for the resolved resonances. In addition we would like to use the available enriched $^{87}$Sr target for cross section measurements with the C$\\scriptscriptstyle{6}$D$\\scriptscriptstyle{6}$ detector setup.

  15. High sensitivity fluid energy harvester

    CERN Document Server

    Morarka, Amit

    2016-01-01

    An ambient energy harvesting device was design and fabricated. It can harness kinetic energy of rain droplets and low velocity wind flows. The energy converted into electrical energy by using a single device. The technique used by the device was based on the principles of electromagnetic induction and cantilever. Readily available materials were characterized and used for the fabrication of cantilever. Under the laboratory conditions, water droplets having diameter 4mm and wind with speed 0.5m/s were used as the two distinct sources. Without making any changes in the geometry or the materials used, the device was able to convert kinetic energy from both the sources to provide voltage in the range of 0.7-1VAC. The work was conceptualized to provide an autonomous device which can harness energy from both the renewable energy sources.

  16. High Energy Computed Tomographic Inspection of Munitions

    Science.gov (United States)

    2016-11-01

    UNCLASSIFIED UNCLASSIFIED AD-E403 815 Technical Report AREIS-TR-16006 HIGH ENERGY COMPUTED TOMOGRAPHIC INSPECTION OF MUNITIONS...REPORT DATE (DD-MM-YYYY) November 2016 2. REPORT TYPE Final 3. DATES COVERED (From – To) 4. TITLE AND SUBTITLE HIGH ENERGY COMPUTED...otherwise be accomplished by other nondestructive testing methods. 15. SUBJECT TERMS Radiography High energy Computed tomography (CT

  17. Binding Energy of Molecules on Water Ice: Laboratory Measurements and Modeling

    CERN Document Server

    He, Jiao; Vidali, Gianfranco

    2016-01-01

    We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to measure binding energies down to a fraction of 1\\% of a layer, thus making these measurements more appropriate for astrochemistry than the existing values. We found that CO$_2$ forms clusters on np-ASW surface even at very low coverages. The binding energies of N$_2$, CO, O$_2$, and CH$_4$ decrease with coverage in the submonolayer regime. Their values at the low coverage limit are much higher than what is commonly used in gas-grain models. An empirical formula was used to describe the coverage dependence of the binding energies. We used the newly determined binding energy distributions in a simulation of gas-grain chemistry for cold cloud and hot core models. We found that owing to the higher value of desorption energy in the sub-monlayer regime a fraction of all these ice...

  18. Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.

    Science.gov (United States)

    Minh, David D L

    2012-09-14

    A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived. Due to this separation, receptor configurations only need to be sampled once, facilitating the use of binding free energy calculations in virtual screening. Demonstrative calculations on a host-guest system yield good agreement with previous free energy calculations and isothermal titration calorimetry measurements. Implicit ligand theory provides guidance on how to improve existing molecular docking algorithms and insight into the concepts of induced fit and conformational selection in noncovalent macromolecular recognition.

  19. Binding Energy of an Off-Center D- in a Spherical Quantum Dot

    Institute of Scientific and Technical Information of China (English)

    LIU Dong-Ming; XIE Wen-Fang

    2009-01-01

    Using the method of matrix diagonalization, we investigate an off-center D- in a spherical quantum dot (QD) subjected to a parabolic potential confinement. We discuss the effect of the position of an impurity in the QD on the binding energy of the D- system. Furthermore, we compare a negatively charged donor D- with a neutral donor D0 confined by a spherical QD with a parabolic potential. The results have dearly demonstrate the so-called quantum size effect. The binding energy/s dependent on the confining potential hω0 and the impurity ion distance D.

  20. Hypernuclear interactions and the binding energies of and hypernuclei

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R.; Usmani, Q.N.

    1988-01-01

    By use of variational calculations a reasonable hadronic description is obtained of the s-shell hypernuclei, of /sub /ZBe, and of the well depth, with N forces which are consistent with p scattering and which are quite strongly spin-dependent, with reasonable TPE NN forces with strongly repulsive dispersive-type NN forces. For the latter we also consider a spin-dependent version which is somewhat favored by our analysis. /sub /ZBe is treated as a 2ed + system and is significantly overbound, approx. =1 MeV, if only ed ed and ed potentials are used. An ed ed potential obtained from the NN forces nicely accounts for this overbinding. The hypernuclei /sub /WHe and /sub / Be are treated as ed + 2 and 2ed + 2 systems. Use of the /sub / Be event gives approx. =1.5 MeV too little binding for /sub /WHe. The S0 potential obtained from /sub / Be is quite strongly attractive, comparable to the N and also to the NN potential without OPE. 18 refs.

  1. The ANSTO high energy heavy ion microprobe

    Science.gov (United States)

    Siegele, Rainer; Cohen, David D.; Dytlewski, Nick

    1999-10-01

    Recently the construction of the ANSTO High Energy Heavy Ion Microprobe (HIMP) at the 10 MV ANTARES tandem accelerator has been completed. The high energy heavy ion microprobe focuses not only light ions at energies of 2-3 MeV, but is also capable of focusing heavy ions at high energies with ME/ q2 values up to 150 MeV amu and greater. First performance tests and results are reported here.

  2. Theoretical studies on the binding energy of β-sheet models

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In this paper,B3LYP and MP2 methods are used to investigate the binding energy of seventeen antiparallel and parallel β-sheet models. The results indicate that the binding energy obtained from B3LYP calculations is weaker than that obtained from MP2 calculations but the relative binding energy yielded by B3LYP is almost the same as that by MP2. For the antiparallel β-sheets in which two N―H···O═C hydrogen bonds can form either a large hydrogen-bonded ring or a small hydrogen-bonded ring,the binding energy increases obviously when one large ring unit is added,whereas it only changes slightly when one small ring unit is added because of the secondary electrostatic repulsive interaction existing in the small ring unit which is estimated to be about 20 kJ/mol. For the parallel β-sheet models,the binding energy increases almost exactly linearly with the increase of the chain length.

  3. Benchmarking ab initio binding energies of hydrogen-bonded molecular clusters based on FTIR spectroscopy

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Du, Lin; Reiman, Heidi;

    2014-01-01

    Models of formation and growth of atmospheric aerosols are highly dependent on accurate cluster binding energies. These are most often calculated by ab initio electronic structure methods but remain associated with significant uncertainties. We present a computational benchmarking study......) and compare this range to predictions from several widely used electronic structure methods, including five density functionals, Møller-Plesset perturbation theory, and five coupled cluster methods up to CCSDT quality, considering also the D3 dispersion correctional scheme. With some exceptions, we find...... that most electronic structure methods overestimate ΔG°295 K. The effects of vibrational anharmonicity is approximated using scaling factors, reducing ΔG°295 K by ca. 1.8 kJ mol(-1), whereby ΔG°295 K predictions well within the experimental range can be obtained....

  4. High-Energy Astrophysics: An Overview

    Science.gov (United States)

    Fishman, Gerald J.

    2007-01-01

    High-energy astrophysics is the study of objects and phenomena in space with energy densities much greater than that found in normal stars and galaxies. These include black holes, neutron stars, cosmic rays, hypernovae and gamma-ray bursts. A history and an overview of high-energy astrophysics will be presented, including a description of the objects that are observed. Observing techniques, space-borne missions in high-energy astrophysics and some recent discoveries will also be described. Several entirely new types of astronomy are being employed in high-energy astrophysics. These will be briefly described, along with some NASA missions currently under development.

  5. Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

    Science.gov (United States)

    Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

    2016-01-01

    We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations.

  6. Ultra high energy cosmic rays: the highest energy frontier

    CERN Document Server

    Neto, João R T de Mello

    2015-01-01

    Ultra-high energy cosmic rays (UHECRs) are the highest energy messengers of the present universe, with energies up to $10^{20}$ eV. Studies of astrophysical particles (nuclei, electrons, neutrinos and photons) at their highest observed energies have implications for fundamental physics as well as astrophysics. The primary particles interact in the atmosphere and generate extensive air showers. Analysis of those showers enables one not only to estimate the energy, direction and most probable mass of the primary cosmic particles, but also to obtain information about the properties of their hadronic interactions at an energy more than one order of magnitude above that accessible with the current highest energy human-made accelerator. In this contribution we will review the state-of-the-art in UHECRs detection. We will present the leading experiments Pierre Auger Observatory and Telescope Array and discuss the cosmic ray energy spectrum, searches for directional anisotropy, studies of mass composition, the determ...

  7. On the binding energy and the charge symmetry breaking in A ≤ 16 Λ-hypernuclei

    Science.gov (United States)

    Botta, E.; Bressani, T.; Feliciello, A.

    2017-04-01

    In recent years, several experiments using magnetic spectrometers provided high precision results in the field of Hypernuclear Physics. In particular, the accurate determination of the Λ-binding energy, BΛ, contributed to stimulate considerably the discussion about the Charge Symmetry Breaking effect in Λ-hypernuclei isomultiplets. We have reorganized the results from the FINUDA experiment and we have obtained a series of BΛ values for Λ-hypernuclei with A≤ 16 by taking into account data only from magnetic spectrometers implementing an absolute calibration of the energy scale (FINUDA at DAΦNE and electroproduction experiments at JLab and at MaMi). We have then critically revisited the results obtained at KEK by the SKS Collaboration in order to make possible a direct comparison between data from experiments with and without such an absolute energy scale. A synopsis of recent spectrometric measurements of BΛ is presented, including also emulsion experiment results. Several interesting conclusions are drawn, among which the equality within the errors of BΛ for the A = 7 , 12 , 16 isomultiplets, based only on recent spectrometric data. This observation is in nice agreement with a recent theoretical prediction. Ideas for possible new measurements which should improve the present experimental knowledge are finally put forward.

  8. Binding energies of hypernuclei and. lambda. -nuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R.; Usmani, Q.N.

    1985-01-01

    Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of /sup 9/Be hypernuclei with a 2..cap alpha.. + ..lambda.. model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental ..lambda.. separation energies and also of the ..lambda..p scattering can be obtained with reasonable TPE ..lambda..N and ..lambda..NN forces and strongly repulsive dispersive ..lambda..NN forces which are preferred to be spin dependent. We discuss variational calculations for /sup 6/He and /sup 10/Be hypernuclei with ..cap alpha.. + 2..lambda.. and 2..cap alpha.. + 2..lambda.. models, and the results obtained for the ..lambda lambda.. interaction and for /sup 6/He hypernuclei from analysis of /sup 10/Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs.

  9. Dipole Moment and Binding Energy of Water in Proteins from Crystallographic Analysis.

    Science.gov (United States)

    Morozenko, A; Leontyev, I V; Stuchebrukhov, A A

    2014-10-14

    The energetics of water molecules in proteins is studied using the water placement software Dowser. We compared the water position predictions for 14 high-resolution crystal structures of oligopeptide-binding protein (OppA) containing a large number of resolved internal water molecules. From the analysis of the outputs of Dowser with variable parameters and comparison with experimental X-ray data, we derived an estimate of the average dipole moment of water molecules located in the internal cavities of the protein and their binding energies. The water parameters thus obtained from the experimental data are then analyzed within the framework of charge-scaling theory developed recently by this group; the parameters are shown to be in good agreement with the predictions that the theory makes for the dipole moment in a protein environment. The water dipole in the protein environment is found to be much different from that in the bulk and in such models as SPC or TIPnP. The role of charge scaling due to electronic polarizability of the protein is discussed.

  10. Surfing the High Energy Output Branch of Nonlinear Energy Harvesters

    Science.gov (United States)

    Mallick, D.; Amann, A.; Roy, S.

    2016-11-01

    Hysteresis and multistability are fundamental phenomena of driven nonlinear oscillators, which, however, restrict many applications such as mechanical energy harvesting. We introduce an electrical control mechanism to switch from the low to the high energy output branch of a nonlinear energy harvester by exploiting the strong interplay between its electrical and mechanical degrees of freedom. This method improves the energy conversion efficiency over a wide bandwidth in a frequency-amplitude-varying environment using only a small energy budget. The underlying effect is independent of the device scale and the transduction method and is explained using a modified Duffing oscillator model.

  11. Exciton size and binding energy limitations in one-dimensional organic materials

    Energy Technology Data Exchange (ETDEWEB)

    Kraner, S., E-mail: stefan.kraner@iapp.de; Koerner, C.; Leo, K. [Institut für Angewandte Photophysik, Technische Universität Dresden, Dresden (Germany); Scholz, R. [Institut für Angewandte Photophysik, Technische Universität Dresden, Dresden (Germany); Dresden Center of Computational Materials Science, Technische Universität Dresden, D-01062 Dresden (Germany); Plasser, F. [Institute for Theoretical Chemistry, University of Vienna, A-1090 Vienna (Austria)

    2015-12-28

    In current organic photovoltaic devices, the loss in energy caused by the charge transfer step necessary for exciton dissociation leads to a low open circuit voltage, being one of the main reasons for rather low power conversion efficiencies. A possible approach to avoid these losses is to tune the exciton binding energy to a value of the order of thermal energy, which would lead to free charges upon absorption of a photon, and therefore increase the power conversion efficiency towards the Shockley-Queisser limit. We determine the size of the excitons for different organic molecules and polymers by time dependent density functional theory calculations. For optically relevant transitions, the exciton size saturates around 0.7 nm for one-dimensional molecules with a size longer than about 4 nm. For the ladder-type polymer poly(benzimidazobenzophenanthroline), we obtain an exciton binding energy of about 0.3 eV, serving as a lower limit of the exciton binding energy for the organic materials investigated. Furthermore, we show that charge transfer transitions increase the exciton size and thus identify possible routes towards a further decrease of the exciton binding energy.

  12. Distribution of binding energies of a water molecule in the water liquid-vapor interface

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV

    2008-01-01

    Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.

  13. Radii and Binding Energies in Oxygen Isotopes: A Challenge for Nuclear Forces.

    Science.gov (United States)

    Lapoux, V; Somà, V; Barbieri, C; Hergert, H; Holt, J D; Stroberg, S R

    2016-07-29

    We present a systematic study of both nuclear radii and binding energies in (even) oxygen isotopes from the valley of stability to the neutron drip line. Both charge and matter radii are compared to state-of-the-art ab initio calculations along with binding energy systematics. Experimental matter radii are obtained through a complete evaluation of the available elastic proton scattering data of oxygen isotopes. We show that, in spite of a good reproduction of binding energies, ab initio calculations with conventional nuclear interactions derived within chiral effective field theory fail to provide a realistic description of charge and matter radii. A novel version of two- and three-nucleon forces leads to considerable improvement of the simultaneous description of the three observables for stable isotopes but shows deficiencies for the most neutron-rich systems. Thus, crucial challenges related to the development of nuclear interactions remain.

  14. Evaluation of atomic electron binding energies for Monte Carlo particle transport

    CERN Document Server

    Pia, Maria Grazia; Batic, Matej; Begalli, Marcia; Kim, Chan Hyeong; Quintieri, Lina; Saracco, Paolo

    2011-01-01

    A survey of atomic binding energies used by general purpose Monte Carlo systems is reported. Various compilations of these parameters have been evaluated; their accuracy is estimated with respect to experimental data. Their effects on physics quantities relevant to Monte Carlo particle transport are highlighted: X-ray fluorescence emission, electron and proton ionization cross sections, and Doppler broadening in Compton scattering. The effects due to different binding energies are quantified with respect to experimental data. The results of the analysis provide quantitative ground for the selection of binding energies to optimize the accuracy of Monte Carlo simulation in experimental use cases. Recommendations on software design dealing with these parameters and on the improvement of data libraries for Monte Carlo simulation are discussed.

  15. Fragmentation cross-sections and binding energies of neutron-rich nuclei

    CERN Document Server

    Tsang, M B; Friedman, W A; Mocko, M; Sun, Z Y; Aoi, N; Cook, J M; Delaunay, F; Famiano, M A; Hui, H; Imai, N; Iwasaki, H; Motobayashi, T; Niikura, M; Onishi, T; Rogers, A M; Sakuraï, H; Suzuki, H; Takeshita, E; Takeuchi, S; Wallace, M S

    2007-01-01

    An exponential dependence of the fragmentation cross-section on the average binding energy is observed and reproduced with a statistical model. The observed functional dependence is robust and allows the extraction of binding energies from measured cross-sections. From the systematics of 75,77,78,79Cu isotope cross-sections have been extracted. They are 636.94 +/- 0.40 MeV, 647.1 +/- 0.4 MeV, 651.6 +/- 0.4 MeV and 657.8 +/- 0.5 MeV, respectively. Specifically, the uncertainty of the binding energy of 75Cu is reduced from 980 keV (listed value in the 2003 mass table of Audi and Wapstra) to 400 keV. The predicted cross-sections of two near drip-line nuclei, 39Na and 40Mg, from the fragmentation of 48Ca are discussed.

  16. Radii and binding energies in oxygen isotopes: a puzzle for nuclear forces

    CERN Document Server

    Lapoux, V; Barbieri, C; Hergert, H; Holt, J D; Stroberg, R

    2016-01-01

    We present a systematic study of both nuclear radii and binding energies in (even) oxygen isotopes from the valley of stability to the neutron drip line. Both charge and matter radii are compared to state-of-the-art {\\it ab initio} calculations along with binding energy systematics. Experimental matter radii are obtained through a complete evaluation of the available elastic proton scattering data of oxygen isotopes. We show that, in spite of a good reproduction of binding energies, {\\it ab initio} calculations with conventional nuclear interactions derived within chiral effective field theory fail to provide a realistic description of charge and matter radii. A novel version of two- and three-nucleon forces leads to considerable improvement of the simultaneous description of the three observables for stable isotopes, but shows deficiencies for the most neutron-rich systems. Thus, crucial challenges related to the development of nuclear interactions remain.

  17. On high energy tails in inelastic gases

    OpenAIRE

    Lambiotte, R.; Brenig, L.; Salazar, J. M.

    2005-01-01

    We study the formation of high energy tails in a one-dimensional kinetic model for granular gases, the so-called Inelastic Maxwell Model. We introduce a time- discretized version of the stochastic process, and show that continuous time implies larger fluctuations of the particles energies. This is due to a statistical relation between the number of inelastic collisions undergone by a particle and its average energy. This feature is responsible for the high energy tails in the model, as shown ...

  18. Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions.

    Science.gov (United States)

    Singh, Nidhi; Warshel, Arieh

    2010-05-15

    Calculating the absolute binding free energies is a challenging task. Reliable estimates of binding free energies should provide a guide for rational drug design. It should also provide us with deeper understanding of the correlation between protein structure and its function. Further applications may include identifying novel molecular scaffolds and optimizing lead compounds in computer-aided drug design. Available options to evaluate the absolute binding free energies range from the rigorous but expensive free energy perturbation to the microscopic linear response approximation (LRA/beta version) and related approaches including the linear interaction energy (LIE) to the more approximated and considerably faster scaled protein dipoles Langevin dipoles (PDLD/S-LRA version) as well as the less rigorous molecular mechanics Poisson-Boltzmann/surface area (MM/PBSA) and generalized born/surface area (MM/GBSA) to the less accurate scoring functions. There is a need for an assessment of the performance of different approaches in terms of computer time and reliability. We present a comparative study of the LRA/beta, the LIE, the PDLD/S-LRA/beta, and the more widely used MM/PBSA and assess their abilities to estimate the absolute binding energies. The LRA and LIE methods perform reasonably well but require specialized parameterization for the nonelectrostatic term. The PDLD/S-LRA/beta performs effectively without the need of reparameterization. Our assessment of the MM/PBSA is less optimistic. This approach appears to provide erroneous estimates of the absolute binding energies because of its incorrect entropies and the problematic treatment of electrostatic energies. Overall, the PDLD/S-LRA/beta appears to offer an appealing option for the final stages of massive screening approaches.

  19. High Affinity Binding of Indium and Ruthenium Ions by Gastrins.

    Directory of Open Access Journals (Sweden)

    Graham S Baldwin

    Full Text Available The peptide hormone gastrin binds two ferric ions with high affinity, and iron binding is essential for the biological activity of non-amidated forms of the hormone. Since gastrins act as growth factors in gastrointestinal cancers, and as peptides labelled with Ga and In isotopes are increasingly used for cancer diagnosis, the ability of gastrins to bind other metal ions was investigated systematically by absorption spectroscopy. The coordination structures of the complexes were characterized by extended X-ray absorption fine structure (EXAFS spectroscopy. Changes in the absorption of gastrin in the presence of increasing concentrations of Ga3+ were fitted by a 2 site model with dissociation constants (Kd of 3.3 x 10-7 and 1.1 x 10-6 M. Although the absorption of gastrin did not change upon the addition of In3+ ions, the changes in absorbance on Fe3+ ion binding in the presence of indium ions were fitted by a 2 site model with Kd values for In3+ of 6.5 x 10-15 and 1.7 x 10-7 M. Similar results were obtained with Ru3+ ions, although the Kd values for Ru3+ of 2.6 x 10-13 and 1.2 x 10-5 M were slightly larger than observed for In3+. The structures determined by EXAFS all had metal:gastrin stoichiometries of 2:1 but, while the metal ions in the Fe, Ga and In complexes were bridged by a carboxylate and an oxygen with a metal-metal separation of 3.0-3.3 Å, the Ru complex clearly demonstrated a short range Ru-Ru separation, which was significantly shorter, at 2.4 Å, indicative of a metal-metal bond. We conclude that gastrin selectively binds two In3+ or Ru3+ ions, and that the affinity of the first site for In3+ or Ru3+ ions is higher than for ferric ions. Some of the metal ion-gastrin complexes may be useful for cancer diagnosis and therapy.

  20. Protein:Ligand binding free energies: A stringent test for computational protein design.

    Science.gov (United States)

    Druart, Karen; Palmai, Zoltan; Omarjee, Eyaz; Simonson, Thomas

    2016-02-01

    A computational protein design method is extended to allow Monte Carlo simulations where two ligands are titrated into a protein binding pocket, yielding binding free energy differences. These provide a stringent test of the physical model, including the energy surface and sidechain rotamer definition. As a test, we consider tyrosyl-tRNA synthetase (TyrRS), which has been extensively redesigned experimentally. We consider its specificity for its substrate l-tyrosine (l-Tyr), compared to the analogs d-Tyr, p-acetyl-, and p-azido-phenylalanine (ac-Phe, az-Phe). We simulate l- and d-Tyr binding to TyrRS and six mutants, and compare the structures and binding free energies to a more rigorous "MD/GBSA" procedure: molecular dynamics with explicit solvent for structures and a Generalized Born + Surface Area model for binding free energies. Next, we consider l-Tyr, ac- and az-Phe binding to six other TyrRS variants. The titration results are sensitive to the precise rotamer definition, which involves a short energy minimization for each sidechain pair to help relax bad contacts induced by the discrete rotamer set. However, when designed mutant structures are rescored with a standard GBSA energy model, results agree well with the more rigorous MD/GBSA. As a third test, we redesign three amino acid positions in the substrate coordination sphere, with either l-Tyr or d-Tyr as the ligand. For two, we obtain good agreement with experiment, recovering the wildtype residue when l-Tyr is the ligand and a d-Tyr specific mutant when d-Tyr is the ligand. For the third, we recover His with either ligand, instead of wildtype Gln.

  1. High energy hadrons in extensive air showers

    Science.gov (United States)

    Tonwar, S. C.

    1985-01-01

    Experimental data on the high energy hadronic component in extensive air showers of energies approx. 10 to the 14 to 10 to the 16 eV when compared with expectations from Monte Carlo simulations have shown the observed showers to be deficient in high energy hadrons relative to simulated showers. An attempt is made to understand these anomalous features with more accurate comparison of observations with expectations, taking into account the details of the experimental system. Results obtained from this analysis and their implications for the high energy physics of particle interactions at energy approx. 10 to the 15 eV are presented.

  2. Nuclear charge symmetry breaking and the /sup 3/H-/sup 3/He binding energy difference

    Energy Technology Data Exchange (ETDEWEB)

    Brandenburg, R.A.; Chulick, G.S.; Kim, Y.E.; Klepacki, D.J.; Machleidt, R.; Picklesimer, A.; Thaler, R.M.

    1988-02-01

    We study the /sup 3/H- /sup 3/He binding energy difference, taking into account the Coulomb interaction and charge symmetry breaking of the nuclear force consistent with recent NN experimental data. Realistic interactions are generated which describe the charge symmetry violations reflected in the different nucleon-nucleon scattering lengths. The influence of nuclear charge symmetry breaking on the perturbative Coulomb contribution to the /sup 3/He binding energy is discussed. It is shown that the experimental mass difference can be explained by these and theoretical estimates of other known effects.

  3. Nuclear charge symmetry breaking and the 3H-3He binding energy difference

    Science.gov (United States)

    Brandenburg, R. A.; Chulick, G. S.; Kim, Y. E.; Klepacki, D. J.; Machleidt, R.; Picklesimer, A.; Thaler, R. M.

    1988-02-01

    We study the 3H- 3He binding energy difference, taking into account the Coulomb interaction and charge symmetry breaking of the nuclear force consistent with recent NN experimental data. Realistic interactions are generated which describe the charge symmetry violations reflected in the different nucleon-nucleon scattering lengths. The influence of nuclear charge symmetry breaking on the perturbative Coulomb contribution to the 3He binding energy is discussed. It is shown that the experimental mass difference can be explained by these and theoretical estimates of other known effects.

  4. Theory of high-energy messengers

    CERN Document Server

    Dermer, Charles D

    2016-01-01

    Knowledge of the distant high-energy universe comes from photons, ultra-high energy cosmic rays (UHECRs), high-energy neutrinos, and gravitational waves. The theory of high-energy messengers reviewed here focuses on the extragalactic background light at all wavelengths, cosmic rays and magnetic fields in intergalactic space, and neutrinos of extragalactic origin. Comparisons are drawn between the intensities of photons and UHECRs in intergalactic space, and the high-energy neutrinos recently detected with IceCube at about the Waxman-Bahcall flux. Source candidates for UHECRs and high-energy neutrinos are reviewed, focusing on star-forming and radio-loud active galaxies. HAWC and Advanced LIGO are just underway, with much anticipation.

  5. Theory of high-energy messengers

    Science.gov (United States)

    Dermer, Charles D.

    2016-05-01

    Knowledge of the distant high-energy universe comes from photons, ultra-high energy cosmic rays (UHECRs), high-energy neutrinos, and gravitational waves. The theory of high-energy messengers reviewed here focuses on the extragalactic background light at all wavelengths, cosmic rays and magnetic fields in intergalactic space, and neutrinos of extragalactic origin. Comparisons are drawn between the intensities of photons and UHECRs in intergalactic space, and the high-energy neutrinos recently detected with IceCube at about the Waxman-Bahcall flux. Source candidates for UHECRs and high-energy neutrinos are reviewed, focusing on star-forming and radio-loud active galaxies. HAWC and Advanced LIGO are just underway, with much anticipation.

  6. High Energy Sources Observed with OMC

    CERN Document Server

    Risquez, D; Mas-Hesse, J M; Kuulkers, E

    2008-01-01

    The INTEGRAL Optical Monitoring Camera, OMC, has detected many high energy sources. We have obtained V-band fluxes and light curves for their counterparts. In the cases of previously unknown counterparts, we have searched for characteristic variations in optical sources around the high-energy target position. Results about the Galactic Bulge Monitoring, INTEGRAL Gamma-Ray sources (IGR), and other high energy sources are presented.

  7. High-energy electron diffraction and microscopy

    CERN Document Server

    Peng, L M; Whelan, M J

    2011-01-01

    This book provides a comprehensive introduction to high energy electron diffraction and elastic and inelastic scattering of high energy electrons, with particular emphasis on applications to modern electron microscopy. Starting from a survey of fundamental phenomena, the authors introduce the most important concepts underlying modern understanding of high energy electron diffraction. Dynamical diffraction in transmission (THEED) and reflection (RHEED) geometries is treated using ageneral matrix theory, where computer programs and worked examples are provided to illustrate the concepts and to f

  8. Fast Electronics in High-Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Weigand, Clyde

    1958-08-08

    A brief review of fast electronics is given, leading up to the present state of the art. Cherenkov counters in high-energy physics are discussed, including an example of a velocity-selecting Cherenkov counter. An electronic device to aid in aligning external beams from high-energy accelerators is described. A scintillation-counter matrix to identify bubble chamber tracks is discussed. Some remarks on the future development of electronics in high-energy physics experiments are included.

  9. Split School of High Energy Physics 2015

    CERN Document Server

    2015-01-01

    Split School of High Energy Physics 2015 (SSHEP 2015) was held at the Faculty of Electrical Engineering, Mechanical Engineering and Naval Architecture (FESB), University of Split, from September 14 to September 18, 2015. SSHEP 2015 aimed at master and PhD students who were interested in topics pertaining to High Energy Physics. SSHEP 2015 is the sixth edition of the High Energy Physics School. Previous five editions were held at the Department of Physics, University of Sarajevo, Bosnia and Herzegovina.

  10. High Energy Astrophysics Science Archive Research Center

    Data.gov (United States)

    National Aeronautics and Space Administration — The High Energy Astrophysics Science Archive Research Center (HEASARC) is the primary archive for NASA missions dealing with extremely energetic phenomena, from...

  11. High Energy Solid State Laser Research Facility

    Data.gov (United States)

    Federal Laboratory Consortium — A suite of laboratories with advanced spectroscopic and laser equipment, this facility develops materials and techniques for advanced solid state high energy lasers....

  12. Structure and binding energy of the H2S dimer at the CCSD(T) complete basis set limit

    Science.gov (United States)

    Lemke, Kono H.

    2017-06-01

    This study presents results for the binding energy and geometry of the H2S dimer which have been computed using Møller-Plesset perturbation theory (MP2, MP4) and coupled cluster (CCSD, CCSD(T)) calculations with basis sets up to aug-cc-pV5Z. Estimates of De, EZPE, Do, and dimer geometry have been obtained at each level of theory by taking advantage of the systematic convergence behavior toward the complete basis set (CBS) limit. The CBS limit binding energy values of De are 1.91 (MP2), 1.75 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD[T]). The most accurate values for the equilibrium S-S distance rSS (without counterpoise correction) are 4.080 (MP2/aug-cc-pV5Z), 4.131 (MP4/aug-cc-pVQZ), 4.225 (CCSD/aug-cc-pVQZ), and 4.146 Å (CCSD(T)/aug-cc-pVQZ). This study also evaluates the effect of counterpoise correction on the H2S dimer geometry and binding energy. As regards the structure of (H2S)2, MPn, CCSD, and CCSD(T) level values of rSS, obtained by performing geometry optimizations on the counterpoise-corrected potential energy surface, converge systematically to CBS limit values of 4.099 (MP2), 4.146 (MP4), 4.233 (CCSD), and 4.167 Å (CCSD(T)). The corresponding CBS limit values of the equilibrium binding energy De are 1.88 (MP2), 1.76 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD(T)), the latter in excellent agreement with the measured binding energy value of 1.68 ± 0.02 kcal/mol reported by Ciaffoni et al. [Appl. Phys. B 92, 627 (2008)]. Combining CBS electronic binding energies De with EZPE predicted by CCSD(T) vibrational second-order perturbation theory calculations yields Do = 1.08 kcal/mol, which is around 0.6 kcal/mol smaller than the measured value of 1.7 ± 0.3 kcal/mol. Overall, the results presented here demonstrate that the application of high level calculations, in particular CCSD(T), in combination with augmented correlation consistent basis sets provides valuable insight into the structure and energetics of the hydrogen sulfide dimer.

  13. URBox : High tech energy and informal housing

    NARCIS (Netherlands)

    Cuperus, Y.J.; Smets, D.

    2011-01-01

    This paper reports on the URBox concept encompassing the high tech end of solar energy and informal low cost and affordable housing. It aims to contribute to solving the global energy crisis by building solar energy settlements in deserts where land is affordable and sunshine in abundance. First the

  14. URBox : High tech energy and informal housing

    NARCIS (Netherlands)

    Cuperus, Y.J.; Smets, D.

    2011-01-01

    This paper reports on the URBox concept encompassing the high tech end of solar energy and informal low cost and affordable housing. It aims to contribute to solving the global energy crisis by building solar energy settlements in deserts where land is affordable and sunshine in abundance. First the

  15. Optimizing the Binding Energy of Hydrogen on Nanostructured Carbon Materials through Structure Control and Chemical Doping

    Energy Technology Data Exchange (ETDEWEB)

    Jie Liu

    2011-02-01

    The DOE Hydrogen Sorption Center of Excellence (HSCoE) was formed in 2005 to develop materials for hydrogen storage systems to be used in light-duty vehicles. The HSCoE and two related centers of excellence were created as follow-on activities to the DOE Office of Energy Efficiency and Renewable Energy’s (EERE’s) Hydrogen Storage Grand Challenge Solicitation issued in FY 2003. The Hydrogen Sorption Center of Excellence (HSCoE) focuses on developing high-capacity sorbents with the goal to operate at temperatures and pressures approaching ambient and be efficiently and quickly charged in the tank with minimal energy requirements and penalties to the hydrogen fuel infrastructure. The work was directed at overcoming barriers to achieving DOE system goals and identifying pathways to meet the hydrogen storage system targets. To ensure that the development activities were performed as efficiently as possible, the HSCoE formed complementary, focused development clusters based on the following four sorption-based hydrogen storage mechanisms: 1. Physisorption on high specific surface area and nominally single element materials 2. Enhanced H2 binding in Substituted/heterogeneous materials 3. Strong and/or multiple H2 binding from coordinated but electronically unsatruated metal centers 4. Weak Chemisorption/Spillover. As a member of the team, our group at Duke studied the synthesis of various carbon-based materials, including carbon nanotubes and microporous carbon materials with controlled porosity. We worked closely with other team members to study the effect of pore size on the binding energy of hydrogen to the carbon –based materials. Our initial project focus was on the synthesis and purification of small diameter, single-walled carbon nanotubes (SWNTs) with well-controlled diameters for the study of their hydrogen storage properties as a function of diameters. We developed a chemical vapor deposition method that synthesized gram quantities of carbon nanotubes with

  16. Does alpha-helix folding necessarily provide an energy source for the protein-lipid binding?

    Science.gov (United States)

    Gursky, Olga

    2007-01-01

    Lipid-induced alpha-helix folding, which occurs in many lipid surface-binding proteins and peptides such as apolipoproteins and synucleins, has been proposed to provide an energy source for protein-lipid interactions. We propose that in a system comprised of a phospholipid surface and a small polypeptide that is unfolded in solution and binds reversibly to lipid surface, helical folding involves expenditure of free energy as compared to a similar polypeptide that is alpha-helical in solution. This is a consequence of the entropic cost of helix folding that is illustrated in a simple thermodynamic model and exemplifies the general "key-into-lock" paradigm of protein-ligand binding. Even though this simple model does not explicitly address the protein-induced lipid re-arrangement and may not directly apply to large proteins that undergo significant tertiary structural changes upon lipid binding, it suggests that the notion of helix folding as an energy source for lipid binding should be treated with caution.

  17. Binding the mammalian high mobility group protein AT-hook 2 to AT-rich deoxyoligonucleotides: enthalpy-entropy compensation.

    Science.gov (United States)

    Joynt, Suzanne; Morillo, Victor; Leng, Fenfei

    2009-05-20

    HMGA2 is a DNA minor-groove binding protein. We previously demonstrated that HMGA2 binds to AT-rich DNA with very high binding affinity where the binding of HMGA2 to poly(dA-dT)(2) is enthalpy-driven and to poly(dA)poly(dT) is entropy-driven. This is a typical example of enthalpy-entropy compensation. To further study enthalpy-entropy compensation of HMGA2, we used isothermal-titration-calorimetry to examine the interactions of HMGA2 with two AT-rich DNA hairpins: 5'-CCAAAAAAAAAAAAAAAGCCCCCGCTTTTTTTTTTTTTTTGG-3' (FL-AT-1) and 5'-CCATATATATATATATAGCCCCCGCTATATATATATATATGG-3' (FL-AT-2). Surprisingly, we observed an atypical isothermal-titration-calorimetry-binding curve at low-salt aqueous solutions whereby the apparent binding-enthalpy decreased dramatically as the titration approached the end. This unusual behavior can be attributed to the DNA-annealing coupled to the ligand DNA-binding and is eliminated by increasing the salt concentration to approximately 200 mM. At this condition, HMGA2 binding to FL-AT-1 is entropy-driven and to FL-AT-2 is enthalpy-driven. Interestingly, the DNA-binding free energies for HMGA2 binding to both hairpins are almost temperature independent; however, the enthalpy-entropy changes are dependent on temperature, which is another aspect of enthalpy-entropy compensation. The heat capacity change for HMGA2 binding to FL-AT-1 and FL-AT-2 are almost identical, indicating that the solvent displacement and charge-charge interaction in the coupled folding/binding processes for both binding reactions are similar.

  18. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

    Science.gov (United States)

    Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

    2016-06-30

    In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  19. High-Energy Neutrino Interactions

    CERN Multimedia

    2002-01-01

    This experiment studies neutrino interactions in iron at the highest available energies using the narrow-band neutrino beam N3 and the wide-band neutrino beam N1. The basis of the detector is a massive target-calorimeter in which the energy deposited by a neutrino (or antineutrino) is measured by electronic techniques and the momentum of outgoing muons is determined by magnetic deflection. The detector is constructed in the form of a 20 m long iron-cored toroidal magnet, composed of modules of length 70~cm and 90~cm, and of 3.75~m diameter. Drift chambers placed in between each module measure the trajectory of muons from the neutrino interactions. The modules are of three types. The first ten modules are constructed of 2.5~cm iron plates with 20~scintillator planes inserted between the plates. The next five modules are constructed of 5~cm plates with 15~planes of scintillator and the last six modules are constructed of 15~cm plates with 5~planes of scintillators. The total mass of the detector is @=~1400 tons...

  20. Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations

    Science.gov (United States)

    Ngo, Son Tung; Nguyen, Minh Tung; Nguyen, Minh Tho

    2017-05-01

    The absolute binding free energy of an inhibitor to HIV-1 Protease (PR) was determined throughout evaluation of the non-bonded interaction energy difference between the two bound and unbound states of the inhibitor and surrounding molecules by the fast pulling of ligand (FPL) process using non-equilibrium molecular dynamics (NEMD) simulations. The calculated free energy difference terms help clarifying the nature of the binding. Theoretical binding affinities are in good correlation with experimental data, with R = 0.89. The paradigm used is able to rank two inhibitors having the maximum difference of ∼1.5 kcal/mol in absolute binding free energies.

  1. High Energy Density Capacitors Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Capacitor size and reliability are often limiting factors in pulse power, high speed switching, and power management and distribution (PMAD) systems. T/J...

  2. High energy physics in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Month, M.

    1985-10-16

    The US program in high energy physics from 1985 to 1995 is reviewed. The program depends primarily upon work at the national accelerator centers, but includes a modest but diversified nonaccelerator program. Involvement of universities is described. International cooperation in high energy physics is discussed, including the European, Japanese, USSR, and the People's Republic of China's programs. Finally, new facilities needed by the US high energy physics program are discussed, with particular emphasis given to a Superconducting Super Collider for achieving ever higher energies in the 20 TeV range. (LEW)

  3. Increased binding energy of impurities near a semiconductor-vacuum interface

    Energy Technology Data Exchange (ETDEWEB)

    Wijnheijmer, A.P.; Garleff, J.K.; Koenraad, P.M. [PSN, Eindhoven University of Technology (Netherlands); Teichmann, K.; Wenderoth, M.; Loth, S.; Ulbrich, R.G. [IV. Phys. Inst., Georg-August Univ. Goettingen (Germany)

    2008-07-01

    We have recently shown that a STM tip can be used as a tool to manipulate the charge state of individual impurities below the cleavage surface of a semiconductor. This manipulation allowed us to determine the binding energy of single donors and acceptors as a function of their depth (up to 1 nm) below the surface. We found that the binding energy strongly increases near the surface. In the case of a Si-donor in GaAs the binding energy increases continuously from 5.6 meV in the bulk to about 150 meV close to the surface. Our STM techniques also allowed for the determination of the size and shape of the Coulomb field of single ionized donors. We found that the range of the potential is strongly reduced relative to the bulk value. Both the reduced range of the Coulomb potential and the increased binding energy can be related to a reduced dielectric constant and increased effective mass near the surface. We discuss the implications of these findings.

  4. Comparison of experimental and theoretical binding and transition energies in the actinide region. [Review

    Energy Technology Data Exchange (ETDEWEB)

    Krause, M.O.; Nestor, C.W. Jr.

    1977-01-01

    The status of experimental and theoretical binding and transition energy determinations is reviewed extending the comparison between experiment and theory to encompass representative series of data for all actinides. This comprehensive comparison reveals areas where improvements may be indicated, showing whether theoretical treatments including all known contributions to the lowest order would be adequate in all instances. 45 references. (JFP)

  5. Modeling the chemical shift of lanthanide 4f electron binding energies

    NARCIS (Netherlands)

    Dorenbos, P.

    2012-01-01

    Lanthanides in compounds can adopt the tetravalent [Xe]4fn−1 (like Ce4+, Pr4+, Tb4+), the trivalent [Xe]4fn (all lanthanides), or the divalent [Xe]4f n+1 configuration (like Eu2+, Yb2+, Sm2+, Tm2+). The 4f-electron binding energy depends on the charge Q of the lanthanide ion and its chemical environ

  6. The effect of chemical composition and structure on XPS binding energies in zeolites

    NARCIS (Netherlands)

    Gijzeman, O.L.J.; Mens, A.J.M.; Lenthe, J.H. van; Mortier, W.J.; Weckhuysen, B.M.

    2004-01-01

    The effect of the composition and structure of zeolites on the XPS core level binding energies has been studied for a large class of zeolites, viz. FAU, MFI, MOR and LTA with Si:Al ratio chabging from 1 to 160. Also the effect of the difference in the counter ions (Na, K, Rb, Ca, Mg, Ba, La) was

  7. A new interpretation of the proton-neutron bound state The calculation of the binding energy

    CERN Document Server

    Mandache, N

    1996-01-01

    We treat the old problem of the proton-neutron bound state (the deuteron). Using a new concept of incomplete (partial) annihilation process we derive a formula for the binding energy of the deuteron, which does not contain any new constant. Some implications of this new approach are discussed.

  8. Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes.

    Science.gov (United States)

    Miranda, Williams E; Noskov, Sergei Yu; Valiente, Pedro A

    2015-09-28

    In this work, we introduced an improved linear interaction energy (LIE) method parameterization for computations of protein–ligand binding free energies. The protocol, coined LIE-D, builds on the linear relationship between the empirical coefficient γ in the standard LIE scheme and the D parameter, introduced in our work. The D-parameter encompasses the balance (difference) between electrostatic (polar) and van der Waals (nonpolar) energies in protein–ligand complexes. Leave-one-out cross-validation showed that LIE-D reproduced accurately the absolute binding free energies for our training set of protein–ligand complexes ( = 0.92 kcal/mol, SDerror = 0.66 kcal/mol, R(2) = 0.90, QLOO(2) = 0.89, and sPRESS(LOO) = 1.28 kcal/mol). We also demonstrated LIE-D robustness by predicting accurately the binding free energies for three different protein–ligand systems outside the training data set, where the electrostatic and van der Waals interaction energies were calculated with different force fields.

  9. Binding energy referencing for XPS in alkali metal-based battery materials research (I): Basic model investigations

    Energy Technology Data Exchange (ETDEWEB)

    Oswald, S., E-mail: s.oswald@ifw-dresden.de

    2015-10-01

    Highlights: • We point to a not seriously solved conflict in energy scale referencing of Li metal samples in XPS. • Model experiments at Li-, Na-metal and Li-doped HOPG samples were used to classify the effects. • Binding energy shifts up to 3 eV are observed when the alkaline metal is present in metallic state. • A phenomenological explanation based on an electrostatic interaction is suggested. • Consequences for energy scale correction depending on the kind of surface species are followed. - Abstract: For the investigation of chemical changes in Li- and Na-ion battery electrode systems, X-ray photoelectron spectroscopy (XPS) is a well-accepted method. Charge compensation and referencing of the binding energy (BE) scale is necessary to account for the involved mostly non-conducting species. Motivated by a conflict in energy scale referencing of Li-metal samples discussed earlier by several authors, further clarifying experimental results on several Li containing reference materials are presented and extended by similar experiments for Na. When correlating the peak positions of characteristic chemical species in all the different prepared model sample states, there seems to be a systematic deviation in characteristic binding energies of several eV if lithium is present in its metallic state. Similar results were found for sodium. The observations are furthermore confirmed by the implementation of inert artificial energy reference material, such as implanted argon or deposited gold. The behavior is associated with the high reactivity of metallic lithium and a phenomenological explanation is proposed for the understanding of the observations. Consequences for data interpretation in Li-ion battery research will be discussed for various applications in part (II)

  10. Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations.

    Science.gov (United States)

    Jiang, Wei; Roux, Benoît

    2010-07-01

    Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters "lambda" can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor lambda in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the inter-conversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter lambda and the boosting potential, in an extended dual array of coupled lambda- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of T4 lysozyme was calculated. The tests demonstrate that the dual lambda-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.

  11. A Parton Shower for High Energy Jets

    DEFF Research Database (Denmark)

    Andersen, Jeppe Rosenkrantz; Lonnblad, Leif; M. Smillie, Jennifer

    2011-01-01

    We present a method to match the multi-parton states generated by the High Energy Jets Monte Carlo with parton showers generated by the Ariadne program using the colour dipole model. The High Energy Jets program already includes a full resummation of soft divergences. Hence, in the matching...

  12. A Parton Shower for High Energy Jets

    DEFF Research Database (Denmark)

    Andersen, Jeppe Rosenkrantz; Lonnblad, Leif; M. Smillie, Jennifer

    2011-01-01

    We present a method to match the multi-parton states generated by the High Energy Jets Monte Carlo with parton showers generated by the Ariadne program using the colour dipole model. The High Energy Jets program already includes a full resummation of soft divergences. Hence, in the matching...

  13. Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers by in silico molecular docking, molecular dynamics, and binding free energy calculations.

    Science.gov (United States)

    Tripathi, Shubhandra; Kumar, Akhil; Kumar, B Sathish; Negi, Arvind S; Sharma, Ashok

    2016-06-01

    Microtubule stabilizers provide an important mode of treatment via mitotic cell arrest of cancer cells. Recently, we reported two novel neolignans derivatives Cmp10 and Cmp19 showing anticancer activity and working as microtubule stabilizers at micromolar concentrations. In this study, we have explored the binding site, mode of binding, and stabilization by two novel microtubule stabilizers Cmp10 and Cmp19 using in silico molecular docking, molecular dynamics (MD) simulation, and binding free energy calculations. Molecular docking studies were performed to explore the β-tubulin binding site of Cmp10 and Cmp19. Further, MD simulations were used to probe the β-tubulin stabilization mechanism by Cmp10 and Cmp19. Binding affinity was also compared for Cmp10 and Cmp19 using binding free energy calculations. Our docking results revealed that both the compounds bind at Ptxl binding site in β-tubulin. MD simulation studies showed that Cmp10 and Cmp19 binding stabilizes M-loop (Phe272-Val288) residues of β-tubulin and prevent its dynamics, leading to a better packing between α and β subunits from adjacent tubulin dimers. In addition, His229, Ser280 and Gln281, and Arg278, Thr276, and Ser232 were found to be the key amino acid residues forming H-bonds with Cmp10 and Cmp19, respectively. Consequently, binding free energy calculations indicated that Cmp10 (-113.655 kJ/mol) had better binding compared to Cmp19 (-95.216 kJ/mol). This study provides useful insight for better understanding of the binding mechanism of Cmp10 and Cmp19 and will be helpful in designing novel microtubule stabilizers.

  14. High energy physics at UCR

    Energy Technology Data Exchange (ETDEWEB)

    Kernan, A.; Shen, B.C.

    1997-07-01

    The hadron collider group is studying proton-antiproton interactions at the world`s highest collision energy 2 TeV. Data-taking with the D0 detector is in progress at Fermilab and the authors have begun the search for the top quark. S. Wimpenny is coordinating the effort to detect t{bar t} decaying to two leptons, the most readily identifiable channel. At UC Riverside design and testing for a silicon tracker for the D0 upgrade is in progress; a parallel development for the SDC detector at SSC is also underway. The major group effort of the lepton group has been devoted to the OPAL experiment at LEP. They will continue to focus on data-taking to improve the quality and quantity of their data sample. A large number of papers have been published based on approximately 500,000 events taken so far. The authors will concentrate on physics analysis which provides stringent tests of the Standard Model. The authors are continuing participation in the RD5 experiment at the SPS to study muon triggering and tracking. The results of this experiment will provide critical input for the design of the Compact Muon Solenoid experiment being proposed for the LHC. The theory group has been working on problems concerning the possible vilation of e-{mu}-{tau} universality, effective Lagrangians, neutrino physics, as well as quark and lepton mass matrices.

  15. High energy density lithium batteries

    CERN Document Server

    Aifantis, Katerina E; Kumar, R Vasant

    2010-01-01

    Cell phones, portable computers and other electronic devices crucially depend on reliable, compact yet powerful batteries. Therefore, intensive research is devoted to improving performance and reducing failure rates. Rechargeable lithium-ion batteries promise significant advancement and high application potential for hybrid vehicles, biomedical devices, and everyday appliances. This monograph provides special focus on the methods and approaches for enhancing the performance of next-generation batteries through the use of nanotechnology. Deeper understanding of the mechanisms and strategies is

  16. Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics

    Science.gov (United States)

    Bhakat, Soumendranath; Söderhjelm, Pär

    2017-01-01

    The funnel metadynamics method enables rigorous calculation of the potential of mean force along an arbitrary binding path and thereby evaluation of the absolute binding free energy. A problem of such physical paths is that the mechanism characterizing the binding process is not always obvious. In particular, it might involve reorganization of the solvent in the binding site, which is not easily captured with a few geometrically defined collective variables that can be used for biasing. In this paper, we propose and test a simple method to resolve this trapped-water problem by dividing the process into an artificial host-desolvation step and an actual binding step. We show that, under certain circumstances, the contribution from the desolvation step can be calculated without introducing further statistical errors. We apply the method to the problem of predicting host-guest binding free energies in the SAMPL5 blind challenge, using two octa-acid hosts and six guest molecules. For one of the hosts, well-converged results are obtained and the prediction of relative binding free energies is the best among all the SAMPL5 submissions. For the other host, which has a narrower binding pocket, the statistical uncertainties are slightly higher; longer simulations would therefore be needed to obtain conclusive results.

  17. High-Fidelity DNA Sensing by Protein Binding Fluctuations

    CERN Document Server

    Tlusty, Tsvi; Libchaber, Albert; 10.1103/PhysRevLett.93.258103

    2010-01-01

    One of the major functions of RecA protein in the cell is to bind single-stranded DNA exposed upon damage, thereby triggering the SOS repair response.We present fluorescence anisotropy measurements at the binding onset, showing enhanced DNA length discrimination induced by adenosine triphosphate consumption. Our model explains the observed DNA length sensing as an outcome of out-of equilibrium binding fluctuations, reminiscent of microtubule dynamic instability. The cascade architecture of the binding fluctuations is a generalization of the kinetic proofreading mechanism. Enhancement of precision by an irreversible multistage pathway is a possible design principle in the noisy biological environment.

  18. Ultra high energy cosmic rays: the highest energy frontier

    Science.gov (United States)

    de Mello Neto, João R. T.

    2016-04-01

    Ultra-high energy cosmic rays (UHECRs) are the highest energy messengers of the present universe, with energies up to 1020 eV. Studies of astrophysical particles (nuclei, electrons, neutrinos and photons) at their highest observed energies have implications for fundamental physics as well as astrophysics. The primary particles interact in the atmosphere and generate extensive air showers. Analysis of those showers enables one not only to estimate the energy, direction and most probable mass of the primary cosmic particles, but also to obtain information about the properties of their hadronic interactions at an energy more than one order of magnitude above that accessible with the current highest energy human-made accelerator. In this contribution we will review the state-of-the-art in UHECRs detection. We will present the leading experiments Pierre Auger Observatory and Telescope Array and discuss the cosmic ray energy spectrum, searches for directional anisotropy, studies of mass composition, the determination of the number of shower muons (which is sensitive to the shower hadronic interactions) and the proton-air cross section.

  19. New accelerators in high-energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Blewett, J.P.

    1982-01-01

    First, I should like to mention a few new ideas that have appeared during the last few years in the accelerator field. A couple are of importance in the design of injectors, usually linear accelerators, for high-energy machines. Then I shall review some of the somewhat sensational accelerator projects, now in operation, under construction or just being proposed. Finally, I propose to mention a few applications of high-energy accelerators in fields other than high-energy physics. I realize that this is a digression from my title but I hope that you will find it interesting.

  20. CERN and the high energy frontier

    Directory of Open Access Journals (Sweden)

    Tsesmelis Emmanuel

    2014-04-01

    Full Text Available This paper presents the particle physics programme at CERN at the high-energy frontier. Starting from the key open questions in particle physics and the large-scale science facilities existing at CERN, concentrating on the Large Hadron Collider(LHC, this paper goes on to present future possibilities for global projects in high energy physics. The paper presents options for future colliders, all being within the framework of the recently updated European Strategy for Particle Physics, and all of which have a unique value to add to experimental particle physics. The paper concludes by outlining key messages for the way forward for high-energy physics research.

  1. High Energy Physics Research at Louisiana Tech

    Energy Technology Data Exchange (ETDEWEB)

    Sawyer, Lee [Louisiana State Univ., Baton Rouge, LA (United States); Greenwood, Zeno [Louisiana State Univ., Baton Rouge, LA (United States); Wobisch, Marcus [Louisiana State Univ., Baton Rouge, LA (United States)

    2013-06-28

    The goal of this project was to create, maintain, and strengthen a world-class, nationally and internationally recognized experimental high energy physics group at Louisiana Tech University, focusing on research at the energy frontier of collider-based particle physics, first on the DØ experiment and then with the ATLAS experiment, and providing leadership within the US high energy physics community in the areas of jet physics, top quark and charged Higgs decays involving tau leptons, as well as developing leadership in high performance computing.

  2. CERN and the high energy frontier

    Science.gov (United States)

    Tsesmelis, Emmanuel

    2014-04-01

    This paper presents the particle physics programme at CERN at the high-energy frontier. Starting from the key open questions in particle physics and the large-scale science facilities existing at CERN, concentrating on the Large Hadron Collider(LHC), this paper goes on to present future possibilities for global projects in high energy physics. The paper presents options for future colliders, all being within the framework of the recently updated European Strategy for Particle Physics, and all of which have a unique value to add to experimental particle physics. The paper concludes by outlining key messages for the way forward for high-energy physics research.

  3. On the Future High Energy Colliders

    Energy Technology Data Exchange (ETDEWEB)

    Shiltsev, Vladimir [Fermilab

    2015-09-28

    High energy particle colliders have been in the forefront of particle physics for more than three decades. At present the near term US, European and international strategies of the particle physics community are centered on full exploitation of the physics potential of the Large Hadron Collider (LHC) through its high-luminosity upgrade (HL-LHC). A number of the next generation collider facilities have been proposed and are currently under consideration for the medium and far-future of accelerator-based high energy physics. In this paper we offer a uniform approach to evaluation of various accelerators based on the feasibility of their energy reach, performance potential and cost range.

  4. EULEB EUropean high quality Low Energy Buildings

    OpenAIRE

    2006-01-01

    ABSTRACT: The EULEB-Project is intended to supply information to architects and engineers throughout Europe and beyond it. Within the EU it will support the new Energy Directive on Buildings through providing design and engineering details of European public high quality buildings with low energy consumption. By providing a CD containing information on architecture, energy consumption and economical efficiency as well as the comfort of these innovative buildings in use, the lac...

  5. Cosmic absorption of ultra high energy particles

    Science.gov (United States)

    Ruffini, R.; Vereshchagin, G. V.; Xue, S.-S.

    2016-02-01

    This paper summarizes the limits on propagation of ultra high energy particles in the Universe, set up by their interactions with cosmic background of photons and neutrinos. By taking into account cosmic evolution of these backgrounds and considering appropriate interactions we derive the mean free path for ultra high energy photons, protons and neutrinos. For photons the relevant processes are the Breit-Wheeler process as well as the double pair production process. For protons the relevant reactions are the photopion production and the Bethe-Heitler process. We discuss the interplay between the energy loss length and mean free path for the Bethe-Heitler process. Neutrino opacity is determined by its scattering off the cosmic background neutrino. We compute for the first time the high energy neutrino horizon as a function of its energy.

  6. High Energy Processes in Pulsar Wind Nebulae

    CERN Document Server

    Bednarek, W

    2006-01-01

    Young pulsars produce relativistic winds which interact with matter ejected during the supernova explosion and the surrounding interstellar gas. Particles are accelerated to very high energies somewhere in the pulsar winds or at the shocks produced in collisions of the winds with the surrounding medium. As a result of interactions of relativistic leptons with the magnetic field and low energy radiation (of synchrotron origin, thermal, or microwave background), the non-thermal radiation is produced with the lowest possible energies up to $\\sim$100 TeV. The high energy (TeV) gamma-ray emission has been originally observed from the Crab Nebula and recently from several other objects. Recent observations by the HESS Cherenkov telescopes allow to study for the first time morphology of the sources of high energy emission, showing unexpected spectral features. They might be also interpreted as due to acceleration of hadrons. However, theory of particle acceleration in the PWNe and models for production of radiation ...

  7. Free-energy analysis of enzyme-inhibitor binding: aspartic proteinase-pepstatin complexes.

    Science.gov (United States)

    Kalra, P; Das, A; Jayaram, B

    2001-01-01

    Expeditious in silico determinations of the free energies of binding of a series of inhibitors to an enzyme are of immense practical value in structure-based drug design efforts. Some recent advances in the field of computational chemistry have rendered a rigorous thermodynamic treatment of biologic molecules feasible, starting from a molecular description of the biomolecule, solvent, and salt. Pursuing the goal of developing and making available a software for assessing binding affinities, we present here a computationally rapid, albeit elaborate, methodology to estimate and analyze the molecular thermodynamics of enzyme-inhibitor binding with crystal structures as the point of departure. The complexes of aspartic proteinases with seven inhibitors have been adopted for this study. The standard free energy of complexation is considered in terms of a thermodynamic cycle of six distinct steps decomposed into a total of 18 well-defined components. The model we employed involves explicit all-atom accounts of the energetics of electrostatic interactions, solvent screening effects, van der Waals components, and cavitation effects of solvation combined with a Debye-Huckel treatment of salt effects. The magnitudes and signs of the various components are estimated using the AMBER parm94 force field, generalized Born theory, and solvent accessibility measures. Estimates of translational and rotational entropy losses on complexation as well as corresponding changes in the vibrational and configurational entropy are also included. The calculated standard free energies of binding at this stage are within an order of magnitude of the observed inhibition constants and necessitate further improvements in the computational protocols to enable quantitative predictions. Some areas such as inclusion of structural adaptation effects, incorporation of site-dependent amino acid pKa shifts, consideration of the dynamics of the active site for fine-tuning the methodology are easily

  8. Self-consistent determination of fullerene binding energies BE (C+n-C2), n=58ṡ ṡ ṡ44

    Science.gov (United States)

    Wörgötter, R.; Dünser, B.; Scheier, P.; Märk, T. D.; Foltin, M.; Klots, C. E.; Laskin, J.; Lifshitz, C.

    1996-01-01

    Using recently measured accurate relative partial ionization cross section functions for production of the C60 fragment ions C+58 through C+44 by electron impact ionization, we have determined the respective binding energies BE(C+n-C2), with n=58,...,44, using a novel self-consistent procedure. Appearance energies were determined from ionization efficiency curves. Binding energies were calculated from the corresponding appearance energies with the help of the finite heat bath theory. Then using these binding energies we calculated with transition state theory (TST), the corresponding breakdown curves, and compared these calculated ones with the ones derived from the measured cross sections. The good agreement between these breakdown curves proves the consistency of this multistep calculation scheme. As the only free parameter in this procedure is the binding energy C+58-C2, we studied the influence of different transition states chosen in the determination of this binding energy via TST theory and iterative comparison with breakdown curve measurements. Based on this study we can conclude that extremely loose transition states can be confidently excluded, and that somewhat looser transition states than those used earlier result in an upward change of the binding energy of less than 10% yielding an upper limit for the binding energy C+58-C2 of approximately 7.6 eV.

  9. Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

    Science.gov (United States)

    Anatole von Lilienfeld, O.; Tkatchenko, Alexandre

    2010-06-01

    We present numerical estimates of the leading two- and three-body dispersion energy terms in van der Waals interactions for a broad variety of molecules and solids. The calculations are based on London and Axilrod-Teller-Muto expressions where the required interatomic dispersion energy coefficients, C6 and C9, are computed "on the fly" from the electron density. Inter- and intramolecular energy contributions are obtained using the Tang-Toennies (TT) damping function for short interatomic distances. The TT range parameters are equally extracted on the fly from the electron density using their linear relationship to van der Waals radii. This relationship is empiricially determined for all the combinations of He-Xe rare gas dimers, as well as for the He and Ar trimers. The investigated systems include the S22 database of noncovalent interactions, Ar, benzene and ice crystals, bilayer graphene, C60 dimer, a peptide (Ala10), an intercalated drug-DNA model [ellipticine-d(CG)2], 42 DNA base pairs, a protein (DHFR, 2616 atoms), double stranded DNA (1905 atoms), and 12 molecular crystal polymorphs from crystal structure prediction blind test studies. The two- and three-body interatomic dispersion energies are found to contribute significantly to binding and cohesive energies, for bilayer graphene the latter reaches 50% of experimentally derived binding energy. These results suggest that interatomic three-body dispersion potentials should be accounted for in atomistic simulations when modeling bulky molecules or condensed phase systems.

  10. Research in High Energy Physics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Conway, John S.

    2013-08-09

    This final report details the work done from January 2010 until April 2013 in the area of experimental and theoretical high energy particle physics and cosmology at the University of California, Davis.

  11. 1570 nm High Energy Fiber Laser Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR phase I project proposes a single frequency high energy fiber laser for remote sensing. Current state-of-art technologies can not provide all features of...

  12. The evolution of high energy accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Courant, E.D.

    1989-10-01

    In this lecture I would like to trace how high energy particle accelerators have grown from tools used for esoteric small-scale experiments to gigantic projects being hotly debated in Congress as well as in the scientific community.

  13. Organisation of high-energy physics

    CERN Document Server

    Kluyver, J C

    1981-01-01

    Tabulates details of major accelerator laboratories in western Europe, USA, and USSR, and describes the various organisations concerned with high-energy physics. The Dutch organisation uses the NIKHEF laboratory in Amsterdam and cooperates with CERN. (0 refs).

  14. High-Mileage Runners Expend Less Energy

    Science.gov (United States)

    ... news/fullstory_163289.html High-Mileage Runners Expend Less Energy Extra movement seems to lead to changes ... efficient at running compared to those who run less, a new study finds. Jasper Verheul and colleagues ...

  15. High Energy Single Frequency Resonant Amplifier Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR phase I project proposes a single frequency high energy resonant amplifier for remote sensing. Current state-of-art technologies can not provide all...

  16. Studies In Theoretical High Energy Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)

    2017-07-01

    This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.

  17. Binding free energy calculations on E-selectin complexes with sLe(x) oligosaccharide analogs.

    Science.gov (United States)

    Barra, Pabla A; Ribeiro, António J M; Ramos, Maria J; Jiménez, Verónica A; Alderete, Joel B; Fernandes, Pedro A

    2017-01-01

    Molecular dynamics simulations and binding free energy calculations were employed to examine the interaction between E-selectin and six structurally related oligosaccharides including the physiological ligand sialyl Lewis x. Molecular dynamics simulations revealed that sialyl Lewis x and its mimics share a common binding region and similar interactions with E-selectin involving the formation of hydrogen bonds with Glu80, Asn82, Asn83, Arg97, Asn105, Asp106, and Glu107 residues and electrostatic contacts with Ca(2+) and the positively charged Lys111 and Lys 113 residues. Regarding binding free energy calculations, the performance of the rigorous but computationally expensive pathway methods TI, BAR, and MBAR was compared to the less rigorous but faster end-point methods MM/PBSA and MM/GBSA aimed at identifying a suitable approach to deal with the very subtle binding free energy differences within the ligands under study. All methods succeeded in predicting increased binding affinities for sialyl Lewis x analogs compared to the native ligand with absolute errors <1 kcal/mol. The best correlation with experimental data was obtained by TI (r(2)  = 0.84), followed by MBAR (r(2)  = 0.80), BAR (r(2)  = 0.73), MM/PBSA (r(2)  = 0.73) and MM/GBSA (r(2)  = 0.47). These results provide valuable information to increase understanding about E-selectin-oligosaccharide interactions and conduct further research aimed at designing novel ligands targeting this protein. © 2016 John Wiley & Sons A/S.

  18. High-energy cosmic-ray acceleration

    CERN Document Server

    Bustamante, M; de Paula, W; Duarte Chavez, J A; Gago, A M; Hakobyan, H; Jez, P; Monroy Montañez, J A; Ortiz Velasquez, A; Padilla Cabal, F; Pino Rozas, M; Rodriguez Patarroyo, D J; Romeo, G L; Saldaña-Salazar , U J; Velasquez, M; von Steinkirch, M

    2010-01-01

    We briefly review the basics of ultrahigh-energy cosmic-ray acceleration. The Hillas criterion is introduced as a geometrical criterion that must be fulfilled by potential acceleration sites, and energy losses are taken into account in order to obtain a more realistic scenario. The different available acceleration mechanisms are presented, with special emphasis on Fermi shock acceleration and its prediction of a power-law cosmic-ray energy spectrum. We conclude that first-order Fermi acceleration, though not entirely satisfactory, is the most promising mechanism for explaining the ultra-high-energy cosmic-ray flux.

  19. Modelling of binding free energy of targeted nanocarriers to cell surface

    Science.gov (United States)

    Liu, Jin; Ayyaswamy, Portonovo S.; Eckmann, David M.; Radhakrishnan, Ravi

    2014-03-01

    We have developed a numerical model based on Metropolis Monte Carlo and the weighted histogram analysis method that enables the calculation of the absolute binding free energy between functionalized nanocarriers (NC) and endothelial cell (EC) surfaces. The binding affinities are calculated according to the free energy landscapes. The model predictions quantitatively agree with the analogous measurements of specific antibody coated NCs (100 nm in diameter) to intracellular adhesion molecule-1 (ICAM-1) expressing EC surface in in vitro cell culture experiments. The model also enables an investigation of the effects of a broad range of parameters that include antibody surface coverage of NC, glycocalyx in both in vivo and in vitro conditions, shear flow and NC size. Using our model we explore the effects of shear flow and reproduce the shear-enhanced binding observed in equilibrium measurements in collagen-coated tube. Furthermore, our results indicate that the bond stiffness, representing the specific antibody-antigen interaction, significantly impacts the binding affinities. The predictive success of our computational protocol represents a sound quantitative approach for model driven design and optimization of functionalized NC in targeted vascular drug delivery.

  20. Energy-dependent fitness: a quantitative model for the evolution of yeast transcription factor binding sites.

    Science.gov (United States)

    Mustonen, Ville; Kinney, Justin; Callan, Curtis G; Lässig, Michael

    2008-08-26

    We present a genomewide cross-species analysis of regulation for broad-acting transcription factors in yeast. Our model for binding site evolution is founded on biophysics: the binding energy between transcription factor and site is a quantitative phenotype of regulatory function, and selection is given by a fitness landscape that depends on this phenotype. The model quantifies conservation, as well as loss and gain, of functional binding sites in a coherent way. Its predictions are supported by direct cross-species comparison between four yeast species. We find ubiquitous compensatory mutations within functional sites, such that the energy phenotype and the function of a site evolve in a significantly more constrained way than does its sequence. We also find evidence for substantial evolution of regulatory function involving point mutations as well as sequence insertions and deletions within binding sites. Genes lose their regulatory link to a given transcription factor at a rate similar to the neutral point mutation rate, from which we infer a moderate average fitness advantage of functional over nonfunctional sites. In a wider context, this study provides an example of inference of selection acting on a quantitative molecular trait.

  1. Institute for High Energy Density Science

    Energy Technology Data Exchange (ETDEWEB)

    Wootton, Alan [Univ. of Texas, Austin, TX (United States)

    2017-01-13

    The project objective was for the Institute of High Energy Density Science (IHEDS) at the University of Texas at Austin to help grow the High Energy Density (HED) science community, by connecting academia with the Z Facility (Z) and associated staff at Sandia National Laboratories (SNL). IHEDS was originally motivated by common interests and complementary capabilities at SNL and the University of Texas System (UTX), in 2008.

  2. Future of high energy physics some aspects

    CERN Document Server

    Prokofiev, Kirill

    2017-01-01

    This book comprises 26 carefully edited articles with well-referenced and up-to-date material written by many of the leading experts. These articles originated from presentations and dialogues at the second HKUST Institute for Advanced Study Program on High Energy Physics are organized into three aspects, Theory, Accelerator, and Experiment, focusing on in-depth analyses and technical aspects that are essential for the developments and expectations for the future high energy physics.

  3. A unified treatment of high energy interactions

    Energy Technology Data Exchange (ETDEWEB)

    Drescher, H.J.; Werner, K. [Centre National de la Recherche Scientifique, 44 - Nantes (France). Lab. de Physique Subatomique et des Technologies Associees; Hladik, M. [Centre National de la Recherche Scientifique, 44 - Nantes (France). Lab. de Physique Subatomique et des Technologies Associees]|[SAP AG, Berlin (Germany); Ostapchenko, S. [Moscow State Univ. (Russian Federation). Inst. of Nuclear Physics]|[Centre National de la Recherche Scientifique, 44 - Nantes (France). Lab. de Physique Subatomique et des Technologies Associees

    1999-11-01

    It is well known that high energy interactions as different as electron-positron annihilation, deep inelastic lepton-nucleon scattering, proton-proton interactions, and nucleus-nucleus collisions have many features in common. Based upon this observation, a model for all these interactions is constructed which relies on the fundamental hypothesis that the behavior of high energy interactions is universal. (author) 19 refs.

  4. Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

    Science.gov (United States)

    Satpati, Priyadarshi; Clavaguéra, Carine; Ohanessian, Gilles; Simonson, Thomas

    2011-05-26

    Archaeal initiation factor 2 (aIF2) is a protein involved in the initiation of protein biosynthesis. In its GTP-bound, "ON" conformation, aIF2 binds an initiator tRNA and carries it to the ribosome. In its GDP-bound, "OFF" conformation, it dissociates from tRNA. To understand the specific binding of GTP and GDP and its dependence on the ON or OFF conformational state of aIF2, molecular dynamics free energy simulations (MDFE) are a tool of choice. However, the validity of the computed free energies depends on the simulation model, including the force field and the boundary conditions, and on the extent of conformational sampling in the simulations. aIF2 and other GTPases present specific difficulties; in particular, the nucleotide ligand coordinates a divalent Mg(2+) ion, which can polarize the electronic distribution of its environment. Thus, a force field with an explicit treatment of electronic polarizability could be necessary, rather than a simpler, fixed charge force field. Here, we begin by comparing a fixed charge force field to quantum chemical calculations and experiment for Mg(2+):phosphate binding in solution, with the force field giving large errors. Next, we consider GTP and GDP bound to aIF2 and we compare two fixed charge force fields to the recent, polarizable, AMOEBA force field, extended here in a simple, approximate manner to include GTP. We focus on a quantity that approximates the free energy to change GTP into GDP. Despite the errors seen for Mg(2+):phosphate binding in solution, we observe a substantial cancellation of errors when we compare the free energy change in the protein to that in solution, or when we compare the protein ON and OFF states. Finally, we have used the fixed charge force field to perform MDFE simulations and alchemically transform GTP into GDP in the protein and in solution. With a total of about 200 ns of molecular dynamics, we obtain good convergence and a reasonable statistical uncertainty, comparable to the force

  5. Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

    Institute of Scientific and Technical Information of China (English)

    MA, Xiu-Fang; XIAO, Ji-Jun; HUANG, Hui; JU, Xue-Hai; LI, Jin-Shan; XIAO, He-Ming

    2006-01-01

    Molecular dynamics (MD) method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F2314 was increased more greatly than others and the binding energy of TATB/F2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB>TATB/PVDF>TATB/F2311 >TATB/F2314>TATB/PCTFE while the order of detonation velocity is TATB/PVDF<TATB/F2311 <TATB/F2314<TATB/PCTFE<TATB.

  6. On the release of binding energy and accretion power in core collapse-like environments

    CERN Document Server

    Socrates, Aristotle

    2008-01-01

    All accretion models of gamma-ray bursts share a common assumption: accretion power and gravitational binding energy is released and then dissipated locally, with the mass of its origin. This is equivalent to the Shakura-Sunyaev 1973 (SS73) prescription for the dissipation of accretion power and subsequent conversion into radiate output. Since their seminal paper, broadband observations of quasars and black hole X-ray binaries insist that the SS73 prescription cannot wholly describe their behavior. In particular, optically thick black hole accretion flows are almost universally accompanied by coronae whose relative power by far exceeds anything seen in studies of stellar chromospheric and coronal activity. In this note, we briefly discuss the possible repercussions of freeing accretion models of GRBs from the SS73 prescription. Our main conclusion is that the efficiency of converting gravitational binding energy into a GRB power can be increased by an order of magnitude or more.

  7. High Energy Particles in the Solar Corona

    CERN Document Server

    Widom, A; Larsen, L

    2008-01-01

    Collective Ampere law interactions producing magnetic flux tubes piercing through sunspots into and then out of the solar corona allow for low energy nuclear reactions in a steady state and high energy particle reactions if a magnetic flux tube explodes in a violent event such as a solar flare. Filamentous flux tubes themselves are vortices of Ampere currents circulating around in a tornado fashion in a roughly cylindrical geometry. The magnetic field lines are parallel to and largely confined within the core of the vortex. The vortices may thereby be viewed as long current carrying coils surrounding magnetic flux and subject to inductive Faraday and Ampere laws. These laws set the energy scales of (i) low energy solar nuclear reactions which may regularly occur and (ii) high energy electro-weak interactions which occur when magnetic flux coils explode into violent episodic events such as solar flares or coronal mass ejections.

  8. Identifying the nature of high energy Astroparticles

    CERN Document Server

    Mora, Karen Salomé Caballero

    2016-01-01

    High energy Astroparticles include Cosmic Ray, gamma ray and neutrinos, all of them coming from the universe. The origin and production, acceleration and propagation mechanisms of ultrahigh-energy CR (up to $10^{20}$ eV) are still unknown. Knowledge on particle interactions taking place at those energies, useful for studying current theories on particle physics, can be obtained only from measurements of high energy astroparticles. In the present document some techniques on data analysis of mass composition of UHECR with the Pierre Auger Observatory are described. The relevance of the muon component of air showers produced by the primary CR, as well as some low energy simulations of that component, are explained.

  9. Cosmic Physics: The High Energy Frontier

    CERN Document Server

    Stecker, F W

    2003-01-01

    Cosmic rays have been observed up to energies $10^8$ times larger than those of the best particle accelerators. Studies of astrophysical particles (hadrons, neutrinos and photons) at their highest observed energies have implications for fundamental physics as well as astrophysics. Thus, the cosmic high energy frontier is the nexus to new particle physics. This overview discusses recent advances being made in the physics and astrophysics of cosmic rays and cosmic gamma-rays at the highest observed energies as well as the related physics and astrophysics of very high energy cosmic neutrinos. These topics touch on questions of grand unification, violation of Lorentz invariance, as well as Planck scale physics and quantum gravity.

  10. Ultra-High-Energy Cosmic Rays

    CERN Document Server

    Dova, M T

    2015-01-01

    The origin of the ultra high energy cosmic rays (UHECR) with energies above E > 10 17 eV, is still unknown. The discovery of their sources will reveal the engines of the most energetic astrophysical accelerators in the universe. This is a written version of a series of lectures devoted to UHECR at the 2013 CERN-Latin-American School of High-Energy Physics. We present anintroduction to acceleration mechanisms of charged particles to the highest energies in astrophysical objects, their propagation from the sources to Earth, and the experimental techniques for their detection. We also discuss some of the relevant observational results from Telescope Array and Pierre Auger Observatory. These experiments deal with particle interactions at energies orders of magnitude higher than achieved in terrestrial accelerators.

  11. High energy density in multisoliton collisions

    Science.gov (United States)

    Saadatmand, Danial; Dmitriev, Sergey V.; Kevrekidis, Panayotis G.

    2015-09-01

    Solitons are very effective in transporting energy over great distances and collisions between them can produce high energy density spots of relevance to phase transformations, energy localization and defect formation among others. It is then important to study how energy density accumulation scales in multisoliton collisions. In this study, we demonstrate that the maximal energy density that can be achieved in collision of N slowly moving kinks and antikinks in the integrable sine-Gordon field, remarkably, is proportional to N2, while the total energy of the system is proportional to N . This maximal energy density can be achieved only if the difference between the number of colliding kinks and antikinks is minimal, i.e., is equal to 0 for even N and 1 for odd N and if the pattern involves an alternating array of kinks and antikinks. Interestingly, for odd (even) N the maximal energy density appears in the form of potential (kinetic) energy, while kinetic (potential) energy is equal to zero. The results of the present study rely on the analysis of the exact multisoliton solutions for N =1 ,2 , and 3 and on the numerical simulation results for N =4 ,5 ,6 , and 7. The effect of weak Hamiltonian and non-Hamiltonian perturbations on the maximal energy density in multikink collisions is also discussed as well as that of the collision relative phase. Based on these results one can speculate that the soliton collisions in the sine-Gordon field can, in principle, controllably produce very high energy density. This can have important consequences for many physical phenomena described by the Klein-Gordon equations.

  12. Binding Energy of an Exciton in the Quantum Dot Under a Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-nng

    2001-01-01

    The author reports on a calculation of the binding energy of the ground and some excited states of excitons in parabolic quantum dots in the presence of an external magnetic field. Calculations are made by using the method of few-body physics within the effective-mass approximation. The results are obtained for several strength values of the magnetic field as a function of the quantum dot radius.

  13. Binding energies of an exciton in a Gaussian potential quantum dot

    Institute of Scientific and Technical Information of China (English)

    Xie Wen-Fang

    2006-01-01

    In this paper, an exciton trapped by a Gaussian confining potential quantum dot has been investigated. Calculations are made by using the method of numerical diagonalization of Hamiltonian in the effective-mass approximation. The dependences of binding energies of the ground state and the first excited state on the size of the confining potential and the strength of the magnetic field are analysed explicitly.

  14. Energy spectra of cosmic-ray nuclei at high energies

    CERN Document Server

    Ahn, H S; Bagliesi, M G; Barbier, L; Beatty, J J; Bigongiari, G; Brandt, T J; Childers, J T; Conklin, N B; Coutu, S; DuVernois, M A; Ganel, O; Han, J H; Jeon, J A; Kim, K C; Lee, M H; Maestro, P; Malinine, A; Marrocchesi, P S; Minnick, S; Mognet, S I; Nam, S W; Nutter, S; Park, I H; Park, N H; Seo, E S; Sina, R; Walpole, P; Wu, J; Yang, J; Yoon, Y S; Zei, R; Zinn, S Y

    2009-01-01

    We present new measurements of the energy spectra of cosmic-ray (CR) nuclei from the second flight of the balloon-borne experiment Cosmic Ray Energetics And Mass (CREAM). The instrument included different particle detectors to provide redundant charge identification and measure the energy of CRs up to several hundred TeV. The measured individual energy spectra of C, O, Ne, Mg, Si, and Fe are presented up to $\\sim 10^{14}$ eV. The spectral shape looks nearly the same for these primary elements and it can be fitted to an $E^{-2.66 \\pm 0.04}$ power law in energy. Moreover, a new measurement of the absolute intensity of nitrogen in the 100-800 GeV/$n$ energy range with smaller errors than previous observations, clearly indicates a hardening of the spectrum at high energy. The relative abundance of N/O at the top of the atmosphere is measured to be $0.080 \\pm 0.025 $(stat.)$ \\pm 0.025 $(sys.) at $\\sim $800 GeV/$n$, in good agreement with a recent result from the first CREAM flight.

  15. A High Energy Nuclear Database Proposal

    CERN Document Server

    Brown, D A; Brown, David A.; Vogt, Ramona

    2005-01-01

    We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interace. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from the Bevalac, AGS and SPS to RHIC and LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for intertial confinement fusion and target a...

  16. Proposal for a High Energy Nuclear Database

    CERN Document Server

    Vogt, D A B R

    2005-01-01

    We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac, AGS and SPS to RHIC and LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and ...

  17. Binding energy of exciton in a nanowire superlattice in magnetic and electric fields

    Energy Technology Data Exchange (ETDEWEB)

    Galvan-Moya, J E; Gutierrez, W [Escuela de Fisica, Universidad Industrial de Santander, Bucaramanga, Colombia A.A. 678 (Colombia); Moscoso, C, E-mail: edogalvan@gmail.co [Departamento de Fisica, Universidad Nacional de Colombia, Bogota, Colombia A.A. 5997 (Colombia)

    2010-02-01

    We study the binding energy of excitons in a cylindrical GaAs/Ga{sub 1-x}Al{sub x}As nanowire superlattice, embedded in Ga{sub 1-y}Al{sub y}As matrix, in the presence of magnetic and electric fields applied parallel to the growth direction. We express the exciton trial function as a product of one-particle wave functions of the electron and the hole with variationally determined envelope function, which describes the exciton intrinsic properties and depends only on the electron-hole separation. By using a functional derivative technique, we derive a differential equation for this envelope function, which we solve numerically. By varying the wire radius, interwell barrier width and well sizes we obtain binding energies ranging in character from one for strongly coupled superlattice to that for a system of stack of isolated disks. The behaviour of the binding energies and the charge distributions as functions of the interwell coupling, well sizes, and the external fields is consistently described with our simple formalism.

  18. Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

    Directory of Open Access Journals (Sweden)

    Bodee Nutho

    2014-11-01

    Full Text Available In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusion into the β-CD cavity, whilst less binding or even unbinding preference was observed in the complexes where the larger chromone ring is located in the cavity. All MM- and QM-PBSA/GBSA free energy predictions supported the more stable fisetin/β-CD complex of the bound phenyl ring. Van der Waals interaction is the key force in forming the complexes. In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system.

  19. First-principles calculation of core-level binding energy shift in surface chemical processes

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. Its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated.

  20. High stored energy of metallic glasses induced by high pressure

    Science.gov (United States)

    Wang, C.; Yang, Z. Z.; Ma, T.; Sun, Y. T.; Yin, Y. Y.; Gong, Y.; Gu, L.; Wen, P.; Zhu, P. W.; Long, Y. W.; Yu, X. H.; Jin, C. Q.; Wang, W. H.; Bai, H. Y.

    2017-03-01

    Modulating energy states of metallic glasses (MGs) is significant in understanding the nature of glasses and controlling their properties. In this study, we show that high stored energy can be achieved and preserved in bulk MGs by high pressure (HP) annealing, which is a controllable method to continuously alter the energy states of MGs. Contrary to the decrease in enthalpy by conventional annealing at ambient pressure, high stored energy can occur and be enhanced by increasing both annealing temperature and pressure. By using double aberration corrected scanning transmission electron microscopy, it is revealed that the preserved high energy, which is attributed to the coupling effect of high pressure and high temperature, originates from the microstructural change that involves "negative flow units" with a higher atomic packing density compared to that of the elastic matrix of MGs. The results demonstrate that HP-annealing is an effective way to activate MGs into higher energy states, and it may assist in understanding the microstructural origin of high energy states in MGs.

  1. Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of He+9 Cluster

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jian-Ping; GOU Qing-Quan; LI Ping

    2004-01-01

    The formation mechanism for the body-centered cubic structure of He+9 cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy -25.6669 (a.u.) at R = 2.550ao. The binding energy of He+9 with respect to He+ + 8He was calculated to be 0.8857 a.u. This means that the cluster of He+9 may be formed in the body-centered cubic structure of R = 2.55a0.

  2. Alternative Approaches to High Energy Density Fusion

    Science.gov (United States)

    Hammer, J.

    2016-10-01

    This paper explores selected approaches to High Energy Density (HED) fusion, beginning with discussion of ignition requirements at the National Ignition Facility (NIF). The needed improvements to achieve ignition are closely tied to the ability to concentrate energy in the implosion, manifested in the stagnation pressure, Pstag. The energy that must be assembled in the imploded state to ignite varies roughly as Pstag-2, so among other requirements, there is a premium on reaching higher Pstag to achieve ignition with the available laser energy. The U.S. inertial confinement fusion program (ICF) is pursuing higher Pstag on NIF through improvements to capsule stability and symmetry. One can argue that recent experiments place an approximate upper bound on the ultimate ignition energy requirement. Scaling the implosions consistently in spatial, temporal and energy scales shows that implosions of the demonstrated quality ignite robustly at 9-15 times the current energy of NIF. While lasers are unlikely to reach that bounding energy, it appears that pulsed-power sources could plausibly do so, giving a range of paths forward for ICF depending on success in improving energy concentration. In this paper, I show the scaling arguments then discuss topics from my own involvement in HED fusion. The recent Viewfactor experiments at NIF have shed light on both the observed capsule drive deficit and errors in the detailed modelling of hohlraums. The latter could be important factors in the inability to achieve the needed symmetry and energy concentration. The paper then recounts earlier work in Fast Ignition and the uses of pulsed-power for HED and fusion applications. It concludes with a description of a method for improving pulsed-power driven hohlraums that could potentially provide a factor of 10 in energy at NTF-like drive conditions and reach the energy bound for indirect drive ICF.

  3. Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols.

    Science.gov (United States)

    Chakavorty, Arghya; Li, Lin; Alexov, Emil

    2016-10-30

    Macromolecular interactions are essential for understanding numerous biological processes and are typically characterized by the binding free energy. Important component of the binding free energy is the electrostatics, which is frequently modeled via the solutions of the Poisson-Boltzmann Equations (PBE). However, numerous works have shown that the electrostatic component (ΔΔGelec ) of binding free energy is very sensitive to the parameters used and modeling protocol. This prompted some researchers to question the robustness of PBE in predicting ΔΔGelec . We argue that the sensitivity of the absolute ΔΔGelec calculated with PBE using different input parameters and definitions does not indicate PBE deficiency, rather this is what should be expected. We show how the apparent sensitivity should be interpreted in terms of the underlying changes in several numerous and physical parameters. We demonstrate that PBE approach is robust within each considered force field (CHARMM-27, AMBER-94, and OPLS-AA) once the corresponding structures are energy minimized. This observation holds despite of using two different molecular surface definitions, pointing again that PBE delivers consistent results within particular force field. The fact that PBE delivered ΔΔGelec values may differ if calculated with different modeling protocols is not a deficiency of PBE, but natural results of the differences of the force field parameters and potential functions for energy minimization. In addition, while the absolute ΔΔGelec values calculated with different force field differ, their ordering remains practically the same allowing for consistent ranking despite of the force field used. © 2016 Wiley Periodicals, Inc.

  4. Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

    Science.gov (United States)

    Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G

    2016-01-01

    While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes.

  5. Opportunities for high wind energy penetration

    DEFF Research Database (Denmark)

    Tande, J.O.; Hansen, J.C.

    1997-01-01

    Wind power is today a mature technology, which at windy locations, is economically competitive to conventional power generation technologies. This and growing global environmental concerns have led governments to encourage and plan for wind energy development, a typical aim being 10% of electricity...... consumption. The successful operation of the three major power systems of Cape Verde, with a total wind energy penetration of about 15% since December 1994, demonstrates that power systems can be operated with high penetration of wind energy by adding simple control and monitoring systems only. Thorough...... analyses conclude that expanding to even above 15% wind energy penetration in the Cape Verde power systems is economical. Worldwide, numerous locations with favorable wind conditions and power systems similar to the Capeverdean provide good opportunities for installing wind farms and achieving high wind...

  6. Introduction to High-Energy Astrophysics

    Science.gov (United States)

    Rosswog, Stephan; Bruggen, Marcus

    2003-04-01

    High-energy astrophysics covers cosmic phenomena that occur under the most extreme physical conditions. It explores the most violent events in the Universe: the explosion of stars, matter falling into black holes, and gamma-ray bursts - the most luminous explosions since the Big Bang. Driven by a wealth of new observations, the last decade has seen a large leap forward in our understanding of these phenomena. Exploring modern topics of high-energy astrophysics, such as supernovae, neutron stars, compact binary systems, gamma-ray bursts, and active galactic nuclei, this textbook is ideal for undergraduate students in high-energy astrophysics. It is a self-supporting, timely overview of this exciting field of research. Assuming a familiarity with basic physics, it introduces all other concepts, such as gas dynamics or radiation processes, in an instructive way. An extended appendix gives an overview of some of the most important high-energy astrophysics instruments, and each chapter ends with exercises.• New, up-to-date, introductory textbook providing a broad overview of high-energy phenomena and the many advances in our knowledge gained over the last decade • Written especially for undergraduate teaching use, it introduces the necessary physics and includes many exercises • This book fills a valuable niche at the advanced undergraduate level, providing professors with a new modern introduction to the subject

  7. High-Energy Kink Observed in the Electron Dispersion of High-Temperature Cuprate Superconductors

    Science.gov (United States)

    Valla, T.; Kidd, T. E.; Yin, W.-G.; Gu, G. D.; Johnson, P. D.; Pan, Z.-H.; Fedorov, A. V.

    2007-04-01

    Photoemission studies show the presence of a high-energy anomaly in the observed band dispersion for two families of cuprate superconductors, Bi2Sr2CaCu2O8+δ and La2-xBaxCuO4. The anomaly, which occurs at a binding energy of approximately 340 meV, is found to be anisotropic and relatively weakly doping dependent. Scattering from short range or nearest neighbor spin excitations is found to supply an adequate description of the observed phenomena.

  8. Two and three-body interatomic dispersion energy contributions to binding in molecules and solids

    Science.gov (United States)

    von Lilienfeld, Anatole; Tkatchenko, Alexandre

    2010-03-01

    Numerical estimates of the leading two and three body dispersion energy terms in van der Waals (vdW) interactions are presented for a broad variety of molecules and solids. The calculations employ London and Axilrod-Teller-Muto expressions damped at short interatomic distances, where the required interatomic dispersion energy coefficients, C6 and C9, are computed from first-principles. The investigated systems include the S22 database of non-covalent interactions, benzene and ice crystals, bilayer graphene, fullerene dimer, a poly peptide (Ala10), an intercalated drug-DNA model (Ellipticine-d(CG)2), 42 DNA base pairs, a protein (DHFR, 2616 atoms), double stranded DNA (1905 atoms), and molecular crystals from a crystal structure blind test. We find that the 2 and 3-body interatomic dispersion energies contribute significantly to binding and cohesive energies, for some systems they can reach up to 50% of experimental estimates of absolute binding. Our results suggest that interatomic 3-body dispersion potentials should be accounted for in atomistic simulations when modeling bulky molecules or condensed phase systems.

  9. Locating Temporal Functional Dynamics of Visual Short-Term Memory Binding using Graph Modular Dirichlet Energy

    Science.gov (United States)

    Smith, Keith; Ricaud, Benjamin; Shahid, Nauman; Rhodes, Stephen; Starr, John M.; Ibáñez, Augustin; Parra, Mario A.; Escudero, Javier; Vandergheynst, Pierre

    2017-02-01

    Visual short-term memory binding tasks are a promising early marker for Alzheimer’s disease (AD). To uncover functional deficits of AD in these tasks it is meaningful to first study unimpaired brain function. Electroencephalogram recordings were obtained from encoding and maintenance periods of tasks performed by healthy young volunteers. We probe the task’s transient physiological underpinnings by contrasting shape only (Shape) and shape-colour binding (Bind) conditions, displayed in the left and right sides of the screen, separately. Particularly, we introduce and implement a novel technique named Modular Dirichlet Energy (MDE) which allows robust and flexible analysis of the functional network with unprecedented temporal precision. We find that connectivity in the Bind condition is less integrated with the global network than in the Shape condition in occipital and frontal modules during the encoding period of the right screen condition. Using MDE we are able to discern driving effects in the occipital module between 100–140 ms, coinciding with the P100 visually evoked potential, followed by a driving effect in the frontal module between 140–180 ms, suggesting that the differences found constitute an information processing difference between these modules. This provides temporally precise information over a heterogeneous population in promising tasks for the detection of AD.

  10. Absolute binding free energies for octa-acids and guests in SAMPL5

    Science.gov (United States)

    Tofoleanu, Florentina; Lee, Juyong; Pickard, Frank C., IV; König, Gerhard; Huang, Jing; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

    2017-01-01

    As part of the SAMPL5 blind prediction challenge, we calculate the absolute binding free energies of six guest molecules to an octa-acid (OAH) and to a methylated octa-acid (OAMe). We use the double decoupling method via thermodynamic integration (TI) or Hamiltonian replica exchange in connection with the Bennett acceptance ratio (HREM-BAR). We produce the binding poses either through manual docking or by using GalaxyDock-HG, a docking software developed specifically for this study. The root mean square deviations for our most accurate predictions are 1.4 kcal mol-1 for OAH with TI and 1.9 kcal mol-1 for OAMe with HREM-BAR. Our best results for OAMe were obtained for systems with ionic concentrations corresponding to the ionic strength of the experimental solution. The most problematic system contains a halogenated guest. Our attempt to model the σ-hole of the bromine using a constrained off-site point charge, does not improve results. We use results from molecular dynamics simulations to argue that the distinct binding affinities of this guest to OAH and OAMe are due to a difference in the flexibility of the host. We believe that the results of this extensive analysis of host-guest complexes will help improve the protocol used in predicting binding affinities for larger systems, such as protein-substrate compounds.

  11. Binding Energy of an Exciton Bound to Ionized Acceptor in Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2001-01-01

    Binding energiesfor an exciton (X ) trapped in the two-dimensional quantum dot by a negative ion located on the z axis at a distance from the dot plane are calculated by using the method of few-body physics.This configuration is called a barrier (A-,X) center.The dependence of the binding energy of the ground state of the barrier (A-,X)center on the electron-to-hole mass ratio for a few values of the distance d between the fixed negative ion on the z axis and the dot plane is obtained.We find that when d → 0,the barrier (A-,X) center has not any bound state.We also studied the stability and binding energy of the ground state of the barrier (A-,X) center in a parabolic quantum dot as a function of the distance d between the fixed negative ion on the z axis and the dot plane.``

  12. Why is High Energy Physics Lorentz Invariant?

    CERN Document Server

    Afshordi, Niayesh

    2015-01-01

    Despite the tremendous empirical success of equivalence principle, there are several theoretical motivations for existence of a preferred reference frame (or aether) in a consistent theory of quantum gravity. However, if quantum gravity had a preferred reference frame, why would high energy processes enjoy such a high degree of Lorentz symmetry? While this is often considered as an argument against aether, here I provide three independent arguments for why perturbative unitarity (or weak coupling) of the Lorentz-violating effective field theories put stringent constraints on possible observable violations of Lorentz symmetry at high energies. In particular, the interaction with the scalar graviton in a consistent low-energy theory of gravity and a (radiatively and dynamically) stable cosmological framework, leads to these constraints. The violation (quantified by the relative difference in maximum speed of propagation) is limited to $\\lesssim 10^{-10} E({\\rm eV})^{-4}$ (superseding all current empirical bound...

  13. Future high energy colliders symposium. Summary report

    Energy Technology Data Exchange (ETDEWEB)

    Parsa, Z. [Univ. of California, Santa Barbara, CA (United States). Institute for Theoretical Physics]|[Brookhaven National Lab., Upton, CA (United States)

    1996-12-31

    A `Future High Energy Colliders` Symposium was held October 21-25, 1996 at the Institute for Theoretical Physics (ITP) in Santa Barbara. This was one of the 3 symposia hosted by the ITP and supported by its sponsor, the National Science Foundation, as part of a 5 month program on `New Ideas for Particle Accelerators`. The long term program and symposia were organized and coordinated by Dr. Zohreh Parsa of Brookhaven National Laboratory/ITP. The purpose of the symposium was to discuss the future direction of high energy physics by bringing together leaders from the theoretical, experimental and accelerator physics communities. Their talks provided personal perspectives on the physics objectives and the technology demands of future high energy colliders. Collectively, they formed a vision for where the field should be heading and how it might best reach its objectives.

  14. [High Energy Physics: Research in high energy physics]. Annual report, FY 1982

    Energy Technology Data Exchange (ETDEWEB)

    Barish, B C

    1982-12-31

    This report discusses high energy physics research on: Quantum chromodynamics; neutrinos; multiparticle spectrometers; inclusive scattering; Mark III detector; and cascade decays of phi resonances. (LSP)

  15. Probing inter- and intrachain Zhang-Rice excitons in Li2CuO2 and determining their binding energy

    Science.gov (United States)

    Monney, Claude; Bisogni, Valentina; Zhou, Ke-Jin; Kraus, Roberto; Strocov, Vladimir N.; Behr, Günter; Drechsler, Stefan-Ludwig; Rosner, Helge; Johnston, Steve; Geck, Jochen; Schmitt, Thorsten

    2016-10-01

    Cuprate materials, such as those hosting high-temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago, the Zhang-Rice singlet was proposed as a natural quasiparticle in hole-doped cuprates. The occurrence and binding energy of this quasiparticle, consisting of a pair of bound holes with antiparallel spins on the same CuO4 plaquette, depends on the local electronic interactions, which are fundamental quantities for understanding the physics of the cuprates. Here, we employ state-of-the-art resonant inelastic x-ray scattering (RIXS) to probe the correlated physics of the CuO4 plaquettes in the quasi-one-dimensional chain cuprate Li2CuO2 . By tuning the incoming photon energy to the O K edge, we populate bound states related to the Zhang-Rice quasiparticles in the RIXS process. Both intra- and interchain Zhang-Rice singlets are observed and their occurrence is shown to depend on the nearest-neighbor spin-spin correlations, which are readily probed in this experiment. We also extract the binding energy of the Zhang-Rice singlet and identify the Zhang-Rice triplet excitation in the RIXS spectra.

  16. Free-energy component analysis of 40 protein-DNA complexes: a consensus view on the thermodynamics of binding at the molecular level.

    Science.gov (United States)

    Jayaram, B; McConnell, K; Dixit, S B; Das, A; Beveridge, D L

    2002-01-15

    Noncovalent association of proteins to specific target sites on DNA--a process central to gene expression and regulation--has thus far proven to be idiosyncratic and elusive to generalizations on the nature of the driving forces. The spate of structural information on protein--DNA complexes sets the stage for theoretical investigations on the molecular thermodynamics of binding aimed at identifying forces responsible for specific macromolecular recognition. Computation of absolute binding free energies for systems of this complexity transiting from structural information is a stupendous task. Adopting some recent progresses in treating atomic level interactions in proteins and nucleic acids including solvent and salt effects, we have put together an energy component methodology cast in a phenomenological mode and amenable to systematic improvements and developed a computational first atlas of the free energy contributors to binding in approximately 40 protein-DNA complexes representing a variety of structural motifs and functions. Illustrating vividly the compensatory nature of the free energy components contributing to the energetics of recognition for attaining optimal binding, our results highlight unambiguously the roles played by packing, electrostatics including hydrogen bonds, ion and water release (cavitation) in protein-DNA binding. Cavitation and van der Waals contributions without exception favor complexation. The electrostatics is marginally unfavorable in a consensus view. Basic residues on the protein contribute favorably to binding despite the desolvation expense. The electrostatics arising from the acidic and neutral residues proves unfavorable to binding. An enveloping mode of binding to short stretches of DNA makes for a strong unfavorable net electrostatics but a highly favorable van der Waals and cavitation contribution. Thus, noncovalent protein-DNA association is a system-specific fine balancing act of these diverse competing forces. With the

  17. The HESP (High Energy Solar Physics) project

    Science.gov (United States)

    Kai, K.

    1986-01-01

    A project for space observations of solar flares for the coming solar maximum phase is briefly described. The main objective is to make a comprehensive study of high energy phenomena of flares through simultaneous imagings in both hard and soft X-rays. The project will be performed with collaboration from US scientists. The HESP (High Energy Solar Physics) WG of ISAS (Institute of Space and Astronautical Sciences) has extensively discussed future aspects of space observations of high energy phenomena of solar flares based on successful results of the Hinotori mission, and proposed a comprehensive research program for the next solar maximum, called the HESP (SOLAR-A) project. The objective of the HESP project is to make a comprehensive study of both high energy phenomena of flares and quiet structures including pre-flare states, which have been left uncovered by SMM and Hinotori. For such a study simultaneous imagings with better resolutions in space and time in a wide range of energy will be extremely important.

  18. Hyperon binding energy in Λ6He and Λ7He

    Directory of Open Access Journals (Sweden)

    Filikhin Igor

    2016-01-01

    Full Text Available The three-body approach based on the configuration space Faddeev equations for systems of non-identical particles is proposed to describe light hypernuclei (A=6,7, S=-1 with α particle clustering. We focus on the model (α +Λ + n + n for Λ7He hypernucleus for which the first experimental data have been recently reported. New evaluation for hyperon binding energy in Λ7He is done by using a relation between energies of the spin doublet (1−,2− of Λ6He and the Λ7He ground state. Energies of low-lying levels of Λ6He hypernucleus are calculated within the cluster α + Λ + n model.

  19. High Energy Sources Monitored with OMC

    CERN Document Server

    Risquez, D; Caballero-Garcia, M D; Alfonso-Garzon, J; Mas-Hesse, J M

    2008-01-01

    The Optical Monitoring Camera on-board INTEGRAL (OMC) provides Johnson V band photometry of any potentially variable source within its field of view. Taking advantage of the INTEGRAL capabilities allowing the simultaneous observation of different kind of objects in the optical, X and gamma rays bands, we have performed a study of the optical counterparts of different high-energy sources. Up to now, OMC has detected the optical counterpart for more than 100 sources from the High Energy Catalog (Ebisawa et al., 2003). The photometrically calibrated light curves produced by OMC can be accessed through our web portal at: http://sdc.laeff.inta.es/omc

  20. COMPILATION OF CURRENT HIGH ENERGY PHYSICS EXPERIMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Wohl, C.G.; Kelly, R.L.; Armstrong, F.E.; Horne, C.P.; Hutchinson, M.S.; Rittenberg, A.; Trippe, T.G.; Yost, G.P.; Addis, L.; Ward, C.E.W.; Baggett, N.; Goldschmidt-Clermong, Y.; Joos, P.; Gelfand, N.; Oyanagi, Y.; Grudtsin, S.N.; Ryabov, Yu.G.

    1981-05-01

    This is the fourth edition of our compilation of current high energy physics experiments. It is a collaborative effort of the Berkeley Particle Data Group, the SLAC library, and nine participating laboratories: Argonne (ANL), Brookhaven (BNL), CERN, DESY, Fermilab (FNAL), the Institute for Nuclear Study, Tokyo (INS), KEK, Serpukhov (SERP), and SLAC. The compilation includes summaries of all high energy physics experiments at the above laboratories that (1) were approved (and not subsequently withdrawn) before about April 1981, and (2) had not completed taking of data by 1 January 1977. We emphasize that only approved experiments are included.

  1. Strongly Interacting Matter at High Energy Density

    Energy Technology Data Exchange (ETDEWEB)

    McLerran,L.

    2008-09-07

    This lecture concerns the properties of strongly interacting matter (which is described by Quantum Chromodynamics) at very high energy density. I review the properties of matter at high temperature, discussing the deconfinement phase transition. At high baryon density and low temperature, large N{sub c} arguments are developed which suggest that high baryonic density matter is a third form of matter, Quarkyonic Matter, that is distinct from confined hadronic matter and deconfined matter. I finally discuss the Color Glass Condensate which controls the high energy limit of QCD, and forms the low x part of a hadron wavefunction. The Glasma is introduced as matter formed by the Color Glass Condensate which eventually thermalizes into a Quark Gluon Plasma.

  2. Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Pluharova, Eva; Baer, Marcel D.; Mundy, Christopher J.; Schmidt, Burkhard; Jungwirth, Pavel

    2014-07-03

    Understanding specific ion effects on proteins remains a considerable challenge. N-methylacetamide serves as a useful proxy for the protein backbone that can be well characterized both experimentally and theoretically. The spectroscopic signatures in the amide I band reflecting the strength of the interaction of alkali cations and alkali earth dications with the carbonyl group remain difficult to assign and controversial to interpret. Herein, we directly compute the IR shifts corresponding to the binding of either sodium or calcium to aqueous N-methylacetamide using ab initio molecular dynamics simulations. We show that the two cations interact with aqueous N-methylacetamide with different affinities and in different geometries. Since sodium exhibits a weak interaction with the carbonyl group, the resulting amide I band is similar to an unperturbed carbonyl group undergoing aqueous solvation. In contrast, the stronger calcium binding results in a clear IR shift with respect to N-methylacetamide in pure water. Support from the Czech Ministry of Education (grant LH12001) is gratefully acknowledged. EP thanks the International Max-Planck Research School for support and the Alternative Sponsored Fellowship program at Pacific Northwest National Laboratory (PNNL). PJ acknowledges the Praemium Academie award from the Academy of Sciences. Calculations of the free energy profiles were made possible through generous allocation of computer time from the North-German Supercomputing Alliance (HLRN). Calculations of vibrational spectra were performed in part using the computational resources in the National Energy Research Supercomputing Center (NERSC) at Lawrence Berkeley National Laboratory. This work was supported by National Science Foundation grant CHE-0431312. CJM is supported by the U.S. Department of Energy`s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. PNNL is operated for the Department of Energy by Battelle. MDB is

  3. AIScore chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes.

    Science.gov (United States)

    Raub, Stephan; Steffen, Andreas; Kämper, Andreas; Marian, Christel M

    2008-07-01

    In this work we report on a novel scoring function that is based on the LUDI model and focuses on the prediction of binding affinities. AIScore extends the original FlexX scoring function using a chemically diverse set of hydrogen-bonded interactions derived from extensive quantum chemical ab initio calculations. Furthermore, we introduce an algorithmic extension for the treatment of multifurcated hydrogen bonds (XFurcate). Charged and resonance-assisted hydrogen bond energies and hydrophobic interactions as well as a scaling factor for implicit solvation were fitted to experimental data. To this end, we assembled a set of 101 protein-ligand complexes with known experimental binding affinities. Tightly bound water molecules in the active site were considered to be an integral part of the binding pocket. Compared to the original FlexX scoring function, AIScore significantly improves the prediction of the binding free energies of the complexes in their native crystal structures. In combination with XFurcate, AIScore yields a Pearson correlation coefficient of R P = 0.87 on the training set. In a validation run on the PDBbind test set we achieved an R P value of 0.46 for 799 attractively scored complexes, compared to a value of R P = 0.17 and 739 bound complexes obtained with the FlexX original scoring function. The redocking capability of AIScore, on the other hand, does not fully reach the good performance of the original FlexX scoring function. This finding suggests that AIScore should rather be used for postscoring in combination with the standard FlexX incremental ligand construction scheme.

  4. Interdisciplinary Aspects of High-Energy Astrophysics

    CERN Document Server

    Sigl, Guenter

    2011-01-01

    Modern astrophysics, especially at GeV energy scales and above is a typical example where several disciplines meet: The location and distribution of the sources is the domain of astronomy. At distances corresponding to significant redshift cosmological aspects such as the expansion history come into play. Finally, the emission mechanisms and subsequent propagation of produced high energy particles is at least partly the domain of particle physics, in particular if new phenomena beyond the Standard Model are probed that require base lines and/or energies unattained in the laboratory. In this contribution we focus on three examples: Highest energy cosmic rays, tests of the Lorentz symmetry and the search for new light photon-like states in the spectra of active galaxies.

  5. Transverse Diagnostics For High Energy Hadron Colliders

    CERN Document Server

    Castro Carballo, Maria Elena

    2007-01-01

    The Large Hadron Collider (LHC) is a circular synchrotron accelerator that will explore new Physics at the higher energies ever achieved, aiming to find the Higgs boson. The LHC is being built at CERN and by 2007 it will be ready to produce head-on collisions of protons at a centre-of-mass energy of 14 TeV. The employment of superconducting magnets for achieving high energies, the high luminosity required for physics, the limited dynamic aperture and the large energy stored in the beams will make the machine very challenging to operate, especially during the injection process and the energy ramp. Two particular problems will be a high sensitivity to beam losses and a relatively poor field quality requiring the use of many types of magnetic correction elements. This may lead to the inclusion of certain beam measurements in feedback loops, making special demands on the control system. The injection and acceleration of the LHC proton beams without particle losses and emittance blow up will require an accurate co...

  6. Precision timing measurements for high energy photons

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Dustin, E-mail: djanders@caltech.edu [California Institute of Technology, 1200 E California Blvd, Pasadena, CA 91125 (United States); Apreysan, Artur; Bornheim, Adi; Duarte, Javier; Newman, Harvey; Pena, Cristian [California Institute of Technology, 1200 E California Blvd, Pasadena, CA 91125 (United States); Ronzhin, Anatoly [Fermi National Accelerator Laboratory, P.O. Box 500, Batavia, IL 60510 (United States); Spiropulu, Maria; Trevor, Jason; Xie, Si; Zhu, Ren-Yuan [California Institute of Technology, 1200 E California Blvd, Pasadena, CA 91125 (United States)

    2015-07-01

    Particle colliders operating at high luminosities present challenging environments for high energy physics event reconstruction and analysis. We discuss how timing information, with a precision on the order of 10 ps, can aid in the reconstruction of physics events under such conditions. We present calorimeter based timing measurements from test beam experiments in which we explore the ultimate timing precision achievable for high energy photons or electrons of 10 GeV and above. Using a prototype calorimeter consisting of a 1.7×1.7×1.7 cm{sup 3} lutetium–yttrium oxyortho-silicate (LYSO) crystal cube, read out by micro-channel plate photomultipliers, we demonstrate a time resolution of 33.5±2.1 ps for an incoming beam energy of 32 GeV. In a second measurement, using a 2.5×2.5×20 cm{sup 3} LYSO crystal placed perpendicularly to the electron beam, we achieve a time resolution of 59±11 ps using a beam energy of 4 GeV. We also present timing measurements made using a shashlik-style calorimeter cell made of LYSO and tungsten plates, and demonstrate that the apparatus achieves a time resolution of 54±5 ps for an incoming beam energy of 32 GeV.

  7. Precision timing measurements for high energy photons

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Dustin [California Inst. of Technology (CalTech), Pasadena, CA (United States); Apreysan, Artur [California Inst. of Technology (CalTech), Pasadena, CA (United States); Bornheim, Adi [California Inst. of Technology (CalTech), Pasadena, CA (United States); Duarte, Javier [California Inst. of Technology (CalTech), Pasadena, CA (United States); Newman, Harvey [California Inst. of Technology (CalTech), Pasadena, CA (United States); Pena, Cristian [California Inst. of Technology (CalTech), Pasadena, CA (United States); Ronzhin, Anatoly [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Spiropulu, Maria [California Inst. of Technology (CalTech), Pasadena, CA (United States); Trevor, Jason [California Inst. of Technology (CalTech), Pasadena, CA (United States); Xie, Si [California Inst. of Technology (CalTech), Pasadena, CA (United States); Zhu, Ren-Yuan [California Inst. of Technology (CalTech), Pasadena, CA (United States)

    2014-11-21

    Particle colliders operating at high luminosities present challenging environments for high energy physics event reconstruction and analysis. We discuss how timing information, with a precision on the order of 10 ps, can aid in the reconstruction of physics events under such conditions. We present calorimeter based timing measurements from test beam experiments in which we explore the ultimate timing precision achievable for high energy photons or electrons of 10 GeV and above. Using a prototype calorimeter consisting of a 1.7×1.7×1.7 cm3 lutetium–yttrium oxyortho-silicate (LYSO) crystal cube, read out by micro-channel plate photomultipliers, we demonstrate a time resolution of 33.5±2.1 ps for an incoming beam energy of 32 GeV. In a second measurement, using a 2.5×2.5×20 cm3 LYSO crystal placed perpendicularly to the electron beam, we achieve a time resolution of 59±11 ps using a beam energy of 4 GeV. We also present timing measurements made using a shashlik-style calorimeter cell made of LYSO and tungsten plates, and demonstrate that the apparatus achieves a time resolution of 54±5 ps for an incoming beam energy of 32 GeV.

  8. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies

    Science.gov (United States)

    Mackie, Iain D.; DiLabio, Gino A.

    2011-10-01

    absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined.

  9. Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned λ N peptide binds boxB RNA.

    Science.gov (United States)

    Xiao, Xingqing; Hung, Michelle E; Leonard, Joshua N; Hall, Carol K

    2016-10-15

    Our previously developed peptide-design algorithm was improved by adding an energy minimization strategy which allows the amino acid sidechains to move in a broad configuration space during sequence evolution. In this work, the new algorithm was used to generate a library of 21-mer peptides which could substitute for λ N peptide in binding to boxB RNA. Six potential peptides were obtained from the algorithm, all of which exhibited good binding capability with boxB RNA. Atomistic molecular dynamics simulations were then conducted to examine the ability of the λ N peptide and three best evolved peptides, viz. Pept01, Pept26, and Pept28, to bind to boxB RNA. Simulation results demonstrated that our evolved peptides are better at binding to boxB RNA than the λ N peptide. Sequence searches using the old (without energy minimization strategy) and new (with energy minimization strategy) algorithms confirm that the new algorithm is more effective at finding good RNA-binding peptides than the old algorithm. © 2016 Wiley Periodicals, Inc.

  10. Development of a protein-ligand-binding site prediction method based on interaction energy and sequence conservation.

    Science.gov (United States)

    Tsujikawa, Hiroto; Sato, Kenta; Wei, Cao; Saad, Gul; Sumikoshi, Kazuya; Nakamura, Shugo; Terada, Tohru; Shimizu, Kentaro

    2016-09-01

    We present a new method for predicting protein-ligand-binding sites based on protein three-dimensional structure and amino acid conservation. This method involves calculation of the van der Waals interaction energy between a protein and many probes placed on the protein surface and subsequent clustering of the probes with low interaction energies to identify the most energetically favorable locus. In addition, it uses amino acid conservation among homologous proteins. Ligand-binding sites were predicted by combining the interaction energy and the amino acid conservation score. The performance of our prediction method was evaluated using a non-redundant dataset of 348 ligand-bound and ligand-unbound protein structure pairs, constructed by filtering entries in a ligand-binding site structure database, LigASite. Ligand-bound structure prediction (bound prediction) indicated that 74.0 % of predicted ligand-binding sites overlapped with real ligand-binding sites by over 25 % of their volume. Ligand-unbound structure prediction (unbound prediction) indicated that 73.9 % of predicted ligand-binding residues overlapped with real ligand-binding residues. The amino acid conservation score improved the average prediction accuracy by 17.0 and 17.6 points for the bound and unbound predictions, respectively. These results demonstrate the effectiveness of the combined use of the interaction energy and amino acid conservation in the ligand-binding site prediction.

  11. Cosmic ray antiprotons at high energies

    Science.gov (United States)

    Winkler, Martin Wolfgang

    2017-02-01

    Cosmic ray antiprotons provide a powerful tool to probe dark matter annihilations in our galaxy. The sensitivity of this important channel is, however, diluted by sizable uncertainties in the secondary antiproton background. In this work, we improve the calculation of secondary antiproton production with a particular focus on the high energy regime. We employ the most recent collider data and identify a substantial increase of antiproton cross sections with energy. This increase is driven by the violation of Feynman scaling as well as by an enhanced strange hyperon production. The updated antiproton production cross sections are made publicly available for independent use in cosmic ray studies. In addition, we provide the correlation matrix of cross section uncertainties for the AMS-02 experiment. At high energies, the new cross sections improve the compatibility of the AMS-02 data with a pure secondary origin of antiprotons in cosmic rays.

  12. Ultra High Energy Cosmic Rays: Strangelets?

    Institute of Scientific and Technical Information of China (English)

    徐仁新; 吴飞

    2003-01-01

    The conjecture that ultra-high-energy cosmic rays (UHECRs) are actually strangelets is discussed. Besides the reason that strangelets can do as cosmic rays beyond the Greisen-Zatsepin-Kuzmin-cutoff, another argument to support the conjecture is addressed by the study of formation of Te V-scale microscopic black holes when UHECRs bombarding bare strange stars. It is proposed that the exotic quark surface of a bare strange star could be an effective astro-laboratory in the investigations of the extra dimensions and of the detection of ultra-high-energy neutrino fluxes. The flux of neutrinos (and other point-like particles) with energy larger than 2.3 × 1020 eV could be expected to be smaller than 10-26 cm-2 s-1 if there are two extra spatial dimensions.

  13. Binding Energies of Excitons in Square Quantum-Well Wires in the Presence of a Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    张迎涛; 邸冰; 谢尊; 李有成

    2004-01-01

    The binding energies of the ground state of excitons in the GaAs/Ga1-xAlxAs square quantum-well wire in the presence of a magnetic field are investigated by using the variational method. It is assumed that the magnetic field is applied parallel to the axis of the wire. The calculations of the binding energy as a function of the wire size have been performed for infinite and finite confinement potentials. The contribution of the magnetic field makes the binding energy larger obviously, particularly for the wide wire, and the magnetic field is much more pronounced for the binding energy in a square quantum wire than that in a cylindrical quantum wire. The mismatch of effective masses between the well and the barrier is also considered in the calculation.

  14. Addendum: Triton and hypertriton binding energies calculated from SU_6 quark-model baryon-baryon interactions

    CERN Document Server

    Fujiwara, Y; Kohno, M; Miyagawa, K

    2007-01-01

    Previously we calculated the binding energies of the triton and hypertriton, using an SU_6 quark-model interaction derived from a resonating-group method of two baryon clusters. In contrast to the previous calculations employing the energy-dependent interaction kernel, we present new results using a renormalized interaction, which is now energy independent and reserves all the two-baryon data. The new binding energies are slightly smaller than the previous values. In particular the triton binding energy turns out to be 8.14 MeV with a charge-dependence correction of the two-nucleon force, 190 keV, being included. This indicates that about 350 keV is left for the energy which is to be accounted for by three-body forces.

  15. Density Estimation Trees in High Energy Physics

    CERN Document Server

    Anderlini, Lucio

    2015-01-01

    Density Estimation Trees can play an important role in exploratory data analysis for multidimensional, multi-modal data models of large samples. I briefly discuss the algorithm, a self-optimization technique based on kernel density estimation, and some applications in High Energy Physics.

  16. Detecting ultra high energy neutrinos with LOFAR

    NARCIS (Netherlands)

    Mevius, M.; Buitink, S.; Falcke, H.; Horandel, J.; James, C. W.; McFadden, R.; Scholten, O.; Singh, K.; Stappers, B.; ter Veen, S.

    2012-01-01

    The NuMoon project aims to detect signals of Ultra High Energy (UHE) Cosmic Rays with radio telescopes on Earth using the Lunar Cherenkov technique at low frequencies (similar to 150 MHz). The advantage of using low frequencies is the much larger effective detecting volume, with as trade-off the cut

  17. Technology arising from High-Energy Physics

    CERN Multimedia

    1974-01-01

    An exibition was held as a part of the Meeting on Technology arising from High- Energy Physics (24-26 April 1974). The Proceedings (including a list of stands) were published as Yellow Report, CERN 74-9, vol. 1-2.

  18. High-Energy Physics: Exit America?

    CERN Multimedia

    Seife, Charles

    2005-01-01

    Budget cuts and cancellations threaten to end U.S. exploration of the particle frontier. Fermilab's Tevatron, due to shut down around 200, could be the last large particle accelerator in the United States; the Large Hadron Collider in Geneva should ensure European dominance of high-energy physics (3 pages)

  19. Prediction of binding free energy for adsorption of antimicrobial peptide lactoferricin B on a POPC membrane

    Science.gov (United States)

    Vivcharuk, Victor; Tomberli, Bruno; Tolokh, Igor S.; Gray, C. G.

    2008-03-01

    Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05±0.39kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics.

  20. High molecular weight kininogen binds to laminin--characterization and kinetic analysis

    DEFF Research Database (Denmark)

    Schousboe, Inger; Nystrøm, Birthe

    2009-01-01

    proteins laminin, but not to vitronectin or fibronectin coated on microtiter plates. The binding to laminin was Zn2+ independent. However, at low but not at high concentrations of albumin, Zn2+ increased the affinity for the binding by abolishing an inhibitory effect of Ca2+. Recombinant human kininostatin...... encompassing the amino acid sequence, Arg439-Ser532 but not the endothelial cell binding peptide sequence (His479-His498; HKH20) within kininostatin inhibited the binding of HKa to laminin. This established that the amino acid sequence Arg439-Lys478 in domain 5 of HK is of importance for its binding to laminin....... Extensive proteolytic cleavage of HK and HKa with kallikrein abolished the binding to laminin, releasing a 12 kDa anti-kininostatin reacting peptide. On the basis of these results, we propose that the binding of HK to laminin is a primary event, which secures proper localization of the cleavage products...

  1. High-energy, high-rate materials processing

    Science.gov (United States)

    Marcus, H. L.; Bourell, D. L.; Eliezer, Z.; Persad, C.; Weldon, W.

    1987-12-01

    The increasingly available range of pulsed-power, high energy kinetic storage devices, such as low-inductance pulse-forming networks, compulsators, and homopolar generators, is presently considered as a basis for industrial high energy/high rate (HEHR) processing to accomplish shock hardening, drilling, rapid surface alloying and melting, welding and cutting, transformation hardening, and cladding and surface melting in metallic materials. Time-temperature-transformation concepts furnish the basis for a fundamental understanding of the potential advantages of this direct pulsed power processing. Attention is given to the HEHR processing of a refractory molybdenum alloy, a nickel-base metallic glass, tungsten, titanium aluminides, and metal-matrix composites.

  2. High energy bosons do not propagate

    Energy Technology Data Exchange (ETDEWEB)

    Kurkov, M.A., E-mail: Kurkov@na.infn.it [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN, Sezione di Napoli (Italy); Lizzi, Fedele, E-mail: fedele.lizzi@na.infn.it [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN, Sezione di Napoli (Italy); Departament de Estructura i Constituents de la Matèria, Institut de Ciéncies del Cosmos, Universitat de Barcelona, Barcelona, Catalonia (Spain); Vassilevich, Dmitri, E-mail: dvassil@gmail.com [CMCC, Universidade Federal do ABC, Santo André, S.P. (Brazil)

    2014-04-04

    We discuss the propagation of bosons (scalars, gauge fields and gravitons) at high energy in the context of the spectral action. Using heat kernel techniques, we find that in the high-momentum limit the quadratic part of the action does not contain positive powers of the derivatives. We interpret this as the fact that the two-point Green functions vanish for nearby points, where the proximity scale is given by the inverse of the cutoff.

  3. Evolution of Structure in Nuclei: Meditation by Sub-Shell Modifications and Relation to Binding Energies

    Science.gov (United States)

    Casten, R. F.; Cakirli, R. B.

    2009-03-01

    Understanding the development of configuration mixing, coherence, collectivity, and deformation in nuclei is one of the crucial challenges in nuclear structure physics, and one which has become all the more important with the advent of next generation facilities for the study of exotic nuclei. We will discuss recent work on phase/shape transitional behavior in nuclei, and the role of changes in sub-shell structure in mediating such transitional regions. We will also discuss a newly found, much deeper, link between nuclear structure and nuclear binding energies.

  4. Fabrication of CuCl quantum dots and the size dependence of the biexciton binding energy

    CERN Document Server

    Park, S T; Kim, H Y; Kim, I G

    2000-01-01

    We fabricated CuCl quantum dots (QDs) in an aluminoborosilicate glass matrix. The photoluminescence of the CuCl QDs was surveyed by using the band-to-band excitation and the site selective luminescence methods. The excitation density dependence of the exciton and the biexciton luminescence was measured, and the saturation effects of the luminescence intensities were observed. The biexciton binding energies measured using the site selective luminescence method increased with decreasing QD size. The data were well fitted by a function resulting from the numerical matrix-diagonalization method.

  5. Study of the energy response of high pressure ionization chamber for high energy gamma-ray

    Institute of Scientific and Technical Information of China (English)

    HUA Zheng-Dong; XU Xun-Jiang; WANG Jian-Hua; LIU Shu-Dong; LI Jian-Ping

    2008-01-01

    The energy response calibration of the commonly used high pressure ionization chamber is very difficult to obtain when the gamma-ray energy is more than 3 MeV.In order to get the calibration of the higher part of the high pressure ionization chamber,we use the Fluka Monte Carlo program to perfclrm the energy response in both the spherical and the cylindrical high pressure ionization chamber which are full of argon gas.The results compared with prior study when the gamma-ray energy is less than 1.25 MeV.Our result of Monte Carlo calculation shows agreement with those obtained by measurement within the uncertainty of the respective methods.The calculation of this study is significant for the high pressure ionization chamber to measure the high energy gamma-ray.

  6. Solar electric energy supply at high altitude

    Energy Technology Data Exchange (ETDEWEB)

    Knaupp, W.; Mundschau, E. [Zentrum fur Sonnenenergie- und Wasserstoff-Forschung (ZSW), Ulm (Germany)

    2004-04-01

    Solar-hydrogen systems were analyzed regarding their usability as energy supply system for high altitude platforms. In a first step for an assessment of solar and photovoltaic resources near-ground spectral transmittances of atmosphere were extended with simplified height correction functions to achieve spectral irradiance descriptions versus atmospheric height up to 25 km. The influence of atmospheric height to different solar cell technologies regarding electrical performance was quantified at some examples for the aspect of spectral distribution with the help of the introduced spectral height factor. The main attention during analysis of the whole solar-hydrogen energy system was directed to characteristics of current or near term available technology. Specific power weight of photovoltaic system, electrolyzer, fuel cell and gas tanks and their dependence on operation mode and power range were assessed. A pre-design of a solar-hydrogen energy system was carried out for an airship (volume 580,000 m3) withstanding continuous wind speeds up to {approx} 130 km/h. The calculated coverage ratio of photovoltaic and load share of energy system mark the frame of usability. Depending on the airship size, shape and other external boundary conditions the total electrical energy demand could be covered by a solar-hydrogen energy system of current or near term technology for full year operation. However further investigations are necessary regarding e.g. further mass reductions. (author)

  7. Automatic Energy Schemes for High Performance Applications

    Energy Technology Data Exchange (ETDEWEB)

    Sundriyal, Vaibhav [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    Although high-performance computing traditionally focuses on the efficient execution of large-scale applications, both energy and power have become critical concerns when approaching exascale. Drastic increases in the power consumption of supercomputers affect significantly their operating costs and failure rates. In modern microprocessor architectures, equipped with dynamic voltage and frequency scaling (DVFS) and CPU clock modulation (throttling), the power consumption may be controlled in software. Additionally, network interconnect, such as Infiniband, may be exploited to maximize energy savings while the application performance loss and frequency switching overheads must be carefully balanced. This work first studies two important collective communication operations, all-to-all and allgather and proposes energy saving strategies on the per-call basis. Next, it targets point-to-point communications to group them into phases and apply frequency scaling to them to save energy by exploiting the architectural and communication stalls. Finally, it proposes an automatic runtime system which combines both collective and point-to-point communications into phases, and applies throttling to them apart from DVFS to maximize energy savings. The experimental results are presented for NAS parallel benchmark problems as well as for the realistic parallel electronic structure calculations performed by the widely used quantum chemistry package GAMESS. Close to the maximum energy savings were obtained with a substantially low performance loss on the given platform.

  8. An HIV-1 encoded peptide mimics the DNA binding loop of NF-{kappa}B and binds thioredoxin with high affinity

    Energy Technology Data Exchange (ETDEWEB)

    Su Guoping [Department of Pharmaceutical and Biomedical Sciences, College of Pharmacy, University of Georgia, Athens, GA 30602-2352 (United States)]. E-mail: gsu@u.washington.edu; Wang Min [Department of Pathology, Yale University School of Medicine, New Haven, CT 06520-8023 (United States)]. E-mail: wang.min@yale.edu; Taylor, Ethan Will [Department of Pharmaceutical and Biomedical Sciences, College of Pharmacy, University of Georgia, Athens, GA 30602-2352 (United States)]. E-mail: wtaylor@rx.uga.edu

    2005-11-11

    Pro-fs is a human immunodeficiency virus type 1 (HIV-l)-encoded putative selenoprotein, predicted by a theoretical analysis of the viral genome; it is potentially expressed by a -1 frameshift from the protease coding region. Pro-fs has significant sequence similarity to the DNA binding loop of nuclear factor kappa B (NF-{kappa}B), which is known to bind thioredoxin (Trx). We hypothesize that the putative HIV-1 pro-fs gene product functions by mimicry of NF-{kappa}B via binding to Trx. The hypothesis was tested in vitro by co-immunoprecipitation and GST-pull down assays, using a purified mutant pro-fs protein, in which the two potential selenocysteine residues were mutated to cysteines, in order to permit expression in bacteria. Both experiments showed that pro-fs binds to human wild type Trx (Trx-wt) with high affinity. Mutation of the two conserved cysteine residues in the Trx active site redox center to serine (Ser) (Trx-CS) weakened but failed to abolish the interaction. In pro-fs-transfected 293T cells, using confocal microscopy and fluorescence resonance energy transfer (FRET), we have observed that pro-fs localizes in cell nuclei and forms oligomers. Upon stimulation by phorbol 12-myristate 13-acetate (PMA), Trx translocates into cell nuclei. Significant FRET efficiency was detected in the nuclei of PMA-stimulated 293T cells co-expressing fluorescence-tagged pro-fs and Trx-wt or Trx-CS. These results indicate that in living cells the double cysteine mutant of pro-fs binds to both Trx and Trx-CS with high affinity, suggesting that Trx-pro-fs binding is a structurally-specific interaction, involving more of the Trx molecule than just its active site cysteine residues. These results establish the capacity for functional mimicry of the Trx binding ability of the NF-{kappa}B/Rel family of transcription factors by the putative HIV-1 pro-fs protein.

  9. High-affinity binding of (/sup 3/H)acetylcholine to muscarinic cholinergic receptors

    Energy Technology Data Exchange (ETDEWEB)

    Kellar, K.J.; Martino, A.M.; Hall, D.P. Jr.; Schwartz, R.D.; Taylor, R.L.

    1985-06-01

    High-affinity binding of (/sup 3/H)acetylcholine to muscarinic cholinergic sites in rat CNS and peripheral tissues was measured in the presence of cytisin, which occupies nicotinic cholinergic receptors. The muscarinic sites were characterized with regard to binding kinetics, pharmacology, anatomical distribution, and regulation by guanyl nucleotides. These binding sites have characteristics of high-affinity muscarinic cholinergic receptors with a Kd of approximately 30 nM. Most of the muscarinic agonist and antagonist drugs tested have high affinity for the (/sup 3/H)acetylcholine binding site, but pirenzepine, an antagonist which is selective for M-1 receptors, has relatively low affinity. The ratio of high-affinity (/sup 3/H)acetylcholine binding sites to total muscarinic binding sites labeled by (/sup 3/H)quinuclidinyl benzilate varies from 9 to 90% in different tissues, with the highest ratios in the pons, medulla, and heart atrium. In the presence of guanyl nucleotides, (/sup 3/H) acetylcholine binding is decreased, but the extent of decrease varies from 40 to 90% in different tissues, with the largest decreases being found in the pons, medulla, cerebellum, and heart atrium. The results indicate that (/sup 3/H)acetylcholine binds to high-affinity M-1 and M-2 muscarinic receptors, and they suggest that most M-2 sites have high affinity for acetylcholine but that only a small fraction of M-1 sites have such high affinity.

  10. BEESEM: estimation of binding energy models using HT-SELEX data.

    Science.gov (United States)

    Ruan, Shuxiang; Swamidass, S Joshua; Stormo, Gary D

    2017-08-01

    Characterizing the binding specificities of transcription factors (TFs) is crucial to the study of gene expression regulation. Recently developed high-throughput experimental methods, including protein binding microarrays (PBM) and high-throughput SELEX (HT-SELEX), have enabled rapid measurements of the specificities for hundreds of TFs. However, few studies have developed efficient algorithms for estimating binding motifs based on HT-SELEX data. Also the simple method of constructing a position weight matrix (PWM) by comparing the frequency of the preferred sequence with single-nucleotide variants has the risk of generating motifs with higher information content than the true binding specificity. We developed an algorithm called BEESEM that builds on a comprehensive biophysical model of protein-DNA interactions, which is trained using the expectation maximization method. BEESEM is capable of selecting the optimal motif length and calculating the confidence intervals of estimated parameters. By comparing BEESEM with the published motifs estimated using the same HT-SELEX data, we demonstrate that BEESEM provides significant improvements. We also evaluate several motif discovery algorithms on independent PBM and ChIP-seq data. BEESEM provides significantly better fits to in vitro data, but its performance is similar to some other methods on in vivo data under the criterion of the area under the receiver operating characteristic curve (AUROC). This highlights the limitations of the purely rank-based AUROC criterion. Using quantitative binding data to assess models, however, demonstrates that BEESEM improves on prior models. Freely available on the web at http://stormo.wustl.edu/resources.html . stormo@wustl.edu. Supplementary data are available at Bioinformatics online.

  11. Transition between quasi 2 and 3D behaviour of the binding energy of screened excitons in semiconductor quantum well structures

    CERN Document Server

    Vazquez, G J; Reyes, J A; Lee, J; Spector, H N

    2003-01-01

    We have calculated the binding energy of screened excitons in a semiconducting quantum well structure as a function of screening parameter and the width of the quantum well using variational wave functions to obtain upper bounds for the energy. The binding energy decreases with increasing values of the screening parameter and with increasing well width. However, as long as the well width is narrow enough so the electrons and holes occupy their lowest-energy subbands, the exciton remains bound even for large values of the screening parameter whenever the electron gas remains nondegenerate. (Author)

  12. High energy H- ion transport and stripping

    Energy Technology Data Exchange (ETDEWEB)

    Chou, W.; /Fermilab

    2005-05-01

    During the Proton Driver design study based on an 8 GeV superconducting RF H{sup -} linac, a major concern is the feasibility of transport and injection of high energy H{sup -} ions because the energy of H{sup -} beam would be an order of magnitude higher than the existing ones. This paper will focus on two key technical issues: (1) stripping losses during transport (including stripping by blackbody radiation, magnetic field and residual gases); (2) stripping efficiency of carbon foil during injection.

  13. Proposal for a High Energy Nuclear Database

    Energy Technology Data Exchange (ETDEWEB)

    Brown, David A.; Vogt, Ramona

    2005-03-31

    We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac and AGS to RHIC to CERN-LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, we propose periodically performing evaluations of the data and summarizing the results in topical reviews.

  14. High energy photon-photon collisions

    Energy Technology Data Exchange (ETDEWEB)

    Brodsky, S.J. [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Zerwas, P.M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    1994-07-01

    The collisions of high energy photons produced at a electron-positron collider provide a comprehensive laboratory for testing QCD, electroweak interactions and extensions of the standard model. The luminosity and energy of the colliding photons produced by back-scattering laser beams is expected to be comparable to that of the primary e{sup +}e{sup {minus}} collisions. In this overview, we shall focus on tests of electroweak theory in photon-photon annihilation, particularly {gamma}{gamma} {yields} W{sup +}W{sup {minus}}, {gamma}{gamma} {yields} Higgs bosons, and higher-order loop processes, such as {gamma}{gamma} {yields} {gamma}{gamma}, Z{gamma} and ZZ. Since each photon can be resolved into a W{sup +}W{sup minus} pair, high energy photon-photon collisions can also provide a remarkably background-free laboratory for studying WW collisions and annihilation. We also review high energy {gamma}{gamma} tests of quantum chromodynamics, such as the scaling of the photon structure function, t{bar t} production, mini-jet processes, and diffractive reactions.

  15. High energy cosmic ray and neutrino astronomy

    CERN Document Server

    Waxman, E

    2011-01-01

    Cosmic-rays with energies exceeding 10^{19} eV are referred to as Ultra High Energy Cosmic Rays (UHECRs). The sources of these particles and their acceleration mechanism are unknown, and for many years have been the issue of much debate. The first part of this review describes the main constraints, that are implied by UHECR observations on the properties of candidate UHECR sources, the candidate sources, and the related main open questions. In order to address the challenges of identifying the UHECR sources and of probing the physical mechanisms driving them, a "multi-messenger" approach will most likely be required, combining electromagnetic, cosmic-ray and neutrino observations. The second part of the review is devoted to a discussion of high energy neutrino astronomy. It is shown that detectors, which are currently under construction, are expected to reach the effective mass required for the detection of high energy extra-Galactic neutrino sources, and may therefore play a key role in the near future in re...

  16. High Energy Polarization of Blazars : Detection Prospects

    CERN Document Server

    Chakraborty, Nachiketa; Fields, Brian

    2015-01-01

    Emission from blazar jets in the ultraviolet, optical, and infrared is polarized. If these low-energy photons were inverse-Compton scattered, the upscattered high-energy photons retain a fraction of the polarization. Current and future X-ray and gamma-ray polarimeters such as INTEGRAL-SPI, PoGOLITE, X-Calibur, Gamma-Ray Burst Polarimeter, GEMS-like missions, ASTRO-H, and POLARIX have the potential to discover polarized X-rays and gamma-rays from blazar jets for the first time. Detection of such polarization will open a qualitatively new window into high-energy blazar emission; actual measurements of polarization degree and angle will quantitatively test theories of jet emission mechanisms. We examine the detection prospects of blazars by these polarimetry missions using examples of 3C 279, PKS 1510-089, and 3C 454.3, bright sources with relatively high degrees of low-energy polarization. We conclude that while balloon polarimeters will be challenged to detect blazars within reasonable observational times (wit...

  17. Advances in High Energy Materials (Review Paper

    Directory of Open Access Journals (Sweden)

    U. R. Nair

    2010-03-01

    Full Text Available Research and development efforts for realizing higher performance levels of high energy materials (HEMs are continued unabated all over the globe. Of late, it is becoming increasingly necessary to ensure that such materials are also eco-friendly. This has provided thrust to research in the area of force multiplying HEMs and compounds free from pollution causing components. Enhancement of the performance necessitates introduction of strained structure or increase in oxygen balance to achieve near stoichiometry. The search for environment friendly molecules is focused on chlorine free propellant compositions and lead free primary explosives. Energetic polymers offer added advantage of partitioning of energy and thus not necessitating the concentration of only solid components (HEMs and metal fuels in the formulations, to achieve higher performance, thereby leading to improvement in energetics without adversely affecting the processability and mechanical properties. During recent times, research in the area of insensitive explosives has received impetus particularly with the signature of STANAG. This paper gives a review of the all-round advances in the areas of HEMs encompassing oxidizers, high-energy dense materials, insensitive high-energy materials, polymers and plasticizers. Selected formulations based on these materials are also included.Defence Science Journal, 2010, 60(2, pp.137-151, DOI:http://dx.doi.org/10.14429/dsj.60.327

  18. High-energy fluxes of atmospheric neutrinos

    CERN Document Server

    Sinegovskaya, T S; Sinegovsky, S I

    2013-01-01

    High-energy neutrinos from decays of mesons, produced in collisions of cosmic ray particles with air nuclei, form unavoidable background for detection of astrophysical neutrinos. More precise calculations of the high-energy neutrino spectrum are required since measurements in the IceCube experiment reach the intriguing energy region where a contribution of the prompt neutrinos and/or astrophysical ones should be discovered. Basing on the referent hadronic models QGSJET II-03, SIBYLL 2.1, we calculate high-energy spectra, both of the muon and electron atmospheric neutrinos, averaged over zenith-angles. The computation is made using three parameterizations of cosmic ray spectra which include the knee region. All calculations are compared with the atmospheric neutrino measurements by Frejus and IceCube. The prompt neutrino flux predictions obtained with thequark-gluon string model (QGSM) for the charm production by Kaidalov & Piskunova do not contradict to the IceCube measurements and upper limit on the astr...

  19. Semiconductor High-Energy Radiation Scintillation Detector

    CERN Document Server

    Kastalsky, A; Spivak, B

    2006-01-01

    We propose a new scintillation-type detector in which high-energy radiation produces electron-hole pairs in a direct-gap semiconductor material that subsequently recombine producing infrared light to be registered by a photo-detector. The key issue is how to make the semiconductor essentially transparent to its own infrared light, so that photons generated deep inside the semiconductor could reach its surface without tangible attenuation. We discuss two ways to accomplish this, one based on doping the semiconductor with shallow impurities of one polarity type, preferably donors, the other by heterostructure bandgap engineering. The proposed semiconductor scintillator combines the best properties of currently existing radiation detectors and can be used for both simple radiation monitoring, like a Geiger counter, and for high-resolution spectrography of the high-energy radiation. The most important advantage of the proposed detector is its fast response time, about 1 ns, essentially limited only by the recombi...

  20. High affinity binding of (/sup 3/H)cocaine to rat liver microsomes

    Energy Technology Data Exchange (ETDEWEB)

    El-Maghrabi, E.A.; Calligaro, D.O.; Eldefrawi, M.E.

    1988-01-01

    )/sup 3/H)cocaine bound reversible, with high affinity and stereospecificity to rat liver microsomes. Little binding was detected in the lysosomal, mitochondrial and nuclear fractions. The binding kinetics were slow and the kinetically calculated K/sub D/ was 2 nM. Induction of mixed function oxidases by phenobarbital did not produce significant change in (/sup 3/H)cocaine binding. On the other hand, chronic administration of cocaine reduced (/sup 3/H)cocaine binding drastically. Neither treatment affected the affinity of the liver binding protein for cocaine. Microsomes from mouse and human livers had less cocaine-binding protein and lower affinity for cocaine than those from rat liver. Binding of (/sup 3/H)cocaine to rat liver microsomes was insensitive to monovalent cations and > 10 fold less sensitive to biogenic amines than the cocaine receptor in rat striatum. However, the liver protein had higher affinity for cocaine and metabolites except for norcocaine. Amine uptake inhibitors displaced (/sup 3/H)cocaine binding to liver with a different rank order of potency than their displacement of (/sup 3/H)cocaine binding to striatum. This high affinity (/sup 3/H)cocaine binding protein in liver is not likely to be monooxygenase, but may have a role in cocaine-induced hepatotoxicity

  1. HIGH ENERGY POLARIZATION OF BLAZARS: DETECTION PROSPECTS

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, N. [Max-Planck-Institut für Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Pavlidou, V. [Department of Physics, University of Crete, 71003 Heraklion (Greece); Fields, B. D. [Department of Astronomy and Department of Physics, University of Illinois, Urbana, IL 61801 (United States)

    2015-01-01

    Emission from blazar jets in the ultraviolet, optical, and infrared is polarized. If these low-energy photons were inverse-Compton scattered, the upscattered high-energy photons retain a fraction of the polarization. Current and future X-ray and gamma-ray polarimeters such as INTEGRAL-SPI, PoGOLITE, X-Calibur, Gamma-Ray Burst Polarimeter, GEMS-like missions, ASTRO-H, and POLARIX have the potential to discover polarized X-rays and gamma-rays from blazar jets for the first time. Detection of such polarization will open a qualitatively new window into high-energy blazar emission; actual measurements of polarization degree and angle will quantitatively test theories of jet emission mechanisms. We examine the detection prospects of blazars by these polarimetry missions using examples of 3C 279, PKS 1510-089, and 3C 454.3, bright sources with relatively high degrees of low-energy polarization. We conclude that while balloon polarimeters will be challenged to detect blazars within reasonable observational times (with X-Calibur offering the most promising prospects), space-based missions should detect the brightest blazars for polarization fractions down to a few percent. Typical flaring activity of blazars could boost the overall number of polarimetric detections by nearly a factor of five to six purely accounting for flux increase of the brightest of the comprehensive, all-sky, Fermi-LAT blazar distribution. The instantaneous increase in the number of detections is approximately a factor of two, assuming a duty cycle of 20% for every source. The detectability of particular blazars may be reduced if variations in the flux and polarization fraction are anticorrelated. Simultaneous use of variability and polarization trends could guide the selection of blazars for high-energy polarimetric observations.

  2. Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method.

    Science.gov (United States)

    Ngo, Son Tung; Mai, Binh Khanh; Hiep, Dinh Minh; Li, Mai Suan

    2015-10-01

    The binding mechanism of AC1NX476 to HIV-1 protease wild type and mutations was studied by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding free energy method. It is shown that the binding affinity of AC1NX476 to wild type is higher than not only ritonavir but also darunavir, making AC1NX476 become attractive candidate for HIV treatment. Our theoretical results are in excellent agreement with the experimental data as the correlation coefficient between calculated and experimentally measured binding free energies R = 0.993. Residues Asp25-A, Asp29-A, Asp30-A, Ile47-A, Gly48-A, and Val50-A from chain A, and Asp25-B from chain B play a crucial role in the ligand binding. The mutations were found to reduce the receptor-ligand interaction by widening the binding cavity, and the binding propensity is mainly driven by the van der Waals interaction. Our finding may be useful for designing potential drugs to combat with HIV.

  3. Pion tensor force and nuclear binding energy in the relativistic Hartree-Fock formalism

    Science.gov (United States)

    Marcos, S.; López-Quelle, M.; Niembro, R.; Savushkin, L. N.

    2014-03-01

    The binding energies of several isotopic families are studied within the relativistic Hartree-Fock approximation with the pseudovector coupling for the πN vertex, to find out a suitable strength for the effective pion tensor force (EPTF). An approximation for determining separately the contributions of the central and tensor forces generated by pion is considered. The results for heavy nuclei indicate that a realistic strength for the EPTF is smaller than a half of that appearing in the OPEP. This conclusion also applies to the results for the single-particle energies. Besides, it has been found that there is a genuine relativistic contribution of the EPTF in nuclear matter which is small but significant.

  4. High Energy Cosmic Rays From Supernovae

    CERN Document Server

    Morlino, Giovanni

    2016-01-01

    Cosmic rays are charged relativistic particles that reach the Earth with extremely high energies, providing striking evidence of the existence of effective accelerators in the Universe. Below an energy around $\\sim 10^{17}$ eV cosmic rays are believed to be produced in the Milky Way while above that energy their origin is probably extragalactic. In the early '30s supernovae were already identified as possible sources for the Galactic component of cosmic rays. After the '70s this idea has gained more and more credibility thanks to the the development of the diffusive shock acceleration theory, which provides a robust theoretical framework for particle energization in astrophysical environments. Afterwards, mostly in recent years, much observational evidence has been gathered in support of this framework, converting a speculative idea in a real paradigm. In this Chapter the basic pillars of this paradigm will be illustrated. This includes the acceleration mechanism, the non linear effects produced by accelerate...

  5. Low to high temperature energy conversion system

    Science.gov (United States)

    Miller, C. G. (Inventor)

    1977-01-01

    A method for converting heat energy from low temperature heat sources to higher temperature was developed. It consists of a decomposition chamber in which ammonia is decomposed into hydrogen and nitrogen by absorbing heat of decomposition from a low temperature energy source. A recombination reaction then takes place which increases the temperature of a fluid significantly. The system is of use for the efficient operation of compact or low capital investment turbine driven electrical generators, or in other applications, to enable chemical reactions that have a critical lower temperature to be used. The system also recovers heat energy from low temperature heat sources, such as solar collectors or geothermal sources, and converts it to high temperatures.

  6. A universal homogeneous assay for high-throughput determination of binding kinetics.

    Science.gov (United States)

    Schiele, Felix; Ayaz, Pelin; Fernández-Montalván, Amaury

    2015-01-01

    There is an increasing demand for assay technologies that enable accurate, cost-effective, and high-throughput measurements of drug-target association and dissociation rates. Here we introduce a universal homogeneous kinetic probe competition assay (kPCA) that meets these requirements. The time-resolved fluorescence energy transfer (TR-FRET) procedure combines the versatility of radioligand binding assays with the advantages of homogeneous nonradioactive techniques while approaching the time resolution of surface plasmon resonance (SPR) and related biosensors. We show application of kPCA for three important target classes: enzymes, protein-protein interactions, and G protein-coupled receptors (GPCRs). This method is capable of supporting early stages of drug discovery with large amounts of kinetic information.

  7. Effect of magnetic field on the impurity binding energy of the excited states in spherical quantum dot

    Indian Academy of Sciences (India)

    E Sadeghi; Gh Rezaie

    2010-10-01

    The effect of external magnetic field on the excited state energies in a spherical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic field, the energy would be increased. The results obtained by this method were compared with the previous investigations.

  8. PASOTRON high-energy microwave source

    Science.gov (United States)

    Goebel, Dan M.; Schumacher, Robert W.; Butler, Jennifer M.; Hyman, Jay, Jr.; Santoru, Joseph; Watkins, Ron M.; Harvey, Robin J.; Dolezal, Franklin A.; Eisenhart, Robert L.; Schneider, Authur J.

    1992-04-01

    A unique, high-energy microwave source, called PASOTRON (Plasma-Assisted Slow-wave Oscillator), has been developed. The PASOTRON utilizes a long-pulse E-gun and plasma- filled slow-wave structure (SWS) to produce high-energy pulses from a simple, lightweight device that utilizes no externally produced magnetic fields. Long pulses are obtained from a novel E-gun that employs a low-pressure glow discharge to provide a stable, high current- density electron source. The electron accelerator consists of a high-perveance, multi-aperture array. The E-beam is operated in the ion-focused regime where the plasma filling the SWS space-charge neutralizes the beam, and the self-pinch force compresses the beamlets and increases the beam current density. A scale-model PASOTRON, operating as a backward- wave oscillator in C-band with a 100-kV E-beam, has produced output powers in the 3 to 5 MW range and pulse lengths of over 100 microsecond(s) ec, corresponding to an integrated energy per pulse of up to 500 J. The E-beam to microwave-radiation power conversion efficiency is about 20%.

  9. CaFE: a tool for binding affinity prediction using end-point free energy methods.

    Science.gov (United States)

    Liu, Hui; Hou, Tingjun

    2016-07-15

    Accurate prediction of binding free energy is of particular importance to computational biology and structure-based drug design. Among those methods for binding affinity predictions, the end-point approaches, such as MM/PBSA and LIE, have been widely used because they can achieve a good balance between prediction accuracy and computational cost. Here we present an easy-to-use pipeline tool named Calculation of Free Energy (CaFE) to conduct MM/PBSA and LIE calculations. Powered by the VMD and NAMD programs, CaFE is able to handle numerous static coordinate and molecular dynamics trajectory file formats generated by different molecular simulation packages and supports various force field parameters. CaFE source code and documentation are freely available under the GNU General Public License via GitHub at https://github.com/huiliucode/cafe_plugin It is a VMD plugin written in Tcl and the usage is platform-independent. tingjunhou@zju.edu.cn. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  10. Chaperone driven polymer translocation through Nanopore: spatial distribution and binding energy

    CERN Document Server

    Abdolvahab, Rouhollah Haji

    2016-01-01

    Chaperones are binding proteins which work as a driving force to bias the biopolymer translocation by binding to it near the pore and preventing its backsliding. Chaperones may have different spatial distribution. Recently we show the importance of their spatial distribution in translocation and how it effects on sequence dependency of the translocation time. Here we focus on homopolymers and exponential distribution. As a result of the exponential distribution of chaperones, energy dependency of the translocation time will changed and one see a minimum in translocation time versus effective energy curve. The same trend can be seen in scaling exponent of time versus polymer length, $\\beta$ ($T\\sim\\beta$). Interestingly in some special cases e.g. chaperones of size $\\lambda=6$ and with exponential distribution rate of $\\alpha=5$, the minimum reaches even to amount of less than $1$ ($\\beta<1$). We explain the possibility of this rare result and base on a theoretical discussion we show that by taking into acc...

  11. Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.

    Science.gov (United States)

    Bayden, Alexander S; Moustakas, Demetri T; Joseph-McCarthy, Diane; Lamb, Michelle L

    2015-08-24

    The SZMAP method computes binding free energies and the corresponding thermodynamic components for water molecules in the binding site of a protein structure [ SZMAP, 1.0.0 ; OpenEye Scientific Software Inc. : Santa Fe, NM, USA , 2011 ]. In this work, the ability of SZMAP to predict water structure and thermodynamic stability is examined for the X-ray crystal structures of a series of protein-ligand complexes. SZMAP results correlate with higher-level replica exchange thermodynamic integration double decoupling calculations of the absolute free energy of bound waters in the test set complexes. In addition, SZMAP calculations show good agreement with experimental data in terms of water conservation (across multiple crystal structures) and B-factors over a subset of the test set. In particular, the SZMAP neutral entropy difference term calculated at crystallographic water positions within each of the complex structures correlates well with whether that crystallographic water is conserved or displaceable. Furthermore, the calculated entropy of the water probe relative to the continuum shows a significant degree of correlation with the B-factors associated with the oxygen atoms of the water molecules. Taken together, these results indicate that SZMAP is capable of quantitatively predicting water positions and their energetics and is potentially a useful tool for determining which waters to attempt to displace, maintain, or build in through water-mediated interactions when evolving a lead series during a drug discovery program.

  12. Mesoscopic model and free energy landscape for protein-DNA binding sites: analysis of cyanobacterial promoters.

    Directory of Open Access Journals (Sweden)

    Rafael Tapia-Rojo

    2014-10-01

    Full Text Available The identification of protein binding sites in promoter sequences is a key problem to understand and control regulation in biochemistry and biotechnological processes. We use a computational method to analyze promoters from a given genome. Our approach is based on a physical model at the mesoscopic level of protein-DNA interaction based on the influence of DNA local conformation on the dynamics of a general particle along the chain. Following the proposed model, the joined dynamics of the protein particle and the DNA portion of interest, only characterized by its base pair sequence, is simulated. The simulation output is analyzed by generating and analyzing the Free Energy Landscape of the system. In order to prove the capacity of prediction of our computational method we have analyzed nine promoters of Anabaena PCC 7120. We are able to identify the transcription starting site of each of the promoters as the most populated macrostate in the dynamics. The developed procedure allows also to characterize promoter macrostates in terms of thermo-statistical magnitudes (free energy and entropy, with valuable biological implications. Our results agree with independent previous experimental results. Thus, our methods appear as a powerful complementary tool for identifying protein binding sites in promoter sequences.

  13. The evolution of high energy accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Courant, E.D.

    1994-08-01

    Accelerators have been devised and built for two reasons: In the first place, by physicists who needed high energy particles in order to have a means to explore the interactions between particles that probe the fundamental elementary forces of nature. And conversely, sometimes accelerator builders produce new machines for higher energy than ever before just because it can be done, and then challenge potential users to make new discoveries with the new means at hand. These two approaches or motivations have gone hand in hand. This lecture traces how high energy particle accelerators have grown from tools used for esoteric small-scale experiments to the gigantic projects of today. So far all the really high-energy machines built and planned in the world--except the SLC--have been ring accelerators and storage rings using the strong-focusing method. But this method has not removed the energy limit, it has only pushed it higher. It would seem unlikely that one can go beyond the Large Hadron Collider (LHC)--but in fact a workshop was held in Sicily in November 1991, concerned with the question of extrapolating to 100 TeV. Other acceleration and beam-forming methods are now being discussed--collective fields, laser acceleration, wake-field accelerators etc., all aimed primarily at making linear colliders possible and more attractive than with present radiofrequency methods. So far it is not entirely clear which of these schemes will dominate particle physics in the future--maybe something that has not been thought of as yet.

  14. Linear Interaction Energy (LIE) Models for Ligand Binding in Implicit Solvent:  Theory and Application to the Binding of NNRTIs to HIV-1 Reverse Transcriptase.

    Science.gov (United States)

    Su, Yang; Gallicchio, Emilio; Das, Kalyan; Arnold, Eddy; Levy, Ronald M

    2007-01-01

    Expressions for Linear Interaction Energy (LIE) estimators for the binding of ligands to a protein receptor in implicit solvent are derived based on linear response theory and the cumulant expansion expression for the free energy. Using physical arguments, values of the LIE linear response proportionality coefficients are predicted for the explicit and implicit solvent electrostatic and van der Waals terms. Motivated by the fact that the receptor and solution media may respond differently to the introduction of the ligand, a novel form of the LIE regression equation is proposed to model independently the processes of insertion of the ligand in the receptor and in solution. We apply these models to the problem of estimating the binding free energy of two non-nucleoside classes of inhibitors of HIV-1 RT (HEPT and TIBO analogues). We develop novel regression models with greater predictive ability than more standard LIE formulations. The values of the regression coefficients generally conform to linear response predictions, and we use this fact to develop a LIE regression equation with only one adjustable parameter (excluding the intercept parameter) which is superior to the other models we tested and to previous results in terms of predictive accuracy for the HEPT and TIBO compounds individually. The new models indicate that, due to the different effects of induced steric strain of the receptor, an increase of ligand size alone opposes binding for ligands of the HEPT class, whereas it favors binding for ligands of the TIBO class.

  15. High Energy Neutrino Astronomy: Status and Perspectives

    CERN Document Server

    Spiering, Christian

    2008-01-01

    The year 2008 has witnessed remarkable steps in developing high energy neutrino telescopes. IceCube at the South Pole has been deployed with 40 of its planned 80 strings and reached half a cubic kilometer instrumented volume, in the Mediterranean Sea the "first-stage" neutrino telescope ANTARES has been completed and takes data with 12 strings. The next years will be key years for opening the neutrino window to the high energy universe. IceCube is presently entering a region with realistic discovery potential. Early discoveries (or non-discoveries) with IceCube will strongly influence the design and the estimated discovery chances of the Northern equivalent KM3NeT. Following theoretical estimates, cubic kilometer telescopes may just scratch the regions of discovery. Therefore detectors presently planned should reach sensitivities substantially beyond those of IceCube.

  16. High-energy ion implantation for ULSI

    Energy Technology Data Exchange (ETDEWEB)

    Tsukamoto, K.; Komori, S.; Kuroi, T.; Akasaka, Y. (LSI R and D Lab., Mitsubishi Electric Corp., Itami (Japan))

    1991-07-01

    The ''well engineering'' of a retrograde twin well formed by high-energy ion implantation for 0.5 {mu}m CMOS is demonstrated to be quite useful in improving many device characteristics, such as leakage current reduction, soft-error immunity, low latchup susceptibility, smaller device isolation dimensions, etc. In forming a heavily doped buried layer by high-energy ion implantation, a drastic reduction in leakage current has been found. This would be caused by gettering of impurities or microdefects by secondary defects which are induced either by implantation of dopant itself (''self-gettering'') or by an additional implantation of oxygen, carbon or fluorine (''proximity gettering''). (orig.).

  17. High energy electron-positron physics

    CERN Document Server

    Ali, Ahmed

    1988-01-01

    With the termination of the physics program at PETRA, and with the start of TRISTAN and the SLC and later LEP, an era of e+e- physics has come to an end and a new one begins. The field is changing from a field of few specialists, to becoming one of the mainstream efforts of the high energy community. It seems appropriate at this moment to summarize what has been learned over the past years, in a way most useful to any high energy physicists, in particular to newcomers in the e+e- field. This is the purpose of the book. This book should be used as a reference for future workers in the field of

  18. High energy physics at UC Riverside

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-07-01

    This report discusses progress made for the following two tasks: experimental high energy physics, Task A, and theoretical high energy physics, Task B. Task A1 covers hadron collider physics. Information for Task A1 includes: personnel/talks/publications; D0: proton-antiproton interactions at 2 TeV; SDC: proton-proton interactions at 40 TeV; computing facilities; equipment needs; and budget notes. The physics program of Task A2 has been the systematic study of leptons and hadrons. Information covered for Task A2 includes: personnel/talks/publications; OPAL at LEP; OPAL at LEP200; CMS at LHC; the RD5 experiment; LSND at LAMPF; and budget notes. The research activities of the Theory Group are briefly discussed and a list of completed or published papers for this period is given.

  19. Power Supplies for High Energy Particle Accelerators

    Science.gov (United States)

    Dey, Pranab Kumar

    2016-06-01

    The on-going research and the development projects with Large Hadron Collider at CERN, Geneva, Switzerland has generated enormous enthusiasm and interest amongst all to know about the ultimate findings on `God's Particle'. This paper has made an attempt to unfold the power supply requirements and the methodology adopted to provide the stringent demand of such high energy particle accelerators during the initial stages of the search for the ultimate particles. An attempt has also been made to highlight the present status on the requirement of power supplies in some high energy accelerators with a view that, precautionary measures can be drawn during design and development from earlier experience which will be of help for the proposed third generation synchrotron to be installed in India at a huge cost.

  20. High Energy Vibration for Gas Piping

    Science.gov (United States)

    Lee, Gary Y. H.; Chan, K. B.; Lee, Aylwin Y. S.; Jia, ShengXiang

    2017-07-01

    In September 2016, a gas compressor in offshore Sarawak has its rotor changed out. Prior to this change-out, pipe vibration study was carried-out by the project team to evaluate any potential high energy pipe vibration problems at the compressor’s existing relief valve downstream pipes due to process condition changes after rotor change out. This paper covers high frequency acoustic excitation (HFAE) vibration also known as acoustic induced vibration (AIV) study and discusses detailed methodologies as a companion to the Energy Institute Guidelines for the avoidance of vibration induced fatigue failure, which is a common industry practice to assess and mitigate for AIV induced fatigue failure. Such detailed theoretical studies can help to minimize or totally avoid physical pipe modification, leading to reduce offshore plant shutdown days to plant shutdowns only being required to accommodate gas compressor upgrades, reducing cost without compromising process safety.

  1. New Prospects in High Energy Astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Blandford, Roger; /KIPAC, Menlo Park

    2011-11-15

    Recent discoveries using TeV, X-ray and radio telescopes as well as Ultra High Energy Cosmic Ray arrays are leading to new insights into longstanding puzzles in high energy astrophysics. Many of these insights come from combining observations throughout the electromagnetic and other spectra as well as evidence assembled from different types of source to propose general principles. Issues discussed in this general overview include methods of accelerating relativistic particles, and amplifying magnetic field, the dynamics of relativistic outflows and the nature of the prime movers that power them. Observational approaches to distinguishing hadronic, leptonic and electromagnetic outflows and emission mechanisms are discussed along with probes of the velocity field and the confinement mechanisms. Observations with GLAST promise to be very prescriptive for addressing these problems.

  2. Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites.

    Science.gov (United States)

    Weill, Nathanaël; Rognan, Didier

    2010-01-01

    Inferring the biological function of a protein from its three-dimensional structure as well as explaining why a drug may bind to various targets is of crucial importance to modern drug discovery. Here we present a generic 4833-integer vector describing druggable protein-ligand binding sites that can be applied to any protein and any binding cavity. The fingerprint registers counts of pharmacophoric triplets from the Calpha atomic coordinates of binding-site-lining residues. Starting from a customized data set of diverse protein-ligand binding site pairs, the most appropriate metric and a similarity threshold could be defined for similar binding sites. The method (FuzCav) has been used in various scenarios: (i) screening a collection of 6000 binding sites for similarity to different queries; (ii) classifying protein families (serine endopeptidases, protein kinases) by binding site diversity; (iii) discriminating adenine-binding cavities from decoys. The fingerprint generation and comparison supports ultra-high throughput (ca. 1000 measures/s), does not require prior alignment of protein binding sites, and is able to detect local similarity among subpockets. It is thus particularly well suited to the functional annotation of novel genomic structures with low sequence identity to known X-ray templates.

  3. Fc-Binding Ligands of Immunoglobulin G: An Overview of High Affinity Proteins and Peptides

    Directory of Open Access Journals (Sweden)

    Weonu Choe

    2016-12-01

    Full Text Available The rapidly increasing application of antibodies has inspired the development of several novel methods to isolate and target antibodies using smart biomaterials that mimic the binding of Fc-receptors to antibodies. The Fc-binding domain of antibodies is the primary binding site for e.g., effector proteins and secondary antibodies, whereas antigens bind to the Fab region. Protein A, G, and L, surface proteins expressed by pathogenic bacteria, are well known to bind immunoglobulin and have been widely exploited in antibody purification strategies. Several difficulties are encountered when bacterial proteins are used in antibody research and application. One of the major obstacles hampering the use of bacterial proteins is sample contamination with trace amounts of these proteins, which can invoke an immune response in the host. Many research groups actively develop synthetic ligands that are able to selectively and strongly bind to antibodies. Among the reported ligands, peptides that bind to the Fc-domain of antibodies are attractive tools in antibody research. Besides their use as high affinity ligands in antibody purification chromatography, Fc-binding peptides are applied e.g., to localize antibodies on nanomaterials and to increase the half-life of proteins in serum. In this review, recent developments of Fc-binding peptides are presented and their binding characteristics and diverse applications are discussed.

  4. Data Unfolding Methods in High Energy Physics

    CERN Document Server

    Schmitt, Stefan

    2016-01-01

    A selection of unfolding methods commonly used in High Energy Physics is compared. The methods discussed here are: bin-by-bin correction factors, matrix inversion, template fit, Tikhonov regularisation and two examples of iterative methods. Two procedures to choose the strength of the regularisation are tested, namely the L-curve scan and a scan of global correlation coefficients. The advantages and disadvantages of the unfolding methods and choices of the regularisation strength are discussed using a toy example.

  5. Surface spectroscopy using high energy heavy ions

    Energy Technology Data Exchange (ETDEWEB)

    Doyle, B.L.; Cocke, C.L.; Gray, T.J.; Justiniano, E.; Peercy, P.S.

    1983-04-01

    Surface atoms ionized by high energy heavy ions have been detected by time-of-flight and quadrupole mass spectroscopic techniques. The experimental arrangements are described and potential applications are suggested. Both techniques are demonstrated to produce significant improvements in the detection of atomic hydrogen, with the TOF method producing a nine order of magnitude increase in the sensitivity of atomic hydrogen compared to standard nuclear analysis methods.

  6. High-Energy Compton Scattering Light Sources

    CERN Document Server

    Hartemann, Fred V; Barty, C; Crane, John; Gibson, David J; Hartouni, E P; Tremaine, Aaron M

    2005-01-01

    No monochromatic, high-brightness, tunable light sources currently exist above 100 keV. Important applications that would benefit from such new hard x-ray sources include: nuclear resonance fluorescence spectroscopy, time-resolved positron annihilation spectroscopy, and MeV flash radiography. The peak brightness of Compton scattering light sources is derived for head-on collisions and found to scale with the electron beam brightness and the drive laser pulse energy. This gamma 2

  7. Reverse Polarization of a High-Energy Exciton in Conjugated Polymers

    Institute of Scientific and Technical Information of China (English)

    李晓雪; 董宪峰; 高琨; 解士杰

    2011-01-01

    Polarization of a high-energy exciton in conjugated polymers is investigated theoretically by using an extended one-dimensional tight-binding Su-Schrieffer-Heeger(SSH)model.Under an external electric field,the reverse polarization of a high-energy exciton is obtained and the corresponding physical mechanism is analyzed.A critical field Ec is obtained,over which the polarization of the high-energy exciton will switch from negative to positive.In addition,by taking into account the effect of the non-degenerate confinement,we find that it is possible to realize reverse polarization through high energy photoexcitation in non-degenerate polymers.%Polarization of a high-energy exciton in conjugated polymers is investigated theoretically by using an extended one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model. Under an external electric field, the reverse polarization of a high-energy exciton is obtained and the corresponding physical mechanism is analyzed. A critical Held Ec is obtained, over which the polarization of the high-energy exciton will switch from negative to positive. In addition, by taking into account the effect of the non-degenerate confinement, we find that it is possible to realize reverse polarization through high energy photoexcitation in non-degenerate polymers.

  8. Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies.

    Science.gov (United States)

    Lawrenz, Morgan; Baron, Riccardo; Wang, Yi; McCammon, J Andrew

    2011-06-02

    The independent trajectory thermodynamic integration (IT-TI) approach (Lawrenz et. al J. Chem. Theory. Comput. 2009, 5:1106-1116(1)) for free energy calculations with distributed computing is employed to study two distinct cases of protein-ligand binding: first, the influenza surface protein N1 neuraminidase bound to the inhibitor oseltamivir, and second, the M. tuberculosis enzyme RmlC complexed with the molecule CID 77074. For both systems, finite molecular dynamics (MD) sampling and varied molecular flexibility give rise to IT-TI free energy distributions that are remarkably centered on the target experimental values, with a spread directly related to protein, ligand, and solvent dynamics. Using over 2 μs of total MD simulation, alternative protocols for the practical, general implementation of IT-TI are investigated, including the optimal use of distributed computing, the total number of alchemical intermediates, and the procedure to perturb electrostatics and van der Waals interactions. A protocol that maximizes predictive power and computational efficiency is proposed. IT-TI outperforms traditional TI predictions and allows a straightforward evaluation of the reliability of free energy estimates. Our study has broad implications for the use of distributed computing in free energy calculations of macromolecular systems.

  9. Data Preservation in High Energy Physics

    CERN Document Server

    Kogler, Roman; Steder, Michael

    2011-01-01

    Data from high-energy physics experiments are collected with significant financial and human effort and are mostly unique. However, until recently no coherent strategy existed for data preservation and re-use, and many important and complex data sets have simply been lost. While the current focus is on the LHC at CERN, in the current period several important and unique experimental programs at other facilities are coming to an end, including those at HERA, b-factories and the Tevatron. To address this issue, an inter-experimental study group on HEP data preservation and long-term analysis (DPHEP) was convened at the end of 2008. The group now aims to publish a full and detailed review of the present status of data preservation in high energy physics. This contribution summarises the results of the DPHEP study group, describing the challenges of data preservation in high energy physics and the group's first conclusions and recommendations. The physics motivation for data preservation, generic computing and pre...

  10. High Energy Density Capacitors for Pulsed Power Applications

    Science.gov (United States)

    2009-07-01

    high energy density energy storage capacitors. High efficency capacitors are available with energy densities as high as 3 J/cc for 1000 shots or...GENERAL ATOMICS ENERGY PRODUCTS Engineering Bulletin HIGH ENERGY DENSITY CAPACITORS FOR PULSED POWER APPLICATIONS Fred MacDougall, Joel...00-2009 4. TITLE AND SUBTITLE High Energy Density Capacitors for Pulsed Power Applications 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

  11. Quantum Phenomena in High Energy Density Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Murnane, Margaret [Univ. of Colorado, Boulder, CO (United States); Kapteyn, Henry [Univ. of Colorado, Boulder, CO (United States)

    2017-05-10

    The possibility of implementing efficient (phase matched) HHG upconversion of deep- UV lasers in multiply-ionized plasmas, with potentially unprecedented conversion efficiency is a fascinating prospect. HHG results from the extreme nonlinear response of matter to intense laser light:high harmonics are radiated as a result of a quantum coherent electron recollision process that occurs during laser field ionization of an atom. Under current support from this grant in work published in Science in 2015, we discovered a new regime of bright HHG in highly-ionized plasmas driven by intense UV lasers, that generates bright harmonics to photon energies >280eV

  12. Quantum mechanical treatment of binding energy between DNA nucleobases and carbon nanotube: A DFT analysis

    Science.gov (United States)

    Chehel Amirani, Morteza; Tang, Tian; Cuervo, Javier

    2013-12-01

    The interactions between DNA and carbon nanotubes (CNTs) have been widely studied in recent years. The binding process of DNA with CNT as well as the electronic properties of DNA/CNT hybrids constitutes an interesting yet complicated problem. The binding energy (BE) of the hybridization is one of the most extensively studied parameters for the problem. In this work, density functional theory (DFT) was used to perform geometry optimization of neutral nucleobases including adenine, cytosine, guanine and thymine absorbed on a zigzag (7,0) single-walled CNT and to evaluate the basis set superposition error corrected BE of the optimized configuration. All DFT calculations were performed using the M05-2X functional. The 6-31G(d) basis set was used for the optimization step and single point energy calculations were done using the 6-31G(d,p) basis set. For each nucleobase, we examined the influence of the initial configuration (IC) on the BE value. In particular, we considered 24 different ICs for each nucleobase, and each IC was subjected to an independent optimization and BE calculation. Our results showed that different ICs result in very different BE values and can even change the order of the BE corresponding to different nucleobases. The difference in the BE for a particular nucleobase caused by changes in its IC can be comparable to the difference in the BE between different nucleobases at the same initial position relative to the CNT. This provides an explanation for the discrepancies that exist in the literature on the nucleobase/CNT BE, and suggests that the potential energy surface between the nucleobases and the CNT can have many local minima and care should be exercised in the calculation and interpretation of the BE.

  13. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

    Science.gov (United States)

    Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M

    2016-09-01

    We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate

  14. Highly Compressed Ion Beams for High Energy Density Science

    CERN Document Server

    Friedman, Alex; Briggs, Richard J; Callahan, Debra; Caporaso, George; Celata, C M; Davidson, Ronald C; Faltens, Andy; Grant-Logan, B; Grisham, Larry; Grote, D P; Henestroza, Enrique; Kaganovich, Igor D; Lee, Edward; Lee, Richard; Leitner, Matthaeus; Nelson, Scott D; Olson, Craig; Penn, Gregory; Reginato, Lou; Renk, Tim; Rose, David; Sessler, Andrew M; Staples, John W; Tabak, Max; Thoma, Carsten H; Waldron, William; Welch, Dale; Wurtele, Jonathan; Yu, Simon

    2005-01-01

    The Heavy Ion Fusion Virtual National Laboratory (HIF-VNL) is developing the intense ion beams needed to drive matter to the High Energy Density (HED) regimes required for Inertial Fusion Energy (IFE) and other applications. An interim goal is a facility for Warm Dense Matter (WDM) studies, wherein a target is heated volumetrically without being shocked, so that well-defined states of matter at 1 to 10 eV are generated within a diagnosable region. In the approach we are pursuing, low to medium mass ions with energies just above the Bragg peak are directed onto thin target "foils," which may in fact be foams or "steel wool" with mean densities 1% to 100% of solid. This approach complements that being pursued at GSI, wherein high-energy ion beams deposit a small fraction of their energy in a cylindrical target. We present the requirements for warm dense matter experiments, and describe suitable accelerator concepts, including novel broadband traveling wave pulse-line, drift-tube linac, RF, and single-gap approa...

  15. Binding Energy and Lifetime of Excitons in InxGa1-xAs/GaAs Quantum Wells

    DEFF Research Database (Denmark)

    Orani, D.; Polimeni, A.; Patane, A.;

    1997-01-01

    We report a systematic study of exciton binding energies and lifetimes in InGaAs/GaAs quantum wells. The experimental binding energies have been deduced from photoluminescence excitation measurements taking into account the contribution of the 2s state of the exciton and the line broadening....... The experimental results have been compared with accurate calculations in a four-band model, where exciton energies take into account the polaron correction. The theory accounts for all the experimental observations and provides a good quantitative agreement with the experimental values....

  16. Independent-Trajectory Thermodynamic Integration: a practical guide to protein-drug binding free energy calculations using distributed computing.

    Science.gov (United States)

    Lawrenz, Morgan; Baron, Riccardo; Wang, Yi; McCammon, J Andrew

    2012-01-01

    The Independent-Trajectory Thermodynamic Integration (IT-TI) approach for free energy calculation with distributed computing is described. IT-TI utilizes diverse conformational sampling obtained from multiple, independent simulations to obtain more reliable free energy estimates compared to single TI predictions. The latter may significantly under- or over-estimate the binding free energy due to finite sampling. We exemplify the advantages of the IT-TI approach using two distinct cases of protein-ligand binding. In both cases, IT-TI yields distributions of absolute binding free energy estimates that are remarkably centered on the target experimental values. Alternative protocols for the practical and general application of IT-TI calculations are investigated. We highlight a protocol that maximizes predictive power and computational efficiency.

  17. Theory Summary: Very High Energy Cosmic Rays

    Directory of Open Access Journals (Sweden)

    Sarkar Subir

    2013-06-01

    Full Text Available This is a summary of ISVHECRI 2012 from a theorist’s perspective. A hundred years after their discovery, there is renewed interest in very high energy cosmic raysand their interactions which can provide unique information on new physics well beyond the Standard Model if only we knew how to unambiguously decipher the experimental data. While the observational situation has improved dramatically on the past decade with regard to both improved statistics and better understood systematics, the long standing questions regarding the origin of cosmic rays remain only partially answered, while further questions have been raised by new data. A recent development discussed at this Symposium is the advent of forward physics data from several experiments at the LHC, which have broadly vindicated the air shower simulation Monte Carlos currently in use and reduced their uncertainties further. Nevertheless there is still a major extrapolation required to interpret the highest energy air showers observed which appear to be undergoing a puzzling change in their elemental composition, even casting doubt on whether the much vaunted GZK cutoff has indeedbeen observed. The situation is further compounded by the apparent disagreement between Auger and Telescope Array data. A crucial diagnostic will be provided by the detection of the accompanying ultra-high energy cosmic neutrinos — two intriguing events have recently been recorded by IceCube.

  18. Perspectives on future high energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Samios, N.P.

    1996-12-31

    The author states two general ways in which one must proceed in an attempt to forecast the future of high energy physics. The first is to utilize the state of knowledge in the field and thereby provide theoretical and experimental guidance on future directions. The second approach is technical, namely, how well can one do in going to higher energies with present techniques or new accelerator principles. He concludes that the future strategy is straightforward. The present accelerator facilities must be upgraded and run to produce exciting and forefront research. At the same time, the theoretical tools should be sharpened both extrapolating from lower energies (100 GeV) to high (multi TeV) and vice versa. The US should be involved in the LHC, both in the accelerator and experimental areas. There should be an extensive R and D program on accelerators for a multi-TeV capability, emphasizing e{sup +}e{sup {minus}} and {mu}{sup +}{mu}{sup {minus}} colliders. Finally, the international cooperative activities should be strengthened and maintained.

  19. Extreme Transients in the High Energy Universe

    Science.gov (United States)

    Kouveliotou, Chryssa

    2013-01-01

    The High Energy Universe is rich in diverse populations of objects spanning the entire cosmological (time)scale, from our own present-day Milky Way to the re-ionization epoch. Several of these are associated with extreme conditions irreproducible in laboratories on Earth. Their study thus sheds light on the behavior of matter under extreme conditions, such as super-strong magnetic fields (in excess of 10^14 G), high gravitational potentials (e.g., Super Massive Black Holes), very energetic collimated explosions resulting in relativistic jet flows (e.g., Gamma Ray Bursts, exceeding 10^53 ergs). In the last thirty years, my work has been mostly focused on two apparently different but potentially linked populations of such transients: magnetars (highly magnetized neutron stars) and Gamma Ray Bursts (strongly beamed emission from relativistic jets), two populations that constitute unique astrophysical laboratories, while also giving us the tools to probe matter conditions in the Universe to redshifts beyond z=10, when the first stars and galaxies were assembled. I did not make this journey alone I have either led or participated in several international collaborations studying these phenomena in multi-wavelength observations; solitary perfection is not sufficient anymore in the world of High Energy Astrophysics. I will describe this journey, present crucial observational breakthroughs, discuss key results and muse on the future of this field.

  20. High Energy High Power Battery Exceeding PHEV40 Requirements

    Energy Technology Data Exchange (ETDEWEB)

    Rempel, Jane [TIAX LLC, Lexington, MA (United States)

    2016-03-31

    TIAX has developed long-life lithium-ion cells that can meet and exceed the energy and power targets (200Wh/kg and 800W/kg pulse power) set out by DOE for PHEV40 batteries. To achieve these targets, we selected and scaled-up a high capacity version of our proprietary high energy and high power CAM-7® cathode material. We paired the cathode with a blended anode containing Si-based anode material capable of delivering high capacity and long life. Furthermore, we optimized the anode blend composition, cathode and anode electrode design, and selected binder and electrolyte compositions to achieve not only the best performance, but also long life. By implementing CAM-7 with a Si-based blended anode, we built and tested prototype 18650 cells that delivered measured specific energy of 198Wh/kg total energy and 845W/kg at 10% SOC (projected to 220Wh/kg in state-of-the-art 18650 cell hardware and 250Wh/kg in 15Ah pouch cells). These program demonstration cells achieved 90% capacity retention after 500 cycles in on-going cycle life testing. Moreover, we also tested the baseline CAM-7/graphite system in 18650 cells showing that 70% capacity retention can be achieved after ~4000 cycles (20 months of on-going testing). Ultimately, by simultaneously meeting the PHEV40 power and energy targets and providing long life, we have developed a Li-ion battery system that is smaller, lighter, and less expensive than current state-of-the-art Li-ion batteries.

  1. Experimental Facilities at the High Energy Frontier

    CERN Document Server

    Jenni, P

    2016-01-01

    The main theme of the lectures covered the experimental work at hadron colliders, with a clear focus on the Large Hadron Collider (LHC) and on the roadmap that led finally to the discovery of the Higgs boson. The lectures were not a systematic course on machine and detector technologies, but rather tried to give a physics-motivated overview of many experimental aspects that were all relevant for making the discovery. The actual lectures covered a much broader scope than what is documented here in this write- up. The successful concepts for the experiments at the LHC have benefitted from the experience gained with previous generations of detectors at lower- energy machines. The lectures included also an outlook to the future experimental programme at the LHC, with its machine and experiments upgrades, as well as a short discussion of possible facilities at the high energy frontier beyond LHC.

  2. High-Order Energy Stable WENO Schemes

    Science.gov (United States)

    Yamaleev, Nail K.; Carpenter, Mark H.

    2008-01-01

    A new third-order Energy Stable Weighted Essentially NonOscillatory (ESWENO) finite difference scheme for scalar and vector linear hyperbolic equations with piecewise continuous initial conditions is developed. The new scheme is proven to be stable in the energy norm for both continuous and discontinuous solutions. In contrast to the existing high-resolution shock-capturing schemes, no assumption that the reconstruction should be total variation bounded (TVB) is explicitly required to prove stability of the new scheme. A rigorous truncation error analysis is presented showing that the accuracy of the 3rd-order ESWENO scheme is drastically improved if the tuning parameters of the weight functions satisfy certain criteria. Numerical results show that the new ESWENO scheme is stable and significantly outperforms the conventional third-order WENO finite difference scheme of Jiang and Shu in terms of accuracy, while providing essentially nonoscillatory solutions near strong discontinuities.

  3. Extremely High Current, High-Brightness Energy Recovery Linac

    CERN Document Server

    Ben-Zvi, Ilan; Beavis, Dana; Blaskiewicz, Michael; Bluem, Hans; Brennan, Joseph M; Burger, Al; Burrill, Andrew; Calaga, Rama; Cameron, Peter; Chang, Xiangyun; Cole, Michael; Connolly, Roger; Delayen, Jean R; Favale, Anthony; Gassner, David M; Grimes, Jacob T; Hahn, Harald; Hershcovitch, Ady; Holmes, Douglas; Hseuh Hsiao Chaun; Johnson, Peter; Kayran, Dmitry; Kewisch, Jorg; Kneisel, Peter; Lambiase, Robert; Litvinenko, Vladimir N; McIntyre, Gary; Meng, Wuzheng; Nehring, Thomas; Nicoletti, Tony; Oerter, Brian; Pate, David; Phillips, Larry; Preble, Joseph P; Rank, Jim; Rao, Triveni; Rathke, John; Roser, Thomas; Russo, Thomas; Scaduto, Joseph; Schultheiss, Tom; Segalov, Zvi; Smith, Kevin T; Todd, Alan M M; Warren-Funk, L; Williams, Neville; Wu, Kuo-Chen; Yakimenko, Vitaly; Yip, Kin; Zaltsman, Alex; Zhao, Yongxiang

    2005-01-01

    Next generation ERL light-sources, high-energy electron coolers, high-power Free-Electron Lasers, powerful Compton X-ray sources and many other accelerators were made possible by the emerging technology of high-power, high-brightness electron beams. In order to get the anticipated performance level of ampere-class currents, many technological barriers are yet to be broken. BNL's Collider-Accelerator Department is pursuing some of these technologies for its electron cooling of RHIC application, as well as a possible future electron-hadron collider. We will describe work on CW, high-current and high-brightness electron beams. This will include a description of a superconducting, laser-photocathode RF gun and an accelerator cavity capable of producing low emittance (about 1 micron rms normalized) one nano-Coulomb bunches at currents of the order of one ampere average.

  4. High energy ion beam analysis at ARRONAX

    Energy Technology Data Exchange (ETDEWEB)

    Koumeir, C.; Haddad, F.; Michel, N. [Subatech, Nantes (France); GIP ARRONAX, Saint-Herblain (France); Guertin, A.; Metivier, V.; Michel, N.; Ragreb, D.; Servagent, N. [Subatech, Nantes (France)

    2013-07-01

    Full text: ARRONAX, acronym for 'Accelerator for Research in Radiochemistry and Oncology at Nantes' is a high energy cyclotron. It is characterized by the acceleration of several types of particle beams: 68 MeV alpha, 15-35 MeV deuterons and 30-68 MeV protons. A platform was implemented on ARRONAX to perform non-destructive materials analysis with X and gamma rays emission (PIXE-PIGE). A proper selection of the projectile type and beam energy allows to analyze heavy and light elements in thin and thick samples. Our research activities are oriented along three axes: 1) Measurements of K X-ray production cross section for various elements to complement the databases at high energy. A first experiment has been conducted to measure these cross sections for copper and gold with protons energy between 34 and 68 MeV. 2) Study of the detection sensitivity which depends on the nuclear background and the Bremsstrahlung radiations. A dedicated shielding has been developed and detection limits below tens of μg/g/μC have been assessed using different referenced samples from IAEA. 3) Determination of concentration profile as function of the depth in a thick target. Using layered samples, we have showed for a target consisting of three different layers, the possibility to determine the sequence and thickness of each layer by using X and gamma rays measured respectively during and after irradiation. During this talk, I will present the characteristics and the capabilities of our platform. In the near future we intend to install the PIGE technique and use it with 15 MeV deuterons to analyze lightweight elements. (author)

  5. University of Oklahoma - High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Skubic, Patrick L. [University of Oklahoma

    2013-07-31

    The High Energy Physics program at the University of Oklahoma, Pat Skubic, Principal Investigator, is attempting to understand nature at the deepest level using the most advanced experimental and theoretical tools. The four experimental faculty, Brad Abbott, Phil Gutierrez, Pat Skubic, and Mike Strauss, together with post-doctoral associates and graduate students, are finishing their work as part of the D0 collaboration at Fermilab, and increasingly focusing their investigations at the Large Hadron Collidor (LHC) as part of the ATLAS Collaboration. Work at the LHC has become even more exciting with the recent discovery by ATLAS and the other collaboration, CMS, of the long-sought Higgs boson, which plays a key role in generating masses for the elementary constituents of matter. Work of the OUHEP group has been in the three areas of hardware, software, and analysis. Now that the Higgs boson has been discovered, completing the Standard Model of fundamental physics, new efforts will focus on finding hints of physics beyond the standard model, such as supersymmetry. The OUHEP theory group (Kim Milton, PI) also consists of four faculty members, Howie Baer, Chung Kao, Kim Milton, and Yun Wang, and associated students and postdocs. They are involved in understanding fundamental issues in formulating theories of the microworld, and in proposing models that carry us past the Standard Model, which is an incomplete description of nature. They therefore work in close concert with their experimental colleagues. One also can study fundamental physics by looking at the large scale structure of the universe; in particular the ``dark energy'' that seems to be causing the universe to expand at an accelerating rate, effectively makes up about 3/4 of the energy in the universe, and yet is totally unidentified. Dark energy and dark matter, which together account for nearly all of the energy in the universe, are an important probe of fundamental physics at the very shortest

  6. 14 CFR 27.1461 - Equipment containing high energy rotors.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Equipment containing high energy rotors. 27... Equipment containing high energy rotors. (a) Equipment containing high energy rotors must meet paragraph (b), (c), or (d) of this section. (b) High energy rotors contained in equipment must be able to...

  7. 14 CFR 29.1461 - Equipment containing high energy rotors.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Equipment containing high energy rotors. 29... § 29.1461 Equipment containing high energy rotors. (a) Equipment containing high energy rotors must meet paragraph (b), (c), or (d) of this section. (b) High energy rotors contained in equipment must...

  8. 14 CFR 25.1461 - Equipment containing high energy rotors.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Equipment containing high energy rotors. 25... § 25.1461 Equipment containing high energy rotors. (a) Equipment containing high energy rotors must meet paragraph (b), (c), or (d) of this section. (b) High energy rotors contained in equipment must...

  9. Aluminium fluoride and magnesium, activators of heterotrimeric GTP-binding proteins, affect high-affinity binding of the fungal toxin fusicoccin to the fusicoccin-binding protein in oat root plasma membranes.

    NARCIS (Netherlands)

    de Boer, A.H.; Van der Molen, G.W.; Prins, H.B.A.; Korthout, H.A.A.J.; van der Hoeven, P.C.J.

    1994-01-01

    The fusicoccin-binding protein was solubilised from purified oat root plasma membranes. The solubilised protein retained full binding activity, provided that protease inhibitors were included. Sodium fluoride reduced the high-affinity [H-3]fusicoccin binding to almost zero in a concentration-depende

  10. Improving the Volume Dependence of Two-Body Binding Energies Calculated with Lattice QCD

    CERN Document Server

    Davoudi, Zohreh

    2011-01-01

    Volume modifications to the binding of two-body systems in large cubic volumes of extent L depend upon the total momentum and exponentially upon the ratio of L to the size of the boosted system. Recent work by Bour et al determined the momentum dependence of the leading volume modifications to nonrelativistic systems with periodic boundary conditions imposed on the single-particle wavefunctions, enabling them to numerically determine the scattering of such bound states using a low-energy effective field theory and Luschers finite-volume method. The calculation of bound nuclear systems directly from QCD using Lattice QCD has begun, and it is important to reduce the systematic uncertainty introduced into such calculations by the finite spatial extent of the gauge-field configurations. We extend the work of Bour et al from nonrelativistic quantum mechanics to quantum field theory by generalizing the work of Luscher and of Gottlieb and Rummukainen to boosted two-body bound states. The volume modifications to bind...

  11. Reveal of small alkanes and isomers using calculated core and valence binding energy spectra and total momentum cross sections

    CERN Document Server

    Yang, Zejin

    2013-01-01

    The present study revealed quantum mechanically that the C1s binding energy spectra of the small alkanes (upto six carbons) provide a clear picture of isomeric chemical shift in linear alkanes and branched isomers, whereas the valence binding energy spectra contain more sensitive information regarding the length of the carbon chains. Total momentum cross sections of the alkanes exhibit the information of the chain length as well as constitutional isomers of the small alkanes. The C1s binding energies of small alkanes (including isomers) are position specific and the terminal carbons have the lowest energies. The length of an alkane chain does not apparently affect the C1s energies so that the terminal carbons (289.11 eV) of pentane are almost the same as those of hexane. The valence binding energy spectra of the alkanes are characterized by inner valence and outer valence regions which are separated by an energy gap at approximately 17 eV. The intensities of the total momentum cross sections of the alkanes ar...

  12. Potential energy surface and binding energy in the presence of an external electric field: modulation of anion-π interactions for graphene-based receptors.

    Science.gov (United States)

    Foroutan-Nejad, Cina; Marek, Radek

    2014-02-14

    Measuring the binding energy or scanning the potential energy surface (PES) of the charged molecular systems in the presence of an external electric field (EEF) requires a careful evaluation of the origin-dependency of the energy of the system and references. Scanning the PES for charged or purely ionic systems for obtaining the intrinsic energy barriers needs careful analysis of the electric work applied on ions by the EEF. The binding energy in the presence of an EEF is different from that in the absence of an electric field as the binding energy is an anisotropic characteristic which depends on the orientation of molecules with respect to the EEF. In this contribution we discuss various aspects of the PES and the concept of binding energy in the presence of an EEF. In addition, we demonstrate that the anion-π bonding properties can be modulated by applying a uniform EEF, which has a more pronounced effect on the larger, more polarizable π-systems. An analogous behavior is presumed for cation-π systems. We predict that understanding the phenomenon introduced in the present account has enormous potential, for example, for separating charged species on the surface of polarizable two-dimensional materials such as graphene or the surface of carbon nanotubes, in desalination of water.

  13. Exciton binding energies and absorption in intermixed GaAs-AlGaAs quantum wells

    Science.gov (United States)

    Meney, Alistair T.

    1992-12-01

    The optical properties of excitons in layer-intermixed GaAs-AlGaAs quantum wells are studied theoretically. The electronic dispersion is obtained using the 6×6 Luttinger-Kohn Hamiltonian for the valence bands, and an accurate expression for the conduction band dispersion which includes the effects of nonparabolicity and warping to fourth order in k. The HH1-CB1 (1s) and LH1-CB1(1s) exciton binding energies are calculated as a function of diffusion time. The absorption for both TE and TM polarization is obtained at several wavelengths, and is seen to decrease significantly with increased intermixing. The decrease in absorption is larger for narrow wells, where the effects of intermixing are more pronounced for a given diffusion time.

  14. Mechanical Control of ATP Synthase Function: Activation Energy Difference between Tight and Loose Binding Sites

    KAUST Repository

    Beke-Somfai, Tamás

    2010-01-26

    Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations using a recent highresolution X-ray structure, we conclude that formation of the P-O bond may be achieved through a transition state (TS) with a planar PO3 - ion. Surprisingly, there is a more than 40 kJ/mol difference between barrier heights of the loose and tight binding sites of the enzyme. This indicates that even a relatively small change in active site conformation, induced by the γ-subunit rotation, may effectively block the back reaction in βTP and, thus, promote ATP. © 2009 American Chemical Society.

  15. Scaling Universality between Band Gap and Exciton Binding Energy of Two-Dimensional Semiconductors

    Science.gov (United States)

    Jiang, Zeyu; Liu, Zhirong; Li, Yuanchang; Duan, Wenhui

    2017-06-01

    Using first-principles G W Bethe-Salpeter equation calculations and the k .p theory, we unambiguously show that for two-dimensional (2D) semiconductors, there exists a robust linear scaling law between the quasiparticle band gap (Eg) and the exciton binding energy (Eb), namely, Eb≈Eg/4 , regardless of their lattice configuration, bonding characteristic, as well as the topological property. Such a parameter-free universality is never observed in their three-dimensional counterparts. By deriving a simple expression for the 2D polarizability merely with respect to Eg, and adopting the screened hydrogen model for Eb, the linear scaling law can be deduced analytically. This work provides an opportunity to better understand the fantastic consequence of the 2D nature for materials, and thus offers valuable guidance for their property modulation and performance control.

  16. Role of Codeposited Impurities in Growth: Dependence of Morphology on Binding and Barrier Energies

    Science.gov (United States)

    Sathiyanarayanan, Rajesh; Hamouda, A. Bh.; Pimpinelli, A.; Einstein, T. L.

    2010-03-01

    The previous talk showed that codeposition of impurity atoms during epitaxial growth could be used for nanostructuring of surfaces. Based on their lateral nearest-neighbor binding energies (ENN) to Cu and their diffusion barriers (Ed) on Cu(001), we classify the candidate impurity atoms into four sets. We find that codeposition of impurities from different sets produce qualitatively different surface morphologies both in the step-flow and the submonolayer (θ<= 0.7 ML) regimes. In the submonolayer regime, we characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.footnotetextA. Pimpinelli, T. L. Einstein, Phys. Rev. Lett. 99, 226102 (2007).

  17. Tibiofibula Transposition in High-Energy Fractures

    Directory of Open Access Journals (Sweden)

    Peter R. Loughenbury

    2016-01-01

    Full Text Available We report two cases of failed attempts at closed reduction of high-energy tibial fractures with an associated fibula fracture. The first case was a 39-year-old male involved in high-speed motorbike collision, while the second was a 14-year-old male who injured his leg following a fall of three metres. Emergency medical services at the scenes of the accidents reported a 90-degree valgus deformity of the injured limb and both limbs were realigned on scene and stabilized. Adequate alignment of the tibia could not be achieved by manipulation under sedation or anaesthesia. Open reduction and exposure of the fracture sites revealed that the distal fibula fragment was “transposed” and entrapped in the medulla of the proximal tibial fragment. Reduction required simulation of the mechanism of injury in order to disengage the fragments and allow reduction. Tibiofibula transposition is a rare complication of high-energy lower limb fractures which has not previously been reported and may prevent adequate closed reduction. Impaction of the distal fibula within the tibial medulla occurs as the limb is realigned by paramedic staff before transfer to hospital. We recommend that when this complication is identified the patient is transferred to the operating room for open reduction and stabilization of the fracture.

  18. Reconstitution of high-affinity opioid agonist binding in brain membranes

    Energy Technology Data Exchange (ETDEWEB)

    Remmers, A.E.; Medzihradsky, F. (Univ. of Michigan Medical School, Ann Arbor (United States))

    1991-03-15

    In synaptosomal membranes from rat brain cortex, the {mu} selective agonist ({sup 3}H)dihydromorphine in the absence of sodium, and the nonselective antagonist ({sup 3}H)naltrexone in the presence of sodium, bound to two populations of opioid receptor sites with K{sub d} values of 0.69 and 8.7 nM for dihydromorphine, and 0.34 and 5.5 nM for naltrexone. The addition of 5 {mu}M guanosine 5{prime}-({gamma}-thio)triphosphate (GTP({gamma}S)) strongly reduced high-affinity agonist but not antagonist binding. Exposure of the membranes to high pH reduced the number of GTP({gamma}-{sup 35}S) binding sites by 90% and low K{sub m}, opioid-sensitive GTPase activity by 95%. In these membranes, high-affinity agonist binding was abolished and modulation of residual binding by GTP({gamma}S) was diminished. Alkali treatment of the glioma cell membranes prior to fusion inhibited most of the low K{sub m} GTPase activity and prevented the reconstitution of agonist binding. The results show that high-affinity opioid agonist binding reflects the ligand-occupied receptor - guanine nucleotide binding protein complex.

  19. GEM applications outside high energy physics

    CERN Document Server

    Duarte Pinto, Serge

    2013-01-01

    From its invention in 1997, the Gas Electron Multiplier has been applied in nuclear and high energy physics experiments. Over time however, other applications have also exploited the favorable properties of GEMs. The use of GEMs in these applications will be explained in principle and practice. This paper reviews applications in research, beam instrumentation and homeland security. The detectors described measure neutral radiations such as photons, x-rays, gamma rays and neutrons, as well as all kinds of charged radiation. This paper provides an overview of the still expanding range of possibilities of this versatile detector concept.

  20. Predictions of High Energy Experimental Results

    Directory of Open Access Journals (Sweden)

    Comay E.

    2010-10-01

    Full Text Available Eight predictions of high energy experimental results are presented. The predictions contain the $Sigma ^+$ charge radius and results of two kinds of experiments using energetic pionic beams. In addition, predictions of the failure to find the following objects are presented: glueballs, pentaquarks, Strange Quark Matter, magnetic monopoles searched by their direct interaction with charges and the Higgs boson. The first seven predictions rely on the Regular Charge-Monopole Theory and the last one relies on mathematical inconsistencies of the Higgs Lagrangian density.

  1. Computing support for High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Avery, P.; Yelton, J. [Univ. of Florida, Gainesville, FL (United States)

    1996-12-01

    This computing proposal (Task S) is submitted separately but in support of the High Energy Experiment (CLEO, Fermilab, CMS) and Theory tasks. The authors have built a very strong computing base at Florida over the past 8 years. In fact, computing has been one of the main contributions to their experimental collaborations, involving not just computing capacity for running Monte Carlos and data reduction, but participation in many computing initiatives, industrial partnerships, computing committees and collaborations. These facts justify the submission of a separate computing proposal.

  2. The High Energy Radiation Pattern from BFKLex

    CERN Document Server

    Chachamis, G

    2016-01-01

    We discuss a recent study on high-energy jet production in the multi-Regge limit done with the use of the Monte Carlo event generator BFKLex which includes collinear improvements in the form of double-log contributions. We will show results for the average transverse momentum and azimuthal angle of the final state jets when at least one of them is very forward in rapidity and another one is very backward. We also discuss the introduction of a new observable which accounts for the average rapidity ratio among subsequent emissions.

  3. Symbolic modeling of high energy beam optics

    CERN Document Server

    Autin, Bruno

    1999-01-01

    A classical problem of computational physics consists of finding the minimum of a chi /sup 2/ like function of many variables. Powerful optimization algorithms have been developed but do not guarantee convergence towards an absolute minimum. Analytical methods can improve the insight into a physical problem but calculations quickly exceed the power of a human brain. There comes the interest of optical design of high energy particle accelerators. The physics background is sketched and emphasis is put on the methodology. In practice, algebraic models may not be precise enough but they usually provide excellent initial conditions for a final numerical optimization. (4 refs).

  4. Siberian Snakes in high-energy accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Mane, S R [Convergent Computing Inc, PO Box 561, Shoreham, NY 11786 (United States); Shatunov, Yu M [Budker Institute of Nuclear Physics, Novosibirsk 630090 (Russian Federation); Yokoya, K [National Laboratory for High-Energy Physics (KEK), 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan)

    2005-09-01

    We review modern techniques to accelerate spin-polarized beams to high energy and to preserve their polarization in storage rings. Crucial to the success of such work is the use of so-called Siberian Snakes. We explain these devices and the reason for their necessity. Closely related to Snakes is the concept of 'spin rotators'. The designs and merits of several types of Snakes and spin rotators are examined. Theoretical work with Snakes and spin rotators, and experimental results from several storage rings, are reviewed, including the so-called Snake resonances. (topical review)

  5. [Experimental and theoretical high energy physics program

    Energy Technology Data Exchange (ETDEWEB)

    Finley, J.; Gaidos, J.A.; Loeffler, F.J.; McIlwain, R.L.; Miller, D.H.; Palfrey, T.R.; Shibata, E.I.; Shipsey, I.P.

    1993-04-01

    Experimental and theoretical high-energy physics research at Purdue is summarized in a number of reports. Subjects treated include the following: the CLEO experiment for the study of heavy flavor physics; gas microstrip detectors; particle astrophysics; affine Kac{endash}Moody algebra; nonperturbative mass bounds on scalar and fermion systems due to triviality and vacuum stability constraints; resonance neutrino oscillations; e{sup +}e{sup {minus}} collisions at CERN; {bar p}{endash}p collisions at FNAL; accelerator physics at Fermilab; development work for the SDC detector at SSC; TOPAZ; D-zero physics; physics beyond the standard model; and the Collider Detector at Fermilab. (RWR)

  6. Reclustering of high energy physics data

    CERN Document Server

    Schaller, M

    1999-01-01

    The coming high energy physics experiments will store Petabytes of data into object databases. Analysis jobs will frequently traverse collections containing millions of stored objects. Clustering is one of the most effective means $9 to enhance the performance of these applications. The paper presents a reclustering algorithm for independent objects contained in multiple possibly overlapping collections on secondary storage. The algorithm decomposes the stored $9 objects into a number of independent chunks and then maps these chunks to a traveling salesman problem. Under a set of realistic assumptions, the number of disk seeks is reduced almost to the theoretical minimum. Experimental results $9 obtained from a prototype are included. (17 refs).

  7. UNIVERSITY OF ARIZONA HIGH ENERGY PHYSICS PROGRAM

    Energy Technology Data Exchange (ETDEWEB)

    Rutherfoord, John P. [University of Arizona; Johns, Kenneth A. [University of Arizona; Shupe, Michael A. [University of Arizona; Cheu, Elliott C. [University of Arizona; Varnes, Erich W. [University of Arizona; Dienes, Keith [University of Arizona; Su, Shufang [University of Arizona; Toussaint, William Doug [University of Arizona; Sarcevic, Ina [University of Arizona

    2013-07-29

    The High Energy Physics Group at the University of Arizona has conducted forefront research in elementary particle physics. Our theorists have developed new ideas in lattice QCD, SUSY phenomenology, string theory phenomenology, extra spatial dimensions, dark matter, and neutrino astrophysics. The experimentalists produced significant physics results on the ATLAS experiment at CERN's Large Hadron Collider and on the D0 experiment at the Fermilab Tevatron. In addition, the experimentalists were leaders in detector development and construction, and on service roles in these experiments.

  8. Horndeski/Galileon in High Energy Collisions

    CERN Document Server

    Latosh, B N

    2016-01-01

    Horndeski/Galileons may be considered as a proper generalization of General Relativity in high energy regime. Thus one may search for manifestation of Galileons interaction in collision experiments. In this paper we give arguments supporting this thesis. Galileon scalar field do not interact with matter via Standard Model interactions, we discuss a mechanism that allows Galileons to have influence on particle collisions. We give reasons to narrow the whole class of Horndeski/Galileons models to one particular term - John term from Fab Four subclass - for this particular issue. We were able to establish the constraint on the model coupling constant.

  9. Weak interactions at high energies. [Lectures, review

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, J.

    1978-08-01

    Review lectures are presented on the phenomenological implications of the modern spontaneously broken gauge theories of the weak and electromagnetic interactions, and some observations are made about which high energy experiments probe what aspects of gauge theories. Basic quantum chromodynamics phenomenology is covered including momentum dependent effective quark distributions, the transverse momentum cutoff, search for gluons as sources of hadron jets, the status and prospects for the spectroscopy of fundamental fermions and how fermions may be used to probe aspects of the weak and electromagnetic gauge theory, studies of intermediate vector bosons, and miscellaneous possibilities suggested by gauge theories from the Higgs bosons to speculations about proton decay. 187 references. (JFP)

  10. Predictions of High Energy Experimental Results

    Directory of Open Access Journals (Sweden)

    Comay E.

    2010-10-01

    Full Text Available Eight predictions of high energy experimental results are presented. The predictions contain the + charge radius and results of two kinds of experiments using energetic pionic beams. In addition, predictions of the failure to find the following objects are presented: glueballs, pentaquarks, Strange Quark Matter, magnetic monopoles searched by their direct interaction with charges and the Higgs boson. The first seven predictions rely on the Regular Charge-Monopole Theory and the last one relies on mathematical inconsistencies of the Higgs Lagrangian density.

  11. Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.

    Science.gov (United States)

    Reif, Maria M; Oostenbrink, Chris

    2014-01-30

    The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio-)chemical thermodynamics. Many important endogenous receptor-binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. Absolute binding free energies, as well as binding free energies relative to another molecule with a different net charge will be affected by artifacts due to the used effective electrostatic interaction function and associated parameters (e.g., size of the computational box). In the present study, charging contributions to binding free energies of small oligoatomic ions to a series of model host cavities functionalized with different chemical groups are calculated with classical atomistic molecular dynamics simulation. Electrostatic interactions are treated using a lattice-summation scheme or a cutoff-truncation scheme with Barker-Watts reaction-field correction, and the simulations are conducted in boxes of different edge lengths. It is illustrated that the charging free energies of the guest molecules in water and in the host strongly depend on the applied methodology and that neglect of correction terms for the artifacts introduced by the finite size of the simulated system and the use of an effective electrostatic interaction function considerably impairs the thermodynamic interpretation of guest-host interactions. Application of correction terms for the various artifacts yields consistent results for the charging contribution to binding free energies and is thus a prerequisite for the valid interpretation or prediction of experimental data via molecular dynamics simulation. Analysis and correction of electrostatic artifacts according to the scheme proposed in the present study should therefore be considered an integral part of careful free-energy calculation studies if changes in the net charge are involved.

  12. Generation of high-performance binding proteins for peptide motifs by affinity clamping

    OpenAIRE

    Koide, Shohei; Huang, Jin

    2013-01-01

    We describe concepts and methodologies for generating “Affinity Clamps”, a new class of recombinant binding proteins that achieve high affinity and high specificity toward short peptide motifs of biological importance, which is a major challenge in protein engineering. The Affinity Clamping concept exploits the potential of nonhomologous recombination of protein domains in generating large changes in protein function and the inherent binding affinity and specificity of the so-called modular i...

  13. Very-high energy emission from pulsars

    CERN Document Server

    Breed, M; Harding, A K

    2016-01-01

    The vast majority of pulsars detected by the Fermi Large Area Telescope (LAT) display exponentially cutoff spectra with cutoffs falling in a narrow band around a few GeV. Early spectral modelling predicted spectral cutoffs at energies of up to 100 GeV, assuming curvature radiation. It was therefore not expected that pulsars would be visible in the very-high energy (VHE) regime (>100 GeV). The VERITAS announcement of the detection of pulsed emission from the Crab pulsar at energies up to 400 GeV (and now up to 1.5 TeV as detected by MAGIC) therefore raised important questions about our understanding of the electrodynamics and local environment of pulsars. H.E.S.S. has now detected pulsed emission from the Vela pulsar down to tens of GeV, making this the second pulsar detected by a ground-based Cherenkov telescope. Deep upper limits have also been obtained by VERITAS and MAGIC for the Geminga pulsar. We will review the latest developments in VHE pulsar science, including an overview of the latest observations, ...

  14. Highly Efficient Contactless Electrical Energy Transmission System

    Science.gov (United States)

    Ayano, Hideki; Nagase, Hiroshi; Inaba, Hiromi

    This paper proposes a new concept for a contactless electrical energy transmission system for an elevator and an automated guided vehicle. The system has rechargeable batteries on the car and electrical energy is supplied at a specific place. When electric power is supplied to the car, it runs automatically and approaches the battery charger. Therefore, a comparatively large gap is needed between the primary transformer at the battery charger and the secondary transformer on the car in order to prevent damage which would be caused by a collision. In this case, a drop of the transformer coupling rate due to the large gap must be prevented. In conventional contactless electrical energy transmission technology, since electric power is received by a pick-up coil from a power line, a large-sized transformer is required. And when the distance over which the car runs is long, the copper loss of the line also increases. The developed system adopts a high frequency inverter using a soft switching method to miniaturize the transformer. The system has a coupling rate of 0.88 for a transformer gap length of 10mm and can operate at 91% efficiency.

  15. Effects of an Intense Laser Field and Hydrostatic Pressure on the Intersubband Transitions and Binding Energy of Shallow Donor Impurities in a Quantum Well

    Institute of Scientific and Technical Information of China (English)

    U. Yesilgul; F. Ungan; E. Kasapoglu; H. Sari; I. S(o)kmen

    2011-01-01

    We have calculated the intersubband transitions and the ground-state binding energies of a hydrogenic donor impurity in a quantum well in the presence of a high-frequency laser field and hydrostatic pressure.The calculations are performed within the effective mass approximation,using a variational method. We conclude that the laser field amplitude and the hydrostatic pressure provide an important effect on the electronic and optical properties of the quantum wells.According to the results obtained from the present work,it is deduced that (i) the binding energies of donor impurity decrease as the laser field increase,(ii) the binding energies of donor impurity increase as the hydrostatic pressure increase,(iii) the intersubband absorption coefficients shift toward lower energies as the hydrostatic pressure increases,(iv) the magnitude of absorption coefficients decrease and also shift toward higher energies as the laser field increase.It is hopeful that the obtained results will provide important improvements in device applications.

  16. Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.

    Directory of Open Access Journals (Sweden)

    Caselle Michele

    2007-09-01

    Full Text Available Abstract Background Specific binding of proteins to DNA is one of the most common ways gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a simple recognition code, therefore the prediction of DNA target sequences is not straightforward. DNA-protein interactions can be studied using computational methods which can complement the current experimental methods and offer some advantages. In the present work we use physical effective potentials to evaluate the DNA-protein binding affinities for the λ repressor-DNA complex for which structural and thermodynamic experimental data are available. Results The binding free energy of two molecules can be expressed as the sum of an intermolecular energy (evaluated using a molecular mechanics forcefield, a solvation free energy term and an entropic term. Different solvation models are used including distance dependent dielectric constants, solvent accessible surface tension models and the Generalized Born model. The effect of conformational sampling by Molecular Dynamics simulations on the computed binding energy is assessed; results show that this effect is in general negative and the reproducibility of the experimental values decreases with the increase of simulation time considered. The free energy of binding for non-specific complexes, estimated using the best energetic model, agrees with earlier theoretical suggestions. As a results of these analyses, we propose a protocol for the prediction of DNA-binding target sequences. The possibility of searching regulatory elements within the bacteriophage λ genome using this protocol is explored. Our analysis shows good prediction capabilities, even in absence of any thermodynamic data and information on the naturally recognized sequence. Conclusion This study supports the conclusion that physics-based methods can offer a completely complementary

  17. Grid computing in high energy physics

    CERN Document Server

    Avery, P

    2004-01-01

    Over the next two decades, major high energy physics (HEP) experiments, particularly at the Large Hadron Collider, will face unprecedented challenges to achieving their scientific potential. These challenges arise primarily from the rapidly increasing size and complexity of HEP datasets that will be collected and the enormous computational, storage and networking resources that will be deployed by global collaborations in order to process, distribute and analyze them. Coupling such vast information technology resources to globally distributed collaborations of several thousand physicists requires extremely capable computing infrastructures supporting several key areas: (1) computing (providing sufficient computational and storage resources for all processing, simulation and analysis tasks undertaken by the collaborations); (2) networking (deploying high speed networks to transport data quickly between institutions around the world); (3) software (supporting simple and transparent access to data and software r...

  18. High Energy Laser for Space Debris Removal

    Energy Technology Data Exchange (ETDEWEB)

    Barty, C; Caird, J; Erlandson, A; Beach, R; Rubenchik, A

    2009-10-30

    The National Ignition Facility (NIF) and Photon Science Directorate at Lawrence Livermore National Laboratory (LLNL) has substantial relevant experience in the construction of high energy lasers, and more recently in the development of advanced high average power solid state lasers. We are currently developing new concepts for advanced solid state laser drivers for the Laser Inertial Fusion Energy (LIFE) application, and other high average power laser applications that could become central technologies for use in space debris removal. The debris population most readily addressed by our laser technology is that of 0.1-10 cm sized debris in low earth orbit (LEO). In this application, a ground based laser system would engage an orbiting target and slow it down by ablating material from its surface which leads to reentry into the atmosphere, as proposed by NASA's ORION Project. The ORION concept of operations (CONOPS) is also described in general terms by Phipps. Key aspects of this approach include the need for high irradiance on target, 10{sup 8} to 10{sup 9} W/cm{sup 2}, which favors short (i.e., picoseconds to nanoseconds) laser pulse durations and high energy per pulse ({approx} > 10 kJ). Due to the target's orbital velocity, the potential duration of engagement is only of order 100 seconds, so a high pulse repetition rate is also essential. The laser technology needed for this application did not exist when ORION was first proposed, but today, a unique combination of emerging technologies could create a path to enable deployment in the near future. Our concepts for the laser system architecture are an extension of what was developed for the National Ignition Facility (NIF), combined with high repetition rate laser technology developed for Inertial Fusion Energy (IFE), and heat capacity laser technology developed for military applications. The 'front-end' seed pulse generator would be fiber-optics based, and would generate a temporally, and

  19. Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding

    Science.gov (United States)

    Sun, Y. Y.; Lee, Kyuho; Kim, Yong-Hyun; Zhang, S. B.

    2009-07-01

    Ab initio calculations show that Ca can decorate organic linkers of metal-organic framework, MOF-5, with a binding energy of 1.25 eV. The Ca-decorated MOF-5 can store molecular hydrogen (H2) in both high gravimetric (4.6 wt %) and high volumetric (36 g/l) capacities. Even higher capacities (5.7 wt % and 45 g/l) can be obtained in a rationally designed covalent organic framework system, COF-α, with decorated Ca. Both density functional theory and second-order Møller-Plesset perturbation calculations show that the H2 binding in these systems is significantly stronger than the van der Waals interactions, which is required for H2 storage at near ambient conditions.

  20. High-energy astrophysics with neutrino telescopes

    Energy Technology Data Exchange (ETDEWEB)

    Chiarusi, T.; Spurio, M. [Universita di Bologna, Dipartimento di Fisica, Bologna (Italy); INFN, Sezione di Bologna, Bologna (Italy)

    2010-02-15

    Neutrino astrophysics offers new perspectives on the Universe investigation: high-energy neutrinos, produced by the most energetic phenomena in our Galaxy and in the Universe, carry complementary (if not exclusive) information about the cosmos with respect to photons. While the small interaction cross section of neutrinos allows them to come from the core of astrophysical objects, it is also a drawback, as their detection requires a large target mass. This is why it is convenient to put huge cosmic neutrino detectors in natural locations, like deep underwater or under-ice sites. In order to supply for such extremely hostile environmental conditions, new frontier technologies are under development. The aim of this work is to review the motivations for high-energy neutrino astrophysics, the present status of experimental results and the technologies used in underwater/ice Cherenkov experiments, with a special focus on the efforts for the construction of a km{sup 3}-scale detector in the Mediterranean Sea. (orig.)

  1. High Energy Density aluminum/oxygen cell

    Science.gov (United States)

    Rudd, E. J.; Gibbons, D. W.

    An alternative to a secondary battery as the power source for vehicle propulsion is a fuel cell, an example of which is the metal/air cell using metals such as aluminum, zinc, or iron. Aluminum is a particularly attractive candidate, with high energy and power densities, environmentally acceptable and having a large, established industrial base for production and distribution. An aluminum/oxygen system is currently under development for a prototype unmanned, undersea vehicle (UUV) for the US navy and recent work has focussed upon low corrosion aluminum alloys, and an electrolyte management system for processing the by-products of the energy-producing reactions. This paper summarizes the progress made in both areas. Anode materials capable of providing high utilization factors over current densities ranging from 5 to 150 mA/cm 2 have been identified, such materials being essential to realize mission life for the UUV. With respect to the electrolyte management system, a filter/precipitator unit has been successfully operated for over 250 h in a large scale, half-cell system.

  2. High energy laser demonstrators for defense applications

    Science.gov (United States)

    Jung, M.; Riesbeck, Th.; Schmitz, J.; Baumgärtel, Th.; Ludewigt, K.; Graf, A.

    2017-01-01

    Rheinmetall Waffe Munition has worked since 30 years in the area of High Energy Laser (HEL) for defence applications, starting from pulsed CO2 to pulsed glass rods lasers. In the last decade Rheinmetall Waffe Munition changed to diode pumped solid state laser (DPSSL) technology and has successfully developed, realised and tested a variety of versatile HEL weapon demonstrators for air- and ground defence scenarios like countering rocket, artillery, mortar, missile (RAMM), unmanned aerial systems (UAS) and unexploded ordnances clearing. By employing beam superimposing technology and a modular laser weapon concept, the total optical power has been successively increased. Stationary weapon platforms, military vehicles and naval platforms have been equipped with high energy laser effectors. The contribution gives a summary of the most recent development stages of Rheinmetalls HEL weapon program. In addition to the stationary 30 kW laser weapon demonstrator, we present vehicle based HEL demonstrators: the 5 kW class Mobile HEL Effector Track V, the 20 kW class Mobile HEL Effector Wheel XX and the 50 kW class Mobile HEL Effector Container L and the latest 10 kW HEL effector integrated in the naval weapon platform MLG 27. We describe the capabilities of these demonstrators against different potential targets. Furthermore, we will show the capability of the 30 kW stationary Laser Weapon Demonstrator integrated into an existing ground based air defence system to defeat saturated attacks of RAMM and UAS targets.

  3. HELIX: The High Energy Light Isotope Experiment

    Science.gov (United States)

    Wakely, Scott

    This is the lead proposal for a new suborbital program, HELIX (High-Energy Light Isotope eXperiment), designed to make measurements of the isotopic composition of light cosmic-ray nuclei from ~200 MeV/nuc to ~10 GeV/nuc. Past measurements of this kind have provided profound insights into the nature and origin of cosmic rays, revealing, for instance, information on acceleration and confinement time scales, and exposing some conspicuous discrepancies between solar and cosmic-ray abundances. The most detailed information currently available comes from the ACE/CRIS mission, but is restricted to energies below a few 100 MeV/nuc. HELIX aims at extending this energy range by over an order of magnitude, where, in most cases, no measurements of any kind exist, and where relativistic time dilation affects the apparent lifetime of radioactive clock nuclei. The HELIX measurements will provide essential information for understanding the propagation history of cosmic rays in the galaxy. This is crucial for properly interpreting several intriguing anomalies reported in recent cosmic-ray measurements, pertaining to the energy spectra of protons, helium, and heavier nuclei, and to the anomalous rise in the positron fraction at higher energy. HELIX employs a high-precision magnet spectrometer to provide measurements which are not achievable by any current or planned instrument. The superconducting magnet originally used for the HEAT payload in five successful high-altitude flights will be combined with state-of-the-art detectors to measure the charge, time-of-flight, magnetic rigidity, and velocity of cosmic-ray particles with high precision. The instrumentation includes plastic scintillators, silicon-strip detectors repurposed from Fermilab's CDF detector, a high-performance gas drift chamber, and a ring-imaging Cherenkov counter employing aerogel radiators and silicon photomultipliers. To reduce cost and technical risk, the HELIX program will be structured in two stages. The first

  4. Exciton and donor binding energies in quantum-well wires and quantum dots a fractional-dimensional space approach

    Institute of Scientific and Technical Information of China (English)

    Li Hong; Kong Xiao-Jun

    2004-01-01

    A simple method for calculating the free-exciton binding energies in the fractional-dimensional-space model for single-quantum-well structure has been extended to quantum-well wires and quantum dots, in which the real anisotropic system is modelled through an effective isotropic environment with a fractional dimension. In this scheme, the fractionaldimensional parameter is chosen via an analytical procedure and involves no ansatz. We calculated the ground-state binding energies of excitons and donors in quantum-well wires with rectangular cross sections. Our results are found to be in good agreement with previous variational calculations and available experimental measurements. We also discussed the ground-state exciton binding energy changing with different shapes of quantum-well wires.

  5. Experimentally Determined Binding Energies of Astrophysically Relevant Hydrocarbons in Pure and H2O-Layered Ices

    Science.gov (United States)

    Behmard, Aida; Graninger, Dawn; Fayolle, Edith; Oberg, Karin I.

    2017-01-01

    Small hydrocarbons represent an important organic reservoir in a variety of interstellar environments. Constraints on desorption temperatures and binding energies of hydrocarbons are thus necessary for accurate predictions of where and in which phase these molecules exist. Through a series of temperature programmed desorption experiments, we determined binding energies of 1, 2, and 3-carbon interstellar hydrocarbons (CH4, C2H2, C2H4, C2H6, C3H4, C3H6, and C3H8) in pure ices and in relation to water ice, the dominant ice constituent during star and planet formation. These empirically determined values can be used to inform observations and models of the molecular spatial distribution in protoplanetary disks, thus providing insight into planetesimal composition. In addition, knowledge of hydrocarbon binding energies will refine simulations of grain surface chemistry, allowing for better predictions of the chemical conditions that lead to the production of complex organic molecules vital for life.

  6. Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations

    Science.gov (United States)

    Szyniszewski, M.; Mostaani, E.; Drummond, N. D.; Fal'ko, V. I.

    2017-02-01

    Excitonic effects play a particularly important role in the optoelectronic behavior of two-dimensional (2D) semiconductors. To facilitate the interpretation of experimental photoabsorption and photoluminescence spectra we provide statistically exact diffusion quantum Monte Carlo binding-energy data for Mott-Wannier models of excitons, trions, and biexcitons in 2D semiconductors. We also provide contact pair densities to allow a description of contact (exchange) interactions between charge carriers using first-order perturbation theory. Our data indicate that the binding energy of a trion is generally larger than that of a biexciton in 2D semiconductors. We provide interpolation formulas giving the binding energy and contact density of 2D semiconductors as functions of the electron and hole effective masses and the in-plane polarizability.

  7. Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

    DEFF Research Database (Denmark)

    Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen

    2010-01-01

    , and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...

  8. Specific high-affinity binding of fatty acids to epidermal cytosolic proteins

    Energy Technology Data Exchange (ETDEWEB)

    Raza, H.; Chung, W.L.; Mukhtar, H. (Department of Dermatology, University Hospitals of Cleveland, Case Western Reserve University, OH (USA))

    1991-08-01

    Cytosol from rat, mouse, and human skin or rat epidermis was incubated with (3H)arachidonic acid, (14C)retinoic acid, (14C)oleic acid, (3H)leukotriene A4, (3H)prostaglandin E2 (PGE2) or (3H) 15-hydroxyeicosatetraenoic acid (15-HETE), and protein-bound ligands were separated using Lipidex-1000 at 4C to assess the binding specificity. The binding of oleic acid and arachidonic acid with rat epidermal cytosol was rapid, saturable, and reversible. Binding of oleic acid was competed out with the simultaneous addition of other ligands and found to be in the following order: arachidonic acid greater than oleic acid greater than linoleic acid greater than lauric acid greater than leukotriene A4 greater than 15-HETE = PGE1 greater than PGE2 = PGF2. Scatchard analysis of the binding with arachidonic acid, oleic acid, and retinoic acid revealed high-affinity binding sites with the dissociation constant in the nM range. SDS-PAGE analysis of the oleic acid-bound epidermal cytosolic protein(s) revealed maximum binding at the 14.5 kDa region. The presence of the fatty acid-binding protein in epidermal cytosol and its binding to fatty acids and retinoic acid may be of significance both in the trafficking and the metabolism of fatty acids and retinoids across the skin.

  9. Role of codeposited impurities during growth. II. Dependence of morphology on binding and barrier energies

    Science.gov (United States)

    Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.; Pimpinelli, A.; Einstein, T. L.

    2011-01-01

    In an accompanying article we showed that surface morphologies obtained through codeposition of a small quantity (2%) of impurities with Cu during growth (step-flow mode, θ = 40 ML) significantly depends on the lateral nearest-neighbor binding energy (ENN) to Cu adatom and the diffusion barrier (Ed) of the impurity atom on Cu(0 0 1). Based on these two energy parameters, ENN and Ed, we classify impurity atoms into four sets. We study island nucleation and growth in the presence of codeposited impurities from different sets in the submonolayer (θ⩽ 0.7 ML) regime. Similar to growth in the step-flow mode, we find different nucleation and growth behavior for impurities from different sets. We characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.

  10. Binding energies of the lithium isoelectronic sequence approaching the critical charge

    Science.gov (United States)

    Katriel, Jacob; Puchalski, Mariusz; Pachucki, Krzysztof

    2012-10-01

    The Simon-Zhislin-Hunziker theorem implies that Zc, the critical charge below which the three electron atom is not bound, is at most 2. The vanishing electron affinity of He implies that Zc is not less than 2. Hence, Zc=2. To elucidate the approach to the critical charge, we calculated nonrelativistic binding energies for the third electron in the ground state, 1s22s2S, and in the first and second excited states, 1s22p2P and 1s23s2S, for nuclear charges approaching Zc. At this limit the quantum defects for both 2S states are found to approach unity. This implies that the orbital specifying the outer (ns,n=2,3) electron becomes a very diffuse (n-1)s-type orbital, except within the relatively tiny space occupied by the inner two-electron shell. For the 2P state the quantum defect approaches zero both as Z→∞ and as Z→2. An expression for the s-p splitting at Z→2 is suggested, that improves upon earlier results based on energies computed (or measured) at integer values of Z. Rigorous large Z asymptotic expressions for the quantum defects in the 1s2ns2S states are presented, exhibiting the expected mild dependence on the principal quantum number.

  11. UPR/Mayaguez High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Mendez, Hector [Univ. of Puerto Rico, Mayaguez (Puerto Rico)

    2014-10-31

    This year the University of Puerto Rico at Mayaguez (UPRM) High Energy Physics (HEP) group continued with the ongoing research program outlined in the grant proposal. The program is centered on the Compact Muon Solenoid (CMS) experiment at the proton-proton (pp) collisions at the Large Hadron Collider (LHC) at CERN in Geneva, Switzerland. The main research focus is on data analysis and on the preparation for the High Luminosity (HL) LHC or experiment detector upgrade. The physics data analysis included Higgs Doublet Search and measurement of the (1) Λ0b branching fraction, (2) B meson mass, and (3) hyperon θ-b lifetime. The detector upgrade included work on the preparations for the Forward Pixel (FPIX) detector Silicon Sensor Testing in a production run at Fermilab. In addition, the group has taken responsibilities on the Software Release through our former research associate Dr. Eric Brownson who acted until last December as a Level Two Offline Manager for the CMS Upgrade. In support of the CMS data analysis activities carried out locally, the UPRM group has built and maintains an excellent Tier3 analysis center in Mayaguez. This allowed us to analyze large data samples and to continue the development of algorithms for the upgrade tracking robustness we started several years ago, and we plan to resume in the near future. This project involves computer simulation of the radiation damage to be suffered at the higher luminosities of the upgraded LHC. This year we continued to serve as a source of outstanding students for the field of high energy physics. Three of our graduate students finished their MS work in May, 2014, Their theses research were on data analysis of heavy quark b-physics. All of them are currently enrolled at Ph.D. physics program across the nation. One of them (Hector Moreno) at New Mexico University (Hector Moreno), one at University of New Hampshire (Sandra Santiesteban) and one at University of

  12. High energy electron beams for ceramic joining

    Energy Technology Data Exchange (ETDEWEB)

    Turman, B.N.; Glass, S.J.; Halbleib, J.A.; Helmich, D.R.; Loehman, R.E. [Sandia National Labs., Albuquerque, NM (United States); Clifford, J.R. [Titan Corp., Albuquerque, NM (United States)

    1994-12-31

    Joining of structural ceramics is possible using high melting point metals such as Mo and Pt that are heated with a high energy electron beam, with the potential for high temperature joining. A 10 MeV electron beam can penetrate through 1 cm of ceramic, offering the possibility of buried interface joining. Because of transient heating and the lower heat capacity of the metal relative to the ceramic, a pulsed high power beam has the potential for melting the metal without decomposing or melting the ceramic. We have demonstrated the feasibility of the process with a series of 10 MeV, 1 kW electron beam experiments. Shear strengths up to 28 MPa have been measured. This strength is comparable to that reported in the literature for bonding silicon nitride to molybdenum with copper-silver-titanium braze, but weaker than that reported for Si{sub 3}N{sub 4}-Si{sub 3}N{sub 4} with gold-nickel braze. The bonding mechanism appears to be a thin silicide layer.

  13. The Advanced Telescope for High Energy Astrophysics

    Science.gov (United States)

    Guainazzi, Matteo

    2017-08-01

    Athena (the Advanced Telescope for High Energy Astrophysics) is a next generation X-ray observatory currently under study by ESA for launch in 2028. Athena is designed to address the Hot and Energetic Universe science theme, which addresses two key questions: 1) How did ordinary matter evolve into the large scale structures we see today? 2) How do black holes grow and shape the Universe. To address these topics Athena employs an innovative X-ray telescope based on Silicon Pore Optics technology to deliver extremely light weight and high throughput, while retaining excellent angular resolution. The mirror can be adjusted to focus onto one of two focal place instruments: the X-ray Integral Field Unit (X-IFU) which provides spatially-resolved, high resolution spectroscopy, and the Wide Field Imager (WFI) which provides spectral imaging over a large field of view, as well as high time resolution and count rate tolerance. Athena is currently in Phase A and the study status will be reviewed, along with the scientific motivations behind the mission.

  14. Effects of Crossed Electric and Magnetic Fields on Shallow Donor Impurity Binding Energy in a Parabolic Quantum Well

    Institute of Scientific and Technical Information of China (English)

    E. Kasapoglu; H. Sari; I. S(o)kmen

    2004-01-01

    @@ We have calculated variationally the ground state binding energy of a hydrogenic donor impurity in a parabolic quantum well in the presence of crossed electric and magnetic fields. These homogeneous crossed fields are such that the magnetic field is parallel to the heterostructure layers and the electric field is applied perpendicular to the magnetic field. The dependence of the donor impurity binding energy to the well width and the strength of the electric and magnetic fields are discussed. We hope that the obtained results will provide important improvements in device applications, especially for a suitable choice of both fields in the narrow well widths.

  15. New High-Energy Nanofiber Anode Materials

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xiangwu; Fedkiw, Peter; Khan, Saad; Huang, Alex; Fan, Jiang

    2013-11-15

    The overall goal of the proposed work was to use electrospinning technology to integrate dissimilar materials (lithium alloy and carbon) into novel composite nanofiber anodes, which simultaneously had high energy density, reduced cost, and improved abuse tolerance. The nanofiber structure allowed the anodes to withstand repeated cycles of expansion and contraction. These composite nanofibers were electrospun into nonwoven fabrics with thickness of 50 μm or more, and then directly used as anodes in a lithium-ion battery. This eliminated the presence of non-active materials (e.g., conducting carbon black and polymer binder) and resulted in high energy and power densities. The nonwoven anode structure also provided a large electrode-electrolyte interface and, hence, high rate capacity and good lowtemperature performance capability. Following are detailed objectives for three proposed project periods. • During the first six months: Obtain anodes capable of initial specific capacities of 650 mAh/g and achieve ~50 full charge/discharge cycles in small laboratory scale cells (50 to 100 mAh) at the 1C rate with less than 20 percent capacity fade; • In the middle of project period: Assemble, cycle, and evaluate 18650 cells using proposed anode materials, and demonstrate practical and useful cycle life (750 cycles of ~70% state of charge swing with less than 20% capacity fade) in 18650 cells with at least twice improvement in the specific capacity than that of conventional graphite electrodes; • At the end of project period: Deliver 18650 cells containing proposed anode materials, and achieve specific capacities greater than 1200 mAh/g and cycle life longer than 5000 cycles of ~70% state of charge swing with less than 20% capacity fade.

  16. Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.

    Directory of Open Access Journals (Sweden)

    Adrien Nicolaï

    Full Text Available ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD of Hsp70 propagates a signal to its substrate-binding domain (SBD. Unbiased MD simulations were performed for Hsp70-DnaK chaperone in nucleotide-free, ADP-bound and ATP-bound states. The simulations revealed that the SBD does not interact with the NBD for DnaK in its nucleotide-free and ADP-bound states whereas the docking of the SBD was found in the ATP-bound state. The docked state induced by ATP binding found in MD is an intermediate state between the initial nucleotide-free and final ATP-bound states of Hsp70. The analysis of the FEL projected along the amino-acid sequence permitted to identify a subset of 27 protein internal coordinates corresponding to a network of 91 key residues involved in the conformational change induced by ATP binding. Among the 91 residues, 26 are identified for the first time, whereas the others were shown relevant for the allosteric communication of Hsp70 s in several experiments and bioinformatics analysis. The FEL analysis revealed also the origin of the ATP-induced structural modifications of the SBD recently measured by Electron Paramagnetic Resonance. The pathway between the nucleotide-free and the intermediate state of DnaK was extracted by applying principal component analysis to the subset of internal coordinates describing the transition. The methodology proposed is general and could be applied to analyze allosteric communication in

  17. Gamma-ray bursts at high and very high energies

    Science.gov (United States)

    Piron, Frédéric

    2016-06-01

    Gamma-Ray Bursts (GRBs) are extra-galactic and extremely energetic transient emissions of gamma rays, which are thought to be associated with the death of massive stars or the merger of compact objects in binary systems. Their huge luminosities involve the presence of a newborn stellar-mass black hole emitting a relativistic collimated outflow, which accelerates particles and produces non-thermal emissions from the radio domain to the highest energies. In this article, I review recent progresses in the understanding of GRB jet physics above 100 MeV, based on Fermi observations of bright GRBs. I discuss the physical implications of these observations and their impact on GRB modeling, and I present some prospects for GRB observation at very high energies in the near future. xml:lang="fr"

  18. Gamma-Ray Bursts at high and very high energies

    CERN Document Server

    Piron, F

    2015-01-01

    Gamma-Ray Bursts (GRBs) are extra-galactic and extremely energetic transient emissions of gamma rays, which are thought to be associated with the death of massive stars or the merger of compact objects in binary systems. Their huge luminosities involve the presence a newborn stellar-mass black hole emitting a relativistic collimated outflow, which accelerates particles and produces non-thermal emissions from the radio domain to the highest energies. In this article, I review recent progresses in the understanding of GRB jet physics above 100 MeV, based on Fermi observations of bright GRBs. I discuss the physical implications of these observations and their impact on GRB modeling, and I present some prospects for GRB observation at very high energies in the near future.

  19. Double charge exchange at high impact energies

    Science.gov (United States)

    Belkić, Dževad

    1994-03-01

    In fast ion-atom collisions, double ionization always dominates the two-electron transfer. For this reason, an adequate description of double charge exchange requires proper inclusion of intermediate ionization channels. This is even more important in two- than in one-electron transitions. First-order Born-type perturbation theories ignore throughout these electronic continuum intermediate states and hence provide utterly unreliable high energy cross sections for two-electron capture processes. Therefore, it is essential to use second- and higher-order theories, which include the intermediate ionization continua of the two electrons in an approximate manner. In the present paper, a new second-order theory called the Born distorted wave (BDW) approximation is introduced and implemented in the case of symmetric resonant double electron capture from the ground state of helium by fast alpha particles. A genuine four-body formalism is adopted, in contrast to the conventional independent particle model of atomic scattering theory. The obtained results for the total cross sections are compared with the available experimental data, and satisfactory agreement is recorded. As the incident energy increases, a dramatic improvement is obtained in going from the CB1 to the BDW approximation, since the latter closely follows the measurement, whereas the former overestimates the observed total cross sections by two orders of magnitude. This strongly indicates that the role of continuum intermediate states is decisive, even at those incident energies for which the Thomas double scattering effects are not important. This is in sharp contrast to the case of one-electron transfer atomic reactions.

  20. The Shifts of Band Gap and Binding Energies of Titania/Hydroxyapatite Material

    Directory of Open Access Journals (Sweden)

    Nguyen Thi Truc Linh

    2014-01-01

    Full Text Available The titania/hydroxyapatite (TiO2/HAp product was prepared by precipitating hydroxyapatite in the presence of TiO(OH2 gel in the hydrothermal system. The characteristics of the material were determined by using the measurements such as X-ray photoemission spectroscopy (XPS, X-ray diffraction (XRD, diffuse reflectance spectra (DRS, transmission electron microscopy (TEM, scanning electron microscopy (SEM, and energy dispersive X-ray (EDX. The XPS analysis showed that the binding energy values of Ca (2p1/2, 2p3/2, P (2p1/2, 2p3/2, and O 1s levels related to hydroxyapatite phase whereas those of Ti (2p3/2, 2p1/2 levels corresponded with the characterization of titanium (IV in TiO2. The XRD result revealed that TiO2/HAp sample had hydroxyapatite phase, but anatase or rutile phases were not found out. TEM image of TiO2/HAp product showed that the surface of the plate-shaped HAp particles had a lot of smaller particles which were considered as the compound of Ti. The experimental band gap of TiO2/HAp material calculated by the DRS measurement was 3.6 eV, while that of HAp pure was 5.3 eV and that of TiO2 pure was around 3.2 eV. The shift of the band gap energy of TiO2 in the range of 3.2–3.6 eV may be related to the shifts of Ti signals of XPS spectrum.

  1. High Energy Physics. Ultimate Structure of Matter and Energy.

    Energy Technology Data Exchange (ETDEWEB)

    1979-04-01

    Some of the principle discoveries and insights and their development up to today are sketched. It is shown how one layer after another was discovered by penetrating farther into the structure of matter. covered are the mounting energy scale, discoveries at thigh energy frontier, the families of quarks and leptons, the four forces of nature, some achievements of the past few years, particle accelerators and experimental apparatus. A glossary of terms is included.

  2. Energy storage via high temperature superconductivity (SMES)

    Energy Technology Data Exchange (ETDEWEB)

    Mikkonen, R. [Tampere Univ. of Technology (Finland)

    1998-10-01

    The technology concerning high temperature superconductors (HTS) is matured to enabling different kind of prototype applications including SMES. Nowadays when speaking about HTS systems, attention is focused on the operating temperature of 20-30 K, where the critical current and flux density are fairly close to 4.2 K values. In addition by defining the ratio of the energy content of a novel HTS magnetic system and the required power to keep the system at the desired temperature, the optimum settles to the above mentioned temperature range. In the frame of these viewpoints a 5 kJ HTS SMES system has been designed and tested at Tampere University of Technology with a coil manufactured by American Superconductor (AMSC). The HTS magnet has inside and outside diameters of 252 mm and 317 mm, respectively and axial length of 66 mm. It operates at 160 A and carries a total of 160 kA-turns to store the required amount of energy. The effective magnetic inductance is 0.4 H and the peak axial field is 1.7 T. The magnet is cooled to the operating temperature of 20 K with a two stage Gifford-McMahon type cryocooler with a cooling power of 60 W at 77 K and 8 W at 20 K. The magnetic system has been demonstrated to compensate a short term loss of power of a sensitive consumer

  3. High Energy Emissions from Young Stellar Objects

    Indian Academy of Sciences (India)

    A. C. Das; Ashok Ambastha

    2012-03-01

    X-ray emissions from Young Stellar Objects (YSO) are detected by many X-ray missions that are providing important information about their properties. However, their emission processes are not fully understood. In this research note, we propose a model for the generation of emissions from a YSO on the basis of a simple interaction between the YSO and its surrounding circumstellar accretion disc containing neutral gas and charged dust. It is assumed that the YSO has a weak dipole type magnetic field and its field lines are threaded into the circumstellar disc. Considering the motion of ions and charged dust particles in the presence of neutral gas, we show that the sheared dust-neutral gas velocities can lead to a current along the direction of ambient magnetic field. Magnitude of this current can become large and is capable of generating an electric field along the magnetic field lines. It is shown how the particles can gain energy up to MeV range and above, which can produce high-energy radiations from the YSO.

  4. Precision timing calorimeter for high energy physics

    Science.gov (United States)

    Anderson, Dustin; Apresyan, Artur; Bornheim, Adolf; Duarte, Javier; Peña, Cristián; Spiropulu, Maria; Trevor, Jason; Xie, Si; Ronzhin, Anatoly

    2016-07-01

    Scintillator based calorimeter technology is studied with the aim to achieve particle detection with a time resolution on the order of a few 10 ps for photons and electrons at energies of a few GeV and above. We present results from a prototype of a 1.4×1.4×11.4 cm3 sampling calorimeter cell consisting of tungsten absorber plates and Cerium-doped Lutetium Yttrium Orthosilicate (LYSO) crystal scintillator plates. The LYSO plates are read out with wave lengths shifting fibers which are optically coupled to fast photo detectors on both ends of the fibers. The measurements with electrons were performed at the Fermilab Test Beam Facility (FTBF) and the CERN SPS H2 test beam. In addition to the baseline setup plastic scintillation counter and a MCP-PMT were used as trigger and as a reference for a time of flight measurement (TOF). We also present measurements with a fast laser to further characterize the response of the prototype and the photo sensors. All data were recorded using a DRS4 fast sampling digitizer. These measurements are part of an R&D program whose aim is to demonstrate the feasibility of building a large scale electromagnetic calorimeter with a time resolution on the order of 10 ps, to be used in high energy physics experiments.

  5. High-energy astroparticle physics with CALET

    CERN Document Server

    Maestro, Paolo

    2013-01-01

    The CALorimetric Electron Telescope (CALET) will be installed on the Exposure Facility of the Japanese Experiment Module (JEM-EF) on the International Space Station (ISS) in 2014 where it will measure the cosmic-ray fluxes for five years. Its main scientific goals are to search for dark matter, investigate the mechanism of cosmic-ray acceleration and propagation in the Galaxy and discover possible astrophysical sources of high-energy electrons nearby the Earth. The instrument, under construction, consists of two layers of segmented plastic scintillators for the cosmic-ray charge identification (CHD), a 3 X$_0$-thick tungsten-scintillating fiber imaging calorimeter (IMC) and a 27 X$_0$-thick lead-tungstate calorimeter (TASC). The CHD can provide single-element separation in the interval of atomic number Z from 1 to 40, while IMC and TASC can measure the energy of cosmic-ray particles with excellent resolution in the range from few GeV up to several hundreds of TeV. Moreover, IMC and TASC provide the longitudin...

  6. Ultra-High Energy Probes of Classicalization

    CERN Document Server

    Dvali, Gia

    2012-01-01

    Classicalizing theories are characterized by a rapid growth of the scattering cross section. This growth converts these sort of theories in interesting probes for ultra-high energy experiments even at relatively low luminosity, such as cosmic rays or Plasma Wakefield accelerators. The microscopic reason behind this growth is the production of N-particle states, classicalons, that represent self-sustained lumps of soft Bosons. For spin-2 theories this is the quantum portrait of what in the classical limit are known as black holes. We emphasize the importance of this quantum picture which liberates us from the artifacts of the classical geometric limit and allows to scan a much wider landscape of experimentally-interesting quantum theories. We identify a phenomenologically-viable class of spin-2 theories for which the growth of classicalon production cross section can be as efficient as to compete with QCD cross section already at 100 TeV energy, signaling production of quantum black holes with graviton occupat...

  7. The KLOE-2 High Energy Tagger Detector

    CERN Document Server

    Babusci, D; Iafolla, L; Iannarelli, M; Mascolo, M; Messi, R; Moricciani, D; Saputi, A; Turri, E

    2012-01-01

    In order to fully reconstruct to the reaction e+e- to e+e- gamma-gamma in the energy region of the phi meson production, new detectors along the DAFNE beam line have to be installed in order to detect the scattered e+e-. The High Energy Tagger (HET) detector measures the deviation of leptons from their main orbit by determining their position and timing so to tag gamma-gamma physics events and disentangle them from background. The HET detectors are placed at the exit of the DAFNE dipole magnets, 11 m away from the IP, both on positron and electron lines. The HET sensitive area is made up of a set of 28 plastic scintillators. A dedicated DAQ electronics board based on a Xilinx Virtex-5 FPGA have been developed for this detector. It provides a MultiHit TDC with a time resolution of the order of 500 ps and the possibility to acquire data any 2.5 ns, thus allowing to clearly identify the correct bunch crossing. First results of the commissioning run are presented.

  8. High Energy Activation Data Library (HEAD-2009)

    CERN Document Server

    Korovin, Yury A; Konobeyev, Alexander Yu; Stankovskiy, Alexey Yu; Mashnik, Stepan G

    2010-01-01

    A proton activation data library for 682 nuclides from 1-H to 210-Po in the energy range from 150 MeV up to 1 GeV was developed. To calculate proton activation data, the MCNPX 2.6.0 and CASCADE/INPE codes were chosen. Different intranuclear cascade, preequilibrium, and equilibrium nuclear reaction models and their combinations were used. The optimum calculation models have been chosen on the basis of statistical correlations for calculated and experimental proton data taken from the EXFOR library of experimental nuclear data. All the data are written in ENDF-6 format. The library is called HEPAD-2008 (High-Energy Proton Activation Data). A revision of IEAF-2005 neutron activation data library has been performed: A set of nuclides for which the cross-section data can be (and were) updated using more modern and improved models is specified, and the corresponding calculations have been made in the present work. The new version of the library is called IEAF-2009. The HEPAD-2008 and IEAF-2009 are merged to the fin...

  9. Precision timing calorimeter for high energy physics

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Dustin; Apresyan, Artur [California Institute of Technology, Pasadena, CA 91125 (United States); Bornheim, Adolf, E-mail: bornheim@hep.caltech.edu [California Institute of Technology, Pasadena, CA 91125 (United States); Duarte, Javier; Peña, Cristián; Spiropulu, Maria; Trevor, Jason; Xie, Si [California Institute of Technology, Pasadena, CA 91125 (United States); Ronzhin, Anatoly [Fermi National Accelerator Laboratory, PO Box 500, Batavia, IL 60510-5011 (United States)

    2016-07-11

    Scintillator based calorimeter technology is studied with the aim to achieve particle detection with a time resolution on the order of a few 10 ps for photons and electrons at energies of a few GeV and above. We present results from a prototype of a 1.4×1.4×11.4 cm{sup 3} sampling calorimeter cell consisting of tungsten absorber plates and Cerium-doped Lutetium Yttrium Orthosilicate (LYSO) crystal scintillator plates. The LYSO plates are read out with wave lengths shifting fibers which are optically coupled to fast photo detectors on both ends of the fibers. The measurements with electrons were performed at the Fermilab Test Beam Facility (FTBF) and the CERN SPS H2 test beam. In addition to the baseline setup plastic scintillation counter and a MCP-PMT were used as trigger and as a reference for a time of flight measurement (TOF). We also present measurements with a fast laser to further characterize the response of the prototype and the photo sensors. All data were recorded using a DRS4 fast sampling digitizer. These measurements are part of an R&D program whose aim is to demonstrate the feasibility of building a large scale electromagnetic calorimeter with a time resolution on the order of 10 ps, to be used in high energy physics experiments.

  10. Transverse microanalysis of high energy Ion implants

    Energy Technology Data Exchange (ETDEWEB)

    Dooley, S.P.; Jamieson, D.N.; Nugent, K.W.; Prawer, S. [Melbourne Univ., Parkville, VIC (Australia). School of Physics

    1996-12-31

    High energy ion implants in semiconductor materials have been analyzed by Channeling Contrast Microscopy (CCM) perpendicular to the implant direction, allowing imaging of the entire ion track. The damage produced by Channeled and Random 1.4 MeV H{sup +} implants into the edge of a <100> type IIa diamond wafer were analyzed by channeling into the face of the crystal. The results showed negligible damage in the surface region of the implants, and swelling induced misalignment at the end of range of the implants. Channeled 1.4 MeV H{sup +} implants in diamond had a range only 9% deeper than Random implants, which could be accounted for by dechanneling of the beam. The channeling of H{sup +}{sub 2} ions has been previously found to be identical to that of protons of half energy, however the current experiment has shown a 1% increase in {chi}{sub min} for H{sup +}{sub 2} in diamond compared to H{sup +} at 1,2 MeV per proton. This is due to repulsion between protons within the same channel. 5 refs., 2 figs.

  11. High Energy Astrophysics with the HAWC Observatory

    Science.gov (United States)

    Weisgarber, Thomas

    2014-08-01

    The High Altitude Water Cherenkov (HAWC) Observatory detects astrophysical gamma rays and cosmic rays in the energy range from 100 GeV to 100 TeV. Located at an elevation of 4100 meters on the slopes of Sierra Negra in the Mexican state of Puebla, HAWC comprises an array of 300 water Cherenkov tanks covering an area of 22000 square meters and is scheduled for completion in 2014. Using 1200 upward-facing photomultiplier tubes distributed throughout the tanks, HAWC measures the Cherenkov radiation generated by air-shower particles, from which the direction and energy of the primary particle may be determined. The detector has been taking data as a partial array for more than a year. I will highlight cosmic-ray and gamma-ray observations from this initial data set, including measurements of the cosmic-ray anisotropy and searches for transient sources. I will also discuss the expected contributions of HAWC to gamma-ray science as the detector enters full operation in the coming year.

  12. High-intensity sweeteners and energy balance.

    Science.gov (United States)

    Swithers, Susan E; Martin, Ashley A; Davidson, Terry L

    2010-04-26

    Recent epidemiological evidence points to a link between a variety of negative health outcomes (e.g. metabolic syndrome, diabetes and cardiovascular disease) and the consumption of both calorically sweetened beverages and beverages sweetened with high-intensity, non-caloric sweeteners. Research on the possibility that non-nutritive sweeteners promote food intake, body weight gain, and metabolic disorders has been hindered by the lack of a physiologically-relevant model that describes the mechanistic basis for these outcomes. We have suggested that based on Pavlovian conditioning principles, consumption of non-nutritive sweeteners could result in sweet tastes no longer serving as consistent predictors of nutritive postingestive consequences. This dissociation between the sweet taste cues and the caloric consequences could lead to a decrease in the ability of sweet tastes to evoke physiological responses that serve to regulate energy balance. Using a rodent model, we have found that intake of foods or fluids containing non-nutritive sweeteners was accompanied by increased food intake, body weight gain, accumulation of body fat, and weaker caloric compensation, compared to consumption of foods and fluids containing glucose. Our research also provided evidence consistent with the hypothesis that these effects of consuming saccharin may be associated with a decrement in the ability of sweet taste to evoke thermic responses, and perhaps other physiological, cephalic phase, reflexes that are thought to help maintain energy balance.

  13. A High-Affinity Metal-Binding Peptide From Escherichia Coli Hypb

    Energy Technology Data Exchange (ETDEWEB)

    Chung, K.C.Chan; Cao, L.; Dias, A.V.; Pickering, I.J.; George, G.N.; Zamble, D.B.

    2009-05-12

    The high-affinity nickel-binding site of the Escherichia coli [NiFe]-hydrogenase accessory protein HypB was localized to residues at the immediate N-terminus of the protein. Modification of a metal-binding fusion protein, site-directed mutagenesis experiments, and DFT calculations were used to identify the N-terminal amine as a ligand as well as the three cysteine residues in the CXXCGCXXX motif. This sequence can be removed from the protein and both a synthesized peptide and a protein fusion bind nickel with a similar affinity and the same structure as the parent metalloprotein, indicating the self-sufficiency of this high-affinity nickel-binding sequence.

  14. High-throughput engineering and analysis of peptide binding to class II MHC.

    Science.gov (United States)

    Jiang, Wei; Boder, Eric T

    2010-07-27

    Class II major histocompatibility complex (MHC-II) proteins govern stimulation of adaptive immunity by presenting antigenic peptides to CD4+ T lymphocytes. Many allelic variants of MHC-II exist with implications in peptide presentation and immunity; thus, high-throughput experimental tools for rapid and quantitative analysis of peptide binding to MHC-II are needed. Here, we present an expression system wherein peptide and MHC-II are codisplayed on the surface of yeast in an intracellular association-dependent manner and assayed by flow cytometry. Accordingly, the relative binding of different peptides and/or MHC-II variants can be assayed by genetically manipulating either partner, enabling the application of directed evolution approaches for high-throughput characterization or engineering. We demonstrate the application of this tool to map the side-chain preference for peptides binding to HLA-DR1 and to evolve novel HLA-DR1 mutants with altered peptide-binding specificity.

  15. Effect of Magnetic Field and Shell Thickness on Binding Energies of a ZnSe/ZnS Core Shell Quantum Dot

    Science.gov (United States)

    Bhat, Bashir Mohi ud din; Parvaiz, Muhammad Shunaid; Sen, Pratima

    2017-02-01

    We investigated the effect of external magnetic field and shell thickness on the binding energies of a ZnSe/ZnS core shell quantum dot. The binding energies were calculated using the variational method within the effective mass approximation and confinement potential. The binding energy of the 2 s and 2 p + states was found to increase with magnetic field. However, the 2 p 0 state was found to be independent of the magnetic field at a shell thickness of 0.5 nm. Degeneracy of the lifted 2 p states was found to occur. The results also showed that the electron binding energy increases at the outset with the increasing shell thickness, and at larger shell thicknesses, the binding energy saturates. The binding energy was found to be decreasing with increasing core diameter and becomes appreciably smaller at core radius of 0.42 nm. The observed results were compared with the previously reported results.

  16. Energy efficiency indicators for high electric-load buildings

    Energy Technology Data Exchange (ETDEWEB)

    Aebischer, Bernard; Balmer, Markus A.; Kinney, Satkartar; Le Strat, Pascale; Shibata, Yoshiaki; Varone, Frederic

    2003-06-01

    Energy per unit of floor area is not an adequate indicator for energy efficiency in high electric-load buildings. For two activities, restaurants and computer centres, alternative indicators for energy efficiency are discussed.

  17. Transverse Lambda polarization at high energy colliders

    CERN Document Server

    Boer, Daniel

    2010-01-01

    Measurements of transverse polarization of Lambda hyperons produced in high energy pp collisions may help to address several open issues about Lambda production and polarization mechanisms, such as the amount of SU(3) breaking, the importance of gluons and sea quarks, and the origin of spontaneous Lambda polarization. The process p + p -> Lambda^\\uparrow + jet + X at midrapidity is ideally suited for this purpose, for instance at LHC's ALICE experiment. New expressions and predictions are presented for the transverse Lambda polarization in this process, within a factorized description which involves transverse momentum and spin dependence in the fragmentation process. Uncertainties from the unpolarized Lambda fragmentation functions, due to the unknown magnitude of SU(3) breaking and the apparent inconsistency between pp and e^+ e^- data, are investigated.

  18. Dipoles for High-Energy LHC

    CERN Document Server

    Todesco, E; De Rijk, G; Rossi, L

    2014-01-01

    For the High Energy LHC, a study of a 33 TeV center of mass collider in the LHC tunnel, main dipoles of 20 T operational field are needed. In this paper we first review the conceptual design based on block coil proposed in the Malta workshop, addressing the issues related to coil fabrication and assembly. We then propose successive simplifications of this design, associating a cost estimate of the conductor. We then analyse a block layout for a 15 T magnet. Finally, we consider two layouts based on the D20 and HD2 short models built by LBL. A first analysis of the aspects related to protection of these challenging magnets is given.

  19. High energy physics, past, present and future

    Science.gov (United States)

    Sugawara, Hirotaka

    2017-03-01

    At the beginning of last century we witnessed the emergence of new physics, quantum theory and gravitational theory, which gave us correct understanding of the world of atoms and deep insight into the structure of universe we live in. Towards the end of the century, string theory emerged as the most promising candidate to unify these two theories. In this talk, I would like to assert that the understanding of the origin of physical constants, ℏ (Planck constant) for quantum theory, and G (Newton’s gravitational constant) for gravitational theory within the framework of string theory is the key to understanding string theory. Then, I will shift to experimental high energy physics and discuss the necessity of world-wide collaboration in the area of superconducting technology which is essential in constructing the 100 TeV hadron collider.

  20. Nonextensive statistical mechanics and high energy physics

    Directory of Open Access Journals (Sweden)

    Tsallis Constantino

    2014-04-01

    Full Text Available The use of the celebrated Boltzmann-Gibbs entropy and statistical mechanics is justified for ergodic-like systems. In contrast, complex systems typically require more powerful theories. We will provide a brief introduction to nonadditive entropies (characterized by indices like q, which, in the q → 1 limit, recovers the standard Boltzmann-Gibbs entropy and associated nonextensive statistical mechanics. We then present somerecent applications to systems such as high-energy collisions, black holes and others. In addition to that, we clarify and illustrate the neat distinction that exists between Lévy distributions and q-exponential ones, a point which occasionally causes some confusion in the literature, very particularly in the LHC literature

  1. Microfluidic Scintillation Detectors for High Energy Physics

    CERN Document Server

    Maoddi, Pietro; Mapelli, Alessandro

    This thesis deals with the development and study of microfluidic scintillation detectors, a technology of recent introduction for the detection of high energy particles. Most of the interest for such devices comes from the use of a liquid scintillator, which entails the possibility of changing the active material in the detector, leading to increased radiation resistance. A first part of the thesis focuses on the work performed in terms of design and modelling studies of novel prototype devices, hinting to new possibilities and applications. In this framework, the simulations performed to validate selected designs and the main technological choices made in view of their fabrication are addressed. The second part of this thesis deals with the microfabrication of several prototype devices. Two different materials were studied for the manufacturing of microfluidic scintillation detectors, namely the SU-8 photosensitive epoxy and monocrystalline silicon. For what concerns the former, an original fabrication appro...

  2. Process in high energy heavy ion acceleration

    Science.gov (United States)

    Dinev, D.

    2009-03-01

    A review of processes that occur in high energy heavy ion acceleration by synchrotrons and colliders and that are essential for the accelerator performance is presented. Interactions of ions with the residual gas molecules/atoms and with stripping foils that deliberately intercept the ion trajectories are described in details. These interactions limit both the beam intensity and the beam quality. The processes of electron loss and capture lie at the root of heavy ion charge exchange injection. The review pays special attention to the ion induced vacuum pressure instability which is one of the main factors limiting the beam intensity. The intrabeam scattering phenomena which restricts the average luminosity of ion colliders is discussed. Some processes in nuclear interactions of ultra-relativistic heavy ions that could be dangerous for the performance of ion colliders are represented in the last chapter.

  3. Monolithic pixel detectors for high energy physics

    CERN Document Server

    Snoeys, W

    2013-01-01

    Monolithic pixel detectors integrating sensor matrix and readout in one piece of silicon have revolutionized imaging for consumer applications, but despite years of research they have not yet been widely adopted for high energy physics. Two major requirements for this application, radiation tolerance and low power consumption, require charge collection by drift for the most extreme radiation levels and an optimization of the collected signal charge over input capacitance ratio ( Q / C ). It is shown that monolithic detectors can achieve Q / C for low analog power consumption and even carryout the promise to practically eliminate analog power consumption, but combining suf fi cient Q / C , collection by drift, and integration of readout circuitry within the pixel remains a challenge. An overview is given of different approaches to address this challenge, with possible advantages and disadvantages.

  4. High energy flare physics group summary

    Science.gov (United States)

    Ryan, J. M.; Kurfess, J. D.

    1989-01-01

    The contributions of the High Energy Flare Physics Special Session in the American Astronomical Society Solar Physics Division Meeting are reviewed. Oral and poster papers were presented on observatories and instruments available for the upcoming solar maximum. Among these are the space-based Gamma Ray Observatory, the Solar Flare and Cosmic Burst Gamma Ray Experiment on the Ulysses spacecraft, the Soft X Ray Telescope on the spacecraft Solar-A, and the balloon-based Gamma Ray Imaging Device. Ground based observatories with new capabilities include the BIMA mm-wave interferometer (Univ. of California, Berkeley; Univ. of Illinois; Univ. of Maryland), Owens Valley Radio Observatory and the Very Large Array. The highlights of the various instrument performances are reported and potential data correlations and collaborations are suggested.

  5. High energy neutrinos from astrophysical sources

    CERN Document Server

    Perrone, L

    2002-01-01

    Summary form only given. High energy muon neutrinos coming from astrophysical sources could be detected as upward-going muons produced in charged-current interactions of nu /sub mu /'s with the matter surrounding the detector. About 1300 events have been analyzed. We present the results of a search for either a diffuse astrophysical neutrino flux or a point-like source of neutrinos in the sample of upward-going muons gathered by MACRO. We find no evidence for either type of signal. The muon flux upper limit for the diffuse signal has been set at the level of 1.5*10/sup -14/cm/sup -2/ s/sup -1/ sr/sup -1/. (1 refs).

  6. Stochastic cooling of a high energy collider

    Energy Technology Data Exchange (ETDEWEB)

    Blaskiewicz, M.; Brennan, J.M.; Lee, R.C.; Mernick, K.

    2011-09-04

    Gold beams in RHIC revolve more than a billion times over the course of a data acquisition session or store. During operations with these heavy ions the event rates in the detectors decay as the beams diffuse. A primary cause for this beam diffusion is small angle Coloumb scattering of the particles within the bunches. This intra-beam scattering (IBS) is particularly problematic at high energy because the negative mass effect removes the possibility of even approximate thermal equilibrium. Stochastic cooling can combat IBS. A theory of bunched beam cooling was developed in the early eighties and stochastic cooling systems for the SPS and the Tevatron were explored. Cooling for heavy ions in RHIC was also considered.

  7. High energy reactions and string theory

    CERN Document Server

    Peschanski, R

    2002-01-01

    String theory has long ago been initiated by the quest for a theoretical explanation of the observed high-energy ``Reggeization'' of strong interaction amplitudes. In terms of quantum field theory, it is the so-called ``soft'' regime, where the coupling constant is expected to be large and thus perturbative calculations inadequate. However, since then, no convincing derivation of the link between gauge field theory at strong coupling and string theory has come out. This 35-years-old puzzle is thus still unsolved. We discuss how modern tools like the AdS/CFT correspondence give a new insight on the problem by applying it to two-body elastic and inelastic scattering amplitudes. We obtain a geometrical interpretation of Reggeization and its relation with confinement in gauge theory.

  8. High-energy evolution to three loops

    CERN Document Server

    Caron-Huot, Simon

    2016-01-01

    The Balitsky-Kovchegov equation describes the high-energy growth of gauge theory scattering amplitudes as well as nonlinear saturation effects which stop it. We obtain the three-loop corrections to this equation in planar $\\mathcal{N}=4$ super Yang-Mills theory. Our method exploits a recently established equivalence with the physics of soft wide-angle radiation, so-called non-global logarithms, and thus yields at the same time the three-loop evolution equation for non-global logarithms. As a by-product of our analysis, we develop a Lorentz-covariant method to subtract infrared and collinear divergences in cross-section calculations in the planar limit. We compare our result in the linear regime with a recent prediction for the so-called Pomeron trajectory, and compare its collinear limit with predictions from the spectrum of twist-two operators.

  9. Non-collinearity in high energy processes

    Indian Academy of Sciences (India)

    P J Mulders

    2009-01-01

    We discuss the treatment of intrinsic transverse momenta in high energy scattering processes. Within the field theoretical framework of QCD, the process is described in terms of correlators containing quark and gluon fields. The correlators, parametrized in terms of distribution and fragmentation functions, contain matrix elements of nonlo-cal field configurations requiring a careful treatment to assure colour gauge invariance. It leads to nontrivial gauge links connecting the parton fields. For the transverse momentum- dependent correlators the gauge links give rise to time reversal odd phenomena, showing up as single spin and azimuthal asymmetries. The gauge links, arising from multi-gluon initial and final state interactions, depend on the colour flow in the process, challenging universality.

  10. Experiments with high-energy neutrino beams.

    Science.gov (United States)

    Steinberger, J

    1989-09-15

    Experiments in which high-energy neutrinos were used as projectiles have made substantial contributions to our understanding of both weak and strong interactions, as well as the structure of hadrons. This article offers some illustrations. It recalls the discovery of the neutral weak current and some experiments on its nature. The sections on charged-current inclusive scattering recall the important role of these experiments in the understanding of the quark structure of the nucleon and the validity of quantum chromodynamics. The section on dimuon production illustrates the role of neutrino experiments in establishing the Glashow-Iliopoulos-Maiani current as well as the measurement of the structure function of the strange quark in the nucleon.

  11. Physics of intense, high energy radiation effects.

    Energy Technology Data Exchange (ETDEWEB)

    Hjalmarson, Harold Paul; Hartman, E. Frederick; Magyar, Rudolph J.; Crozier, Paul Stewart

    2011-02-01

    This document summarizes the work done in our three-year LDRD project titled 'Physics of Intense, High Energy Radiation Effects.' This LDRD is focused on electrical effects of ionizing radiation at high dose-rates. One major thrust throughout the project has been the radiation-induced conductivity (RIC) produced by the ionizing radiation. Another important consideration has been the electrical effect of dose-enhanced radiation. This transient effect can produce an electromagnetic pulse (EMP). The unifying theme of the project has been the dielectric function. This quantity contains much of the physics covered in this project. For example, the work on transient electrical effects in radiation-induced conductivity (RIC) has been a key focus for the work on the EMP effects. This physics in contained in the dielectric function, which can also be expressed as a conductivity. The transient defects created during a radiation event are also contained, in principle. The energy loss lead the hot electrons and holes is given by the stopping power of ionizing radiation. This information is given by the inverse dielectric function. Finally, the short time atomistic phenomena caused by ionizing radiation can also be considered to be contained within the dielectric function. During the LDRD, meetings about the work were held every week. These discussions involved theorists, experimentalists and engineers. These discussions branched out into the work done in other projects. For example, the work on EMP effects had influence on another project focused on such phenomena in gases. Furthermore, the physics of radiation detectors and radiation dosimeters was often discussed, and these discussions had impact on related projects. Some LDRD-related documents are now stored on a sharepoint site (https://sharepoint.sandia.gov/sites/LDRD-REMS/default.aspx). In the remainder of this document the work is described in catergories but there is much overlap between the atomistic

  12. Conversion of a putative Agrobacterium sugar-binding protein into a FRET sensor with high selectivity for sucrose.

    Science.gov (United States)

    Lager, Ida; Looger, Loren L; Hilpert, Melanie; Lalonde, Sylvie; Frommer, Wolf B

    2006-10-13

    Glucose is the main sugar transport form in animals, whereas plants use sucrose to supply non-photosynthetic organs with carbon skeletons and energy. Many aspects of sucrose transport, metabolism, and signaling are not well understood, including the route of sucrose efflux from leaf mesophyll cells and transport across vacuolar membranes. Tools that can detect sucrose with high spatial and temporal resolution in intact organs may help elucidate the players involved. Here, FRET sensors were generated by fusing putative sucrose-binding proteins to green fluorescent protein variants. Plant-associated bacteria such as Rhizobium and Agrobacterium can use sucrose as a nutrient source; sugar-binding proteins were, thus, used as scaffolds for developing sucrose nanosensors. Among a set of putative sucrose-binding protein genes cloned in between eCFP and eYFP and tested for sugar-dependent FRET changes, an Agrobacterium sugar-binding protein bound sucrose with 4 mum affinity. This FLIPsuc-4mu protein also recognized other sugars including maltose, trehalose, and turanose and, with lower efficiency, glucose and palatinose. Homology modeling enabled the prediction of binding pocket mutations to modulate the relative affinity of FLIPsuc-4mu for sucrose, maltose, and glucose. Mutant nanosensors showed up to 50- and 11-fold increases in specificity for sucrose over maltose and glucose, respectively, and the sucrose binding affinity was simultaneously decreased to allow detection in the physiological range. In addition, the signal-to-noise ratio of the sucrose nanosensor was improved by linker engineering. This novel reagent complements FLIPs for glucose, maltose, ribose, glutamate, and phosphate and will be used for analysis of sucrose-derived carbon flux in bacterial, fungal, plant, and animal cells.

  13. Changes in the zero-point energy of the protons as the source of the binding energy of water to A-phase DNA.

    Science.gov (United States)

    Reiter, G F; Senesi, R; Mayers, J

    2010-10-01

    The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6  water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Å.

  14. Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method.

    Directory of Open Access Journals (Sweden)

    Marharyta Petukh

    2015-07-01

    Full Text Available A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based component, and an additional set of statistical terms delivered from statistical investigation of physico-chemical properties of protein complexes. While the approach is rigid body approach and does not explicitly consider plausible conformational changes caused by the binding, the effect of conformational changes, including changes away from binding interface, on electrostatics are mimicked with amino acid specific dielectric constants. This provides significant improvement of SAAMBE predictions as indicated by better match against experimentally determined binding free energy changes over 1300 mutations in 43 proteins. The final benchmarking resulted in a very good agreement with experimental data (correlation coefficient 0.624 while the algorithm being fast enough to allow for large-scale calculations (the average time is less than a minute per mutation.

  15. UPR/Mayaguez High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    López, Angel M. [Univ. of Puerto Rico, Mayaguez (Puerto Rico)

    2015-10-27

    For the period of sixteen years covered by this report (June 1, 1997 - July 31, 2013) the High Energy Physics Group at the University of Puerto Rico’s Mayaguez Campus (UPRM) carried out an extensive research program that included major experiments at Fermi National Accelerator Laboratory (Fermilab), the Cornell Electron-positron Collider and CERN. In particular, these were E831 (FOCUS) at Fermilab, CLEOc at Cornell and the Compact Muon Solenoid (CMS) at the Large Hadron Collider (LHC) at CERN. The group’s history is one of successful execution and growth. Beginning with one faculty researcher in 1985, it eventually included four faculty researchers, one post-doctoral research associate, two undergraduates and as many as six graduate students at one time working on one of the experiments that discovered the Higgs boson. Some of this expansion was due to the group’s leveraging of funds from the Department of Energy’s core grant to attract funds from National Science Foundation programs not targeted to high energy physics. Besides the group’s research productivity, its other major contribution was the training of a large number of MS students who later went on to successful technical careers in industry as well as academia including many who obtained PhD degrees at US universities. In an attempt to document this history, this final report gives a general description of the Group’s work prior to June 1, 2010, the starting date for the last grant renewal period. Much more detail can, of course, be found in the annual reports submitted up to that date. The work during the last grant period is discussed in detail in a separate section. To summarize the group’s scientific accomplishments, one can point to the results of the experiments. Both FOCUS and CLEOc were designed to carry out precise measurements of processes involving the heavy quarks, charm and bottom. Heavy quarks are particularly interesting because, due to their mass, theoretical calculations

  16. Networking for High Energy and Nuclear Physics

    Science.gov (United States)

    Newman, Harvey B.

    2007-07-01

    This report gives an overview of the status and outlook for the world's research networks and major international links used by the high energy physics and other scientific communities, network technology advances on which our community depends and in which we have an increasingly important role, and the problem of the Digital Divide, which is a primary focus of ICFA's Standing Committee on Inter-regional Connectivity (SCIC). Wide area networks of sufficient, and rapidly increasing end-to-end capability are vital for every phase of high energy physicists' work. Our bandwidth usage, and the typical capacity of the major national backbones and intercontinental links used by our field have progressed by a factor of more than 1000 over the past decade, and the outlook is for a similar increase over the next decade. This striking exponential growth trend, outstripping the growth rates in other areas of information technology, has continued in the past year, with many of the major national, continental and transoceanic networks supporting research and education progressing from a 10 Gigabits/sec (Gbps) backbone to multiple 10 Gbps links in their core. This is complemented by the use of point-to-point "light paths" to support the most demanding applications, including high energy physics, in a growing list of cases. As we approach the era of LHC physics, the growing need to access and transport Terabyte-scale and later 10 to 100 Terabyte datasets among more than 100 "Tier1" and "Tier2" centers at universities and laboratories spread throughout the world has brought the key role of networks, and the ongoing need for their development, sharply into focus. Bandwidth itself on an increasing scale is not enough. Realizing the scientific wealth of the LHC and our other major scientific programs depends crucially on our ability to use the bandwidth efficiently and reliably, with reliable high rates of data throughput, and effectively, where many parallel large-scale data

  17. Temperature dependence of the nuclear binding energy: effects on the EOS for hot nuclear matter using different models

    Energy Technology Data Exchange (ETDEWEB)

    Benvenuto, O.G. [La Plata Univ. (Argentina). Fac. of Astron. and Geophys.; Civitarese, O. [Dept. of Physics, Univ. of La Plata (Argentina); Reboiro, M. [Dept. of Physics, Univ. of La Plata (Argentina)

    1997-05-01

    Effects due to the temperature dependence of the nuclear binding energy upon the equation of state (EOS) for hot nuclear matter are studied. Nuclear contributions to the free energy are represented by temperature dependent liquid drop model terms. Phase coexistence is assumed for temperatures of the order of 1 MeV {<=} T {<=} 6 MeV, baryon number densities {rho} of the order of 10{sup -4}fm{sup -3} {<=} {rho} {<=} 10{sup -1}fm{sup -3} and lepton fractions of the order of 0.2 {<=} y{sub 1} {<=} 0.4. It is found that the total pressure of the system is not affected by the temperature dependence of the nuclear free energy, in spite of changes observed in the nuclear pressure due to the different parametrizations used to represent the nuclear binding energy. (orig.).

  18. Conversion of zero point energy into high-energy photons

    Energy Technology Data Exchange (ETDEWEB)

    Ivlev, B. I. [Universidad Autonoma de San Luis Potosi, Instituto de Fisica, Av. Manuel Nava No. 6, Zona Universitaria, 78290 San Luis Potosi, SLP (Mexico)

    2016-11-01

    An unusual phenomenon, observed in experiments is studied. X-ray laser bursts of keV energy are emitted from a metal where long-living states, resulting in population inversion, are totally unexpected. Anomalous electron-photon states are revealed to be formed inside the metal. These states are associated with narrow, 10{sup -11} cm, potential well created by the local reduction of zero point electromagnetic energy. In contrast to analogous van der Waals potential well, leading to attraction of two hydrogen atoms, the depth of the anomalous well is on the order of 1 MeV. The states in that well are long-living which results in population inversion and subsequent laser generation observed. The X-ray emission, occurring in transitions to lower levels, is due to the conversion of zero point electromagnetic energy. (Author)

  19. High-throughput prediction of RNA, DNA and protein binding regions mediated by intrinsic disorder.

    Science.gov (United States)

    Peng, Zhenling; Kurgan, Lukasz

    2015-10-15

    Intrinsically disordered proteins and regions (IDPs and IDRs) lack stable 3D structure under physiological conditions in-vitro, are common in eukaryotes, and facilitate interactions with RNA, DNA and proteins. Current methods for prediction of IDPs and IDRs do not provide insights into their functions, except for a handful of methods that address predictions of protein-binding regions. We report first-of-its-kind computational method DisoRDPbind for high-throughput prediction of RNA, DNA and protein binding residues located in IDRs from protein sequences. DisoRDPbind is implemented using a runtime-efficient multi-layered design that utilizes information extracted from physiochemical properties of amino acids, sequence complexity, putative secondary structure and disorder and sequence alignment. Empirical tests demonstrate that it provides accurate predictions that are competitive with other predictors of disorder-mediated protein binding regions and complementary to the methods that predict RNA- and DNA-binding residues annotated based on crystal structures. Application in Homo sapiens, Mus musculus, Caenorhabditis elegans and Drosophila melanogaster proteomes reveals that RNA- and DNA-binding proteins predicted by DisoRDPbind complement and overlap with the corresponding known binding proteins collected from several sources. Also, the number of the putative protein-binding regions predicted with DisoRDPbind correlates with the promiscuity of proteins in the corresponding protein-protein interaction networks. Webserver: http://biomine.ece.ualberta.ca/DisoRDPbind/.

  20. Characterization of high affinity binding motifs for the discoidin domain receptor DDR2 in collagen.

    Science.gov (United States)

    Konitsiotis, Antonios D; Raynal, Nicolas; Bihan, Dominique; Hohenester, Erhard; Farndale, Richard W; Leitinger, Birgit

    2008-03-14

    The discoidin domain receptors, DDR1 and DDR2, are receptor tyrosine kinases that are activated by native triple-helical collagen. Here we have located three specific DDR2 binding sites by screening the entire triple-helical domain of collagen II, using the Collagen II Toolkit, a set of overlapping triple-helical peptides. The peptide sequence that bound DDR2 with highest affinity interestingly contained the sequence for the high affinity binding site for von Willebrand factor in collagen III. Focusing on this sequence, we used a set of truncated and alanine-substituted peptides to characterize the sequence GVMGFO (O is hydroxyproline) as the minimal collagen sequence required for DDR2 binding. Based on a recent NMR analysis of the DDR2 collagen binding domain, we generated a model of the DDR2-collagen interaction that explains why a triple-helical conformation is required for binding. Triple-helical peptides comprising the DDR2 binding motif not only inhibited DDR2 binding to collagen II but also activated DDR2 transmembrane signaling. Thus, DDR2 activation may be effected by single triple-helices rather than fibrillar collagen.

  1. Reducing exciton binding energy by increasing thin film permittivity: an effective approach to enhance exciton separation efficiency in organic solar cells.

    Science.gov (United States)

    Leblebici, Sibel Y; Chen, Teresa L; Olalde-Velasco, Paul; Yang, Wanli; Ma, Biwu

    2013-10-23

    Photocurrent generation in organic solar cells requires that excitons, which are formed upon light absorption, dissociate into free carriers at the interface of electron acceptor and donor materials. The high exciton binding energy, arising from the low permittivity of organic semiconductor films, generally causes low exciton separation efficiency and subsequently low power conversion efficiency. We demonstrate here, for the first time, that the exciton binding energy in B,O-chelated azadipyrromethene (BO-ADPM) donor films is reduced by increasing the film permittivity by blending the BO-ADPM donor with a high dielectric constant small molecule, camphoric anhydride (CA). Various spectroscopic techniques, including impedance spectroscopy, photon absorption and emission spectroscopies, as well as X-ray spectroscopies, are applied to characterize the thin film electronic and photophysical properties. Planar heterojunction solar cells are fabricated with a BO-ADPM:CA film as the electron donor and C60 as the acceptor. With an increase in the dielectric constant of the donor film from ∼4.5 to ∼11, the exciton binding energy is reduced and the internal quantum efficiency of the photovoltaic cells improves across the entire spectrum, with an ∼30% improvement in the BO-ADPM photoactive region.

  2. Long Life, High Energy Cell Development Project

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA has a need to develop higher energy density battery systems to meet the power requirements of future energy devices. In this proposed Phase I program, PSI will...

  3. 75 FR 17701 - High Energy Physics Advisory Panel

    Science.gov (United States)

    2010-04-07

    ... Energy Physics Advisory Panel AGENCY: Department of Energy, Office of Science. ACTION: Notice of open meeting. SUMMARY: This notice announces a meeting of the High Energy Physics Advisory Panel (HEPAP.... FOR FURTHER INFORMATION CONTACT: John Kogut, Executive Secretary; High Energy Physics Advisory...

  4. 78 FR 50405 - High Energy Physics Advisory Panel

    Science.gov (United States)

    2013-08-19

    ... Energy Physics Advisory Panel AGENCY: Office of Science, Department of Energy. ACTION: Notice of Intent... hereby given that the High Energy Physics Advisory Panel will be renewed for a two-year period beginning...-range planning and priorities in the national high-energy physics program. Additionally, the renewal...

  5. Low Energy Lorentz Violation from Modified Dispersion at High Energies.

    Science.gov (United States)

    Husain, Viqar; Louko, Jorma

    2016-02-12

    Many quantum theories of gravity propose Lorentz-violating dispersion relations of the form ω=|k|f(|k|/M⋆), with recovery of approximate Lorentz invariance at energy scales much below M⋆. We show that a quantum field with this dispersion predicts drastic low energy Lorentz violation in atoms modeled as Unruh-DeWitt detectors, for any f that dips below unity somewhere. As an example, we show that polymer quantization motivated by loop quantum gravity predicts such Lorentz violation below current ion collider rapidities.

  6. Mannosylerythritol lipid, a yeast extracellular glycolipid, shows high binding affinity towards human immunoglobulin G

    Directory of Open Access Journals (Sweden)

    Ikegami Toru

    2001-09-01

    Full Text Available Abstract Background There have been many attempts to develop new materials with stability and high affinity towards immunoglobulins. Some of glycolipids such as gangliosides exhibit a high affinity toward immunoglobulins. However, it is considerably difficult to develop these glycolipids into the practical separation ligand due to their limited amounts. We thus focused our attention on the feasible use of "mannosylerythritol lipid A", a yeast glycolipid biosurfactant, as an alternative ligand for immunoglobulins, and undertook the investigation on the binding between mannosylerythritol lipid A (MEL-A and human immunoglobulin G (HIgG. Results In ELISA assay, MEL-A showed nearly the same binding affinity towards HIgG as that of bovine ganglioside GM1. Fab of human IgG was considered to play a more important role than Fc in the binding of HIgG by MEL-A. The bound amount of HIgG increased depending on the attached amount of MEL-A onto poly (2-hydroxyethyl methacrylate (polyHEMA beads, whereas the amount of human serum albumin slightly decreased. Binding-amount and -selectivity of HIgG towards MEL-A were influenced by salt species, salt concentration and pH in the buffer solution. The composite of MEL-A and polyHEMA, exhibited a significant binding constant of 1.43 × 106 (M-1 for HIgG, which is approximately 4-fold greater than that of protein A reported. Conclusions MEL-A shows high binding-affinity towards HIgG, and this is considered to be due to "multivalent effect" based on the binding molar ratio. This is the first report on the binding of a natural human antibody towards a yeast glycolipid.

  7. Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria.

    Directory of Open Access Journals (Sweden)

    M Olivia Kim

    2015-10-01

    Full Text Available BACE-1 is the β-secretase responsible for the initial amyloidogenesis in Alzheimer's disease, catalyzing hydrolytic cleavage of substrate in a pH-sensitive manner. The catalytic mechanism of BACE-1 requires water-mediated proton transfer from aspartyl dyad to the substrate, as well as structural flexibility in the flap region. Thus, the coupling of protonation and conformational equilibria is essential to a full in silico characterization of BACE-1. In this work, we perform constant pH replica exchange molecular dynamics simulations on both apo BACE-1 and five BACE-1-inhibitor complexes to examine the effect of pH on dynamics and inhibitor binding properties of BACE-1. In our simulations, we find that solution pH controls the conformational flexibility of apo BACE-1, whereas bound inhibitors largely limit the motions of the holo enzyme at all levels of pH. The microscopic pKa values of titratable residues in BACE-1 including its aspartyl dyad are computed and compared between apo and inhibitor-bound states. Changes in protonation between the apo and holo forms suggest a thermodynamic linkage between binding of inhibitors and protons localized at the dyad. Utilizing our recently developed computational protocol applying the binding polynomial formalism to the constant pH molecular dynamics (CpHMD framework, we are able to obtain the pH-dependent binding free energy profiles for various BACE-1-inhibitor complexes. Our results highlight the importance of correctly addressing the binding-induced protonation changes in protein-ligand systems where binding accompanies a net proton transfer. This work comprises the first application of our CpHMD-based free energy computational method to protein-ligand complexes and illustrates the value of CpHMD as an all-purpose tool for obtaining pH-dependent dynamics and binding free energies of biological systems.

  8. Phenomenology of hard diffraction at high energies

    CERN Document Server

    Machado, Magno V T

    2016-01-01

    We present some of the topics covered in two lectures under the same title that was given at the "Summer School on High Energy Physics at the LHC: New trends in HEP" in Natal, Brazil. In this contribution we give a brief review on the application of perturbative QCD to the hard diffractive processes. Such reactions involving a hard scale can be understood in terms of quarks and gluons degrees of freedom and have become an useful tool for investigating the low-$x$ structure of the proton and the behavior of QCD in the high-density regime. We start using the information from the $ep$ collisions at HERA concerned to the inclusive diffraction to introduce the concept of diffractive parton distributions. Their interpretation in the resolved pomeron model is addressed and we discuss the limits of diffractive hard-scattering factorization for hadron-hadron collisions. Some examples of phenomenology for the diffractive production of $W/Z$, heavy $Q\\bar{Q}$ and quarkonium in hadron-hadron reactions are presented. We a...

  9. Study of the Binding Energies between Unnatural Amino Acids and Engineered Orthogonal Tyrosyl-tRNA Synthetases

    Science.gov (United States)

    Ren, Wei; Truong, Tan M.; Ai, Hui-wang

    2015-01-01

    We utilized several computational approaches to evaluate the binding energies of tyrosine (Tyr) and several unnatural Tyr analogs, to several orthogonal aaRSes derived from Methanocaldococcus jannaschii and Escherichia coli tyrosyl-tRNA synthetases. The present study reveals the following: (1) AutoDock Vina and ROSETTA were able to distinguish binding energy differences for individual pairs of favorable and unfavorable aaRS-amino acid complexes, but were unable to cluster together all experimentally verified favorable complexes from unfavorable aaRS-Tyr complexes; (2) MD-MM/PBSA provided the best prediction accuracy in terms of clustering favorable and unfavorable enzyme-substrate complexes, but also required the highest computational cost; and (3) MM/PBSA based on single energy-minimized structures has a significantly lower computational cost compared to MD-MM/PBSA, but still produced sufficiently accurate predictions to cluster aaRS-amino acid interactions. Although amino acid-aaRS binding is just the first step in a complex series of processes to acylate a tRNA with its corresponding amino acid, the difference in binding energy, as shown by MD-MM/PBSA, is important for a mutant orthogonal aaRS to distinguish between a favorable unnatural amino acid (unAA) substrate from unfavorable natural amino acid substrates. Our computational study should assist further designing and engineering of orthogonal aaRSes for the genetic encoding of novel unAAs. PMID:26220470

  10. Effects due to temperature-dependent nuclear binding energies on the equation of state for hot nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Benvenuto, O.G. (Facultad de Ciencias Astronomica y Geofisicas, Universidad Nacional de La Plata, La Plata, Buenos Aires (Argentina)); Civitarese, O.; Reboiro, M. (Departamento de Fisica, Universidad Nacional de La Plata, La Plata, Buenos Aires (Argentina))

    1993-05-01

    The influence of finite temperature nuclear effects upon the adiabatic index, for a system of nuclei, nucleons, and leptons, is discussed. It is found that the inclusion of temperature-dependent nuclear binding energies affects the behavior of the adiabats and of the adiabatic index, particularly, at low entropies.

  11. Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials

    NARCIS (Netherlands)

    Krishna, R.; van Baten, J.M.

    2012-01-01

    The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based o

  12. Development of molecular docking-based binding energy to predict the joint effect of BPA and its analogs.

    Science.gov (United States)

    Zhang, Hong-Chang; Hu, Xia-Lin; Yin, Da-Qiang; Lin, Zhi-Fen

    2011-04-01

    A general proposal for predicting the joint effect of endocrine disrupting chemicals by examining binding energy models was developed in this study. 2,2-bis(4-hydroxyphenyl)propane (BPA) and 11 of its analogs were chosen, and the estrogenic activity of each compound was measured by determining its EC50 value using a recombinant gene yeast assay. Binding energies (BEs) were calculated using Surflex-Docking software. The analysis of the relationship between EC50 values and BEs showed that there is a linear correlation between the BEs and EC50 values. Furthermore, the analysis of the given binary and quaternary mixtures of BPA and three of its analogs showed that the joint effects of the mixtures were affected by the proportions of the chemicals in each mixture and their relative binding energy. The correlation between the joint effects of mixtures and the binding energy of the individual compounds has been described using one formula, which can be used to predict the joint effects of other mixtures.

  13. Development of homogeneous binding assays based on fluorescence resonance energy transfer between quantum dots and Alexa Fluor fluorophores.

    Science.gov (United States)

    Nikiforov, Theo T; Beechem, Joseph M

    2006-10-01

    We studied the fluorescence resonance energy transfer (FRET) between quantum dots emitting at 565, 605, and 655 nm as energy donors and Alexa Fluor fluorophores with absorbance maxima at 594, 633, 647, and 680 nm as energy acceptors. As a first step, we prepared covalent conjugates between all three types of quantum dots and each of the Alexa Fluor fluorophores that could act as an energy acceptor. All of these conjugates displayed efficient resonance energy transfer. Then we prepared covalent conjugates of these quantum dots with biotin, fluorescein, and cortisol and established that the binding of these conjugates to suitable Alexa Fluor-labeled antibodies and streptavidin (in the case of biotin) can be efficiently detected by measuring the resonance energy transfer in homogeneous solutions. Finally, based on these observations, competitive binding assays for these three small analytes were developed. The performance of these assays as a function of the degree of labeling of the quantum dots was evaluated. It was found that decreasing the degree of loading of the quantum dots leads to decreases of the limits of detection. The results show the great potential of this FRET system for the development of new homogeneous binding assays.

  14. Measurement of the binding energy of ultracold $^{87}$Rb$^{133}$Cs molecules using an offset-free optical frequency comb

    CERN Document Server

    Molony, Peter K; Gregory, Philip D; Kliese, Russell; Puppe, Thomas; Sueur, C Ruth Le; Aldegunde, Jesus; Hutson, Jeremy M; Cornish, Simon L

    2016-01-01

    We report the binding energy of $^{87}$Rb$^{133}$Cs molecules in their rovibrational ground state measured using an offset-free optical frequency comb based on difference frequency generation technology. We create molecules in the absolute ground state using stimulated Raman adiabatic passage (STIRAP) with a transfer efficiency of 88\\%. By measuring the absolute frequencies of our STIRAP lasers, we find the energy-level difference from an initial weakly-bound Feshbach state to the rovibrational ground state with a resolution of 5 kHz over an energy-level difference of more than 114 THz; this lets us discern the hyperfine splitting of the ground state. Combined with theoretical models of the Feshbach state binding energies and ground-state hyperfine structure, we determine a zero-field binding energy of $h\\times114\\,268\\,135\\,237(5)(50)$ kHz. To our knowledge, this is the most accurate determination to date of the dissociation energy of a molecule.

  15. Measurement of the binding energy of ultracold 87Rb133Cs molecules using an offset-free optical frequency comb

    Science.gov (United States)

    Molony, Peter K.; Kumar, Avinash; Gregory, Philip D.; Kliese, Russell; Puppe, Thomas; Le Sueur, C. Ruth; Aldegunde, Jesus; Hutson, Jeremy M.; Cornish, Simon L.

    2016-08-01

    We report the binding energy of 87Rb133Cs molecules in their rovibrational ground state measured using an offset-free optical frequency comb based on difference frequency generation technology. We create molecules in the absolute ground state using stimulated Raman adiabatic passage (STIRAP) with a transfer efficiency of 88%. By measuring the absolute frequencies of our STIRAP lasers, we find the energy-level difference from an initial weakly bound Feshbach state to the rovibrational ground state with a resolution of ˜5 kHz over an energy-level difference of more than 114 T Hz ; this lets us discern the hyperfine splitting of the ground state. Combined with theoretical models of the Feshbach-state binding energies and ground-state hyperfine structure, we determine a zero-field binding energy of h ×114 268 135.24 (4 )(3 )M Hz . To our knowledge, this is the most accurate determination to date of the dissociation energy of a molecule.

  16. Theoretical study of the binding energy of a methane molecule in a (H2O)20 dodecahedral cage.

    Science.gov (United States)

    Deible, Michael J; Tuguldur, Odbadrakh; Jordan, Kenneth D

    2014-07-17

    The interaction energy of a methane molecule encapsulated in a dodecahedral water cage is calculated using the MP2, MP2C, various dispersion-corrected DFT, and diffusion Monte Carlo (DMC) methods. The MP2, MP2C, and DMC methods give binding energies of -5.04, -4.60, and -5.3 ± 0.5 kcal/mol, respectively. In addition, the two- and three-body contributions are evaluated using the DFT, MP2, and CCSD(T) methods. All of the DFT methods considered appreciably overestimate the magnitude of the three-body contribution to the interaction energy. The two- and three-body energies are further analyzed by use of symmetry-adapted perturbation theory (SAPT) which allows decomposition into electrostatics, exchange, induction, and dispersion contributions. The SAPT calculations reveal that the induction, dispersion, and exchange three-body contributions to the methane-cage binding energy are all sizable, with the net three-body contribution to the binding energy being about 1 kcal/mol.

  17. Radio Detection of Ultra High Energy Neutrinos

    Science.gov (United States)

    Beatty, James J.

    2011-05-01

    Ultra high energy cosmic rays interact with the cosmic microwave background radiation, resulting in the production of energetic pions. These interactions result in energy loss by the incident cosmic ray leading to the Greisen-Zatsepin-Kuzmin (GZK) feature in the cosmic ray spectrum at about 4×10^19 eV, and the decay of the charged pions produced in these interactions results in neutrinos known as Berezinskii-Zatsepin (BZ) neutrinos. These neutrinos interact only via the weak interaction, with negligible absorption over cosmic distances but interaction lengths in the Earth of a few hundred kilometers. When these neutrinos interact in a dense medium, the electromagnetic component of the resulting shower develops a negative charge excess due to Compton scattering of the electrons from the medium and depletion of positrons by in-flight annihilation. This macroscopic charge excess moves at nearly the speed of light, and its passage through a dielectric medium results in coherent Cherenkov radiation at radio wavelengths longer than the size of the radiating region. This process is known as the Askaryan mechanism, and has been observed in accelerator experiments. The radio pulse is impulsive, and can be detected over large volumes in materials with long radio attenuation lengths, most notably the cold ice in the Antarctic ice sheet. Upper limits on the neutrino flux obtained by the balloon-borne instrument ANITA are now approaching the expected flux, and prototype in-ice antenna arrays are now being deployed. Prospects for large detectors capable of detecting hundreds of these neutrinos will be discussed. This work is supported by NASA under grants NNX08AC17G and NNX11AC45G, by the NSF under grant PHY-0758082, and by the Ohio State Center for Cosmology and Particle Astrophysics (CCAPP).

  18. The KLOE-2 high energy taggers

    Science.gov (United States)

    Curciarello, F.

    2017-06-01

    The precision measurement of the π0 → γγ width allows to gain insights into the low-energy QCD dynamics. A way to achieve the precision needed (1%) in order to test theory predictions is to study the π0 production through γγ fusion in the e+e- → e+e-γ*γ* → e+e-π0 reaction. The KLOE-2 experiment, currently running at the DAΦNE facility in Frascati, aims to perform this measurement. For this reason, new detectors, which allow to tag final state leptons, have been installed along the DAΦNE beam line in order to reduce the background coming from phi-meson decays. The High Energy Tagger (HET) detector measures the deviation of leptons from their main orbit by determining their position and timing. The HET detectors are placed in roman pots just at the exit of the DAΦNE dipole magnets, 11 m away from the IP, both on positron and electron sides. The HET sensitive area is made up of a set of 28 plastic scintillators. A dedicated DAQ electronic board, based on a Xilinx Virtex-5 FPGA, has been developed for this detector. It provides a MultiHit TDC with a time resolution of 550(1) ps and the possibility to clearly identify the correct bunch crossing (ΔTbunch ~ 2.7 ns). The most relevant features of the KLOE-2 tagging system operation as time performance, stability and the techniques used to determine the time overlap between the KLOE and HET asynchronous DAQs will be presented.

  19. Mangiferin binding to serum albumin is non-saturable and induces conformational changes at high concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, P.G.; Barbosa, A.F. [Biochemistry Laboratory, Institute of Exact Sciences, Federal University of Alfenas, Unifal-MG, R. Gabriel Monteiro da Silva, 700, 37130-000 Alfenas, MG (Brazil); Saraiva, L.A. [Phytochemistry and Medicinal Chemistry Laboratory, Institute of Exact Sciences, Unifal-MG (Brazil); Camps, I. [Physics Laboratory, Institute of Exact Sciences, Unifal-MG (Brazil); Silveira, N.J.F. da [Bioinformatics Laboratory, Institute of Exact Sciences, Unifal-MG (Brazil); Veloso, M.P. [Phytochemistry and Medicinal Chemistry Laboratory, Institute of Exact Sciences, Unifal-MG (Brazil); Santos, M.H., E-mail: poliany.santos@gmail.com [Phytochemistry and Medicinal Chemistry Laboratory, Institute of Exact Sciences, Unifal-MG (Brazil); Schneedorf, J.M., E-mail: zemasfs@gmail.com [Biochemistry Laboratory, Institute of Exact Sciences, Federal University of Alfenas, Unifal-MG, R. Gabriel Monteiro da Silva, 700, 37130-000 Alfenas, MG (Brazil)

    2012-11-15

    The binding interaction between mangiferin (MGF), which a natural xanthone isolated from mangoes, and bovine serum albumin (BSA) was studied with absorbance and fluorescence spectroscopy, cyclic voltammetry and molecular modeling. The data were analyzed to assess the binding mechanism, effect of pH and ionic strength, conformational changes in the protein and electrical charge transfer involved. The MGF-BSA complex exhibited positive cooperativity with a 1:1 stoichiometry (K{sub d}=0.38 mmol L{sup -1}) for the first binding site and a non-saturable binding at high ligand concentrations. Furthermore, the data also suggest an increase in drug bioavailability in the acidic region and relatively low ionic strength values, which are close to physiological levels. The data suggest a specific electrostatic interaction together with hydrophobic effects and H-bonding displayed in MGF binding to the BSA IIA subdomain. Synchronous fluorescence spectra indicate that there are conformational changes in the polypeptide backbone upon ligand binding. Cyclic voltammetry indicates that there is an irreversible charge transfer between MGF and BSA that is modulated by diffusion on the electrode surface, where two electrons are transferred. These results can help the knowledge of the pharmacokinetic activities of natural or chemical xanthone-based drugs. - Highlights: Black-Right-Pointing-Pointer The MGF-BSA complex exhibited positive cooperativity beyond 1:1 stoichiometry. Black-Right-Pointing-Pointer The interaction of MGF with BSA is non-saturable at higher ligand concentration. Black-Right-Pointing-Pointer The binding was accomplished by H-bonding, hydrophobic and electrostatic forces. Black-Right-Pointing-Pointer The apparent binding constant for MGF-BSA was 0.38 mmol L{sup -1}. Black-Right-Pointing-Pointer MGF binds electrostatically to BSA, different from a hydrophobic interaction to HSA.

  20. Interpreting New Data from the High Energy Frontier

    Energy Technology Data Exchange (ETDEWEB)

    Thaler, Jesse [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2016-09-26

    This is the final technical report for DOE grant DE-SC0006389, "Interpreting New Data from the High Energy Frontier", describing research accomplishments by the PI in the field of theoretical high energy physics.