WorldWideScience

Sample records for binding energy shifts

  1. Positive XPS binding energy shift of supported CuN-clusters governed by initial state effects

    International Nuclear Information System (INIS)

    Highlights: • Size dependent initial and final state effects of mass-selected deposited clusters. • Initial state effect dominates positive XPS shift in supported Cu-clusters. • Size dependent Coulomb correlation shift in the Auger final state of Cu cluster. • Size-dependent Auger parameter analysis. • Positive XPS shift differs from negative surface core level shift in crystalline copper. - Abstract: An initial state effect is established as origin for the positive 2p core electron binding energy shift found for CuN-clusters supported by a thin silica layer of a p-doped Si(1 0 0) wafer. Using the concept of the Auger parameter and taking into account the usually neglected Coulomb correlation shift in the Auger final state (M4,5M4,5) it is shown that the initial state shift is comparable to the measured XPS shift while the final state relaxation shift contributes only marginally to the binding energy shift. The cluster results differ from the negative surface core-level shift of crystalline copper which has been explained in terms of a final state relaxation effect

  2. Accurate core-electron binding energy shifts from density functional theory

    International Nuclear Information System (INIS)

    Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ΔCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (σ) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

  3. Accurate core-electron binding energy shifts from density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Takahata, Yuji, E-mail: taka@iqm.unicamp.b [Amazonas State University, School of Engineering, Av. Darcy Vargas, 1200, Parque 10 - CEP 69065-020, Manaus, Amazonas (Brazil); Department of Chemistry, University of Campinas-UNICAMP, Campinas 13084-862, Sao Paulo (Brazil); Marques, Alberto Dos Santos [Amazonas State University, School of Engineering, Av. Darcy Vargas, 1200, Parque 10 - CEP 69065-020, Manaus, Amazonas (Brazil)

    2010-05-15

    Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (DELTACEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (sigma) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

  4. Positive XPS binding energy shift of supported Cu{sub N}-clusters governed by initial state effects

    Energy Technology Data Exchange (ETDEWEB)

    Peters, S.; Peredkov, S. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); Al-Hada, M. [Department of Physics, College of Education and Linguistics, University of Amran (Yemen); Neeb, M., E-mail: matthias.neeb@helmholtz-berlin.de [Helmholtz-Zentrum Berlin, Wilhelm-Conrad-Röntgen-Campus Adlershof, Elektronenspeicherring BESSY II, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Eberhardt, W. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); DESY, Center for Free Electron Laser Science (CFEL), Notkestr. 85, 22607 Hamburg (Germany)

    2014-01-01

    Highlights: • Size dependent initial and final state effects of mass-selected deposited clusters. • Initial state effect dominates positive XPS shift in supported Cu-clusters. • Size dependent Coulomb correlation shift in the Auger final state of Cu cluster. • Size-dependent Auger parameter analysis. • Positive XPS shift differs from negative surface core level shift in crystalline copper. - Abstract: An initial state effect is established as origin for the positive 2p core electron binding energy shift found for Cu{sub N}-clusters supported by a thin silica layer of a p-doped Si(1 0 0) wafer. Using the concept of the Auger parameter and taking into account the usually neglected Coulomb correlation shift in the Auger final state (M{sub 4,5}M{sub 4,5}) it is shown that the initial state shift is comparable to the measured XPS shift while the final state relaxation shift contributes only marginally to the binding energy shift. The cluster results differ from the negative surface core-level shift of crystalline copper which has been explained in terms of a final state relaxation effect.

  5. Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins

    International Nuclear Information System (INIS)

    Highlights: • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. • Thermal XPS resolves the Debye temperature and atomic cohesive energy. - Abstract: Numerical reproduction of the measured 4f7/2 energy shift of Ir(1 0 0), (1 1 1), and (2 1 0) solid skins turns out the following: (i) the 4f7/2 level of an isolated Ir atom shifts from 56.367 eV to 60.332 eV by 3.965 eV upon bulk formation; (ii) the local energy density increases by up to 130% and the atomic cohesive energy decreases by 70% in the skin region compared with the bulk values. Numerical match to observation of the temperature dependent energy shift derives the Debye temperature that varies from 285.2 K (Surface) to 315.2 K (Bulk). We clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and quantum entrapment of electron binding energy, which perturbs the Hamiltonian and the core shifts in the skin region

  6. 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.

  7. First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

    Energy Technology Data Exchange (ETDEWEB)

    Olovsson, Weine, E-mail: weine.olovsson@gmail.co [Department of Materials Science and Engineering, Kyoto University, Yoshida Honmachi, Sakyo-ku, Kyoto 606-8501 (Japan); Marten, Tobias [Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping (Sweden); Holmstroem, Erik [Instituto de Fisica, Universidad Austral de Chile, Valdivia (Chile); Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Johansson, Boerje [Department of Physics and Materials Science, Uppsala University, P.O. Box 530, SE-751 21 Uppsala (Sweden); Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm (Sweden); Abrikosov, Igor A. [Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping (Sweden)

    2010-05-15

    We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in X-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented.

  8. Binding energy shift in photoemission spectroscopy study of Ni clusters deposited on rutile TiO2 surfaces

    International Nuclear Information System (INIS)

    Cluster-size-dependent binding energy (BE) shifts of Ni 2p3/2 spectra in Ni clusters with respect to bulk Ni metal have been studied as a function of Ni coverage on clean rutile TiO2(0 0 1) surfaces at room temperature. Auger parameter (AP) analysis of photoelectron spectra has been employed and revealed an obvious initial state contribution at the coverage of 0.5 monolayers (ML). The initial state effect was demonstrated to be strongly affected by the substrate and was assigned to a combination of eigenvalue shift in surface core-level shift (SCLS) and charge transfer between the metal clusters and substrates. The TiO2(0 0 1) surface stoichiometry was found to introduce different charge transfer behaviors. Our results experimentally present that the Ni clusters are charged positively on stoichiomtric TiO2 surface and less positively or even negatively on various reduced surfaces.

  9. QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

    Science.gov (United States)

    Ginges, J. S. M.; Berengut, J. C.

    2016-05-01

    We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree–Fock method to demonstrate the importance of relaxation of the electronic core and the correlation potential method to study the effects of second and higher orders of perturbation theory. These many-body effects are sizeable for all orbitals, though particularly important for orbitals with angular momentum quantum number l\\gt 0. The orders of magnitude enhancement for d waves produces shifts that, for Rb and the heavier elements, are larger than those for p waves and only an order of magnitude smaller than the s-wave shifts. The many-body enhancement mechanisms that operate for vacuum polarization apply also to the larger self-energy corrections.

  10. Thickness-Dependent Binding Energy Shift in Few-Layer MoS2 Grown by Chemical Vapor Deposition.

    Science.gov (United States)

    Lin, Yu-Kai; Chen, Ruei-San; Chou, Tsu-Chin; Lee, Yi-Hsin; Chen, Yang-Fang; Chen, Kuei-Hsien; Chen, Li-Chyong

    2016-08-31

    The thickness-dependent surface states of MoS2 thin films grown by the chemical vapor deposition process on the SiO2-Si substrates are investigated by X-ray photoelectron spectroscopy. Raman and high-resolution transmission electron microscopy suggest the thicknesses of MoS2 films to be ranging from 3 to 10 layers. Both the core levels and valence band edges of MoS2 shift downward ∼0.2 eV as the film thickness increases, which can be ascribed to the Fermi level variations resulting from the surface states and bulk defects. Grainy features observed from the atomic force microscopy topographies, and sulfur-vacancy-induced defect states illustrated at the valence band spectra imply the generation of surface states that causes the downward band bending at the n-type MoS2 surface. Bulk defects in thick MoS2 may also influence the Fermi level oppositely compared to the surface states. When Au contacts with our MoS2 thin films, the Fermi level downshifts and the binding energy reduces due to the hole-doping characteristics of Au and easy charge transfer from the surface defect sites of MoS2. The shift of the onset potentials in hydrogen evolution reaction and the evolution of charge-transfer resistances extracted from the impedance measurement also indicate the Fermi level varies with MoS2 film thickness. The tunable Fermi level and the high chemical stability make our MoS2 a potential catalyst. The observed thickness-dependent properties can also be applied to other transition-metal dichalcogenides (TMDs), and facilitates the development in the low-dimensional electronic devices and catalysts. PMID:27488185

  11. Size dependent 2p3/2 binding-energy shift of Ni nanoclusters on SiO2 support: Skin-depth local strain and quantum trapping

    International Nuclear Information System (INIS)

    An in situ X-ray photoelectron emission investigation revealed that the size trend of the 2p3/2 binding-energy shift (BES) of Ni nanoclusters grown on SiO2 substrate follows the prediction of the bond order-length-strength (BOLS) correlation theory . Theoretical reproduction of the measurements turns out that the 2p3/2 binding energy of an isolated Ni atom is 850.51 eV and its intrinsic bulk shift is 2.70 eV. Findings confirmed that the skin-depth local strain and potential well quantum trapping induced by the shorter and stronger bonds between under-coordinated surface atoms provide perturbation to the Hamiltonian and hence dominate the size dependent BES.

  12. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe2

    International Nuclear Information System (INIS)

    Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe2, one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies

  13. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.J. [Colorado School of Mines, Golden, CO (United States); Berry, G.; Rockett, A. [Univ. of Illinois, Urbana-Champaign, IL (United States)] [and others

    1997-04-01

    Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe{sub 2}, one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies.

  14. Energy phase shift as mechanism for catalysis

    KAUST Repository

    Beke-Somfai, Tamás

    2012-05-01

    Catalysts are agents that by binding reactant molecules lower the energy barriers to chemical reaction. After reaction the catalyst is regenerated, its unbinding energy recruited from the environment, which is associated with an inevitable loss of energy. We show that combining several catalytic sites to become energetically and temporally phase-shifted relative to each other provides a possibility to sustain the overall reaction by internal \\'energy recycling\\', bypassing the need for thermal activation, and in principle allowing the system to work adiabatically. Using an analytical model for superimposed, phase-shifted potentials of F 1-ATP synthase provides a description integrating main characteristics of this rotary enzyme complex. © 2012 Elsevier B.V. All rights reserved.

  15. Size dependent 2p{sub 3/2} binding-energy shift of Ni nanoclusters on SiO{sub 2} support: Skin-depth local strain and quantum trapping

    Energy Technology Data Exchange (ETDEWEB)

    Nie Yanguang [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Pan Jisheng; Zhang Zheng; Chai Jianwei; Wang Shijie; Yang, Chiam Sing; Li, Daniel [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), Singapore 117602 (Singapore); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2010-05-01

    An in situ X-ray photoelectron emission investigation revealed that the size trend of the 2p{sub 3/2} binding-energy shift (BES) of Ni nanoclusters grown on SiO{sub 2} substrate follows the prediction of the bond order-length-strength (BOLS) correlation theory . Theoretical reproduction of the measurements turns out that the 2p{sub 3/2} binding energy of an isolated Ni atom is 850.51 eV and its intrinsic bulk shift is 2.70 eV. Findings confirmed that the skin-depth local strain and potential well quantum trapping induced by the shorter and stronger bonds between under-coordinated surface atoms provide perturbation to the Hamiltonian and hence dominate the size dependent BES.

  16. THEORETICAL-ANALYSIS OF THE O(1S) BINDING-ENERGY SHIFTS IN ALKALINE-EARTH OXIDES - CHEMICAL OR ELECTROSTATIC CONTRIBUTIONS

    NARCIS (Netherlands)

    PACCHIONI, G; BAGUS, PS

    1994-01-01

    We report results from ab initio cluster-model calculations on the O(1s) binding energy (BE) in the alkaline-earth oxides, MgO, CaO, SrO, and BaO; all these oxides have a cubic lattice structure. We have obtained values for both the initial- and final-state BE's. A simple point-charge model, where a

  17. Exercise, energy balance and the shift worker.

    Science.gov (United States)

    Atkinson, Greg; Fullick, Sarah; Grindey, Charlotte; Maclaren, Don

    2008-01-01

    Shift work is now common in society and is not restricted to heavy industry or emergency services, but is increasingly found amongst 'white collar' occupations and the growing number of service industries. Participation in shift work is associated with increased body mass index, prevalence of obesity and other health problems. We review the behavioural and biological disturbances that occur during shift work and discuss their impact on leisure-time physical activity and energy balance. Shift work generally decreases opportunities for physical activity and participation in sports. For those shift workers who are able to exercise, subjective and biological responses can be altered if the exercise is taken at unusual times of day and/or if the shift worker is sleep deprived. These altered responses may in turn impact on the longer-term adherence to an exercise programme. The favourable effects of exercise on body mass control and sleep quality in shift workers have not been confirmed. Similarly, recent reports of relationships between sleep duration and obesity have not been examined in a shift work context. There is no evidence that exercise can mediate certain circadian rhythm characteristics (e.g. amplitude or timing) for improved tolerance to shift work. Total energy intake and meal composition do not seem to be affected by participation in shift work. Meal frequency is generally reduced but snacking is increased on the night shift. Unavailability of preferred foods in the workplace, a lack of time, and a reduced desire to eat at night explain these findings. 'Normal' eating habits with the family are also disrupted. The metabolic responses to food are also altered by shift work-mediated disruptions to sleep and circadian rhythms. Whether any interactions on human metabolism exist between timing or content of food intake and physical activity during shift work is not known at present. There are very few randomized controlled studies on the efficacy of physical

  18. Exchange energy shifts under dense plasma conditions

    Energy Technology Data Exchange (ETDEWEB)

    Li Xiangdong [State Key Laboratory of High Field Laser Physics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China); Xu Zhizhan [State Key Laboratory of High Field Laser Physics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China); Rosmej, F B [Universite de Provence et CNRS, UMR 6633 Centre St Jerome, PIIM, 13397 Marseille Cedex 20 (France)

    2006-08-28

    The variation of the energy interval between the intercombination line (1s2p({sup 3}P{sub 1}){yields}1s{sup 2}) and the resonance line (1s2p({sup 1}P{sub 1}){yields}1s{sup 2}) of He-like aluminium with plasma density and temperature is investigated. Since such energy interval is equivalent to the exchange energy of the state 1s2p({sup 3}P{sub 1}), we consider the dependence of this energy shift on the plasma environment. It was found that the shifts of exchange energy increase (decrease) with the increase of electron density (electron temperature), and the shifts of exchange energy become more sensitive to the electron density as the electron temperature decreases, i.e. in the strongly coupled plasma regime. An approximately linear relation is found between the shifts of exchange energy and the electron density. The results show that dense plasma effects are very important for the simulation of the spectral fine structure. The relative shifts between the intercombination (1s2p({sup 3}P{sub 1}){yields}1s{sup 2}) and the resonance line (1s2p({sup 1}P{sub 1}){yields}1s{sup 2}) are discussed for diagnostic applications.

  19. Ligand Binding Analysis and Screening by Chemical Denaturation Shift

    OpenAIRE

    Sch n, Arne; Brown, Richard K; Hutchins, Burleigh M.; Freire, Ernesto

    2013-01-01

    The identification of small molecule ligands is an important first step in drug development, especially drugs that target proteins with no intrinsic activity. Towards this goal, it is important to have access to technologies that are able to measure binding affinities for a large number of potential ligands in a fast and accurate way. Since ligand binding stabilizes the protein structure in a manner dependent on concentration and binding affinity, the magnitude of the protein stabilization ef...

  20. Skyrmions with low binding energies

    Directory of Open Access Journals (Sweden)

    Mike Gillard

    2015-06-01

    Full Text Available Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  1. Skyrmions with low binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Gillard, Mike, E-mail: m.n.gillard@leeds.ac.uk; Harland, Derek, E-mail: d.g.harland@leeds.ac.uk; Speight, Martin, E-mail: speight@maths.leeds.ac.uk

    2015-06-15

    Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  2. Negative Energy: From Lamb Shift to Entanglement

    CERN Document Server

    Bu, Shou-Liang

    2016-01-01

    "Negative energy" has been one of the most enduring puzzles in quantum theory, whereas the present work reveals that it actually plays a central role in clarifying various controversies of quantum theory. The basic idea is contained in a hypothesis on negative energy, and it is shown that the idea: (1)is compatible with both relativistic quantum mechanics and known experimental results; (2)helps to clarify the essence of matter waves, and therefore better understand the reality of the wave function, the so-called 'wave-packet reduction' occurring in quantum measurement, and the ghost like correlations between entangled systems; (3)is helpful for distinguishing the vacuum from the ground state of the quantized field, and may supply a possible way for removing the deep-rooted infinities in quantum field theory. The vacuum energy density of the electromagnetic field is calculated here as an example. By employing the same idea, the Lamb-Shift is recalculated in a different way from conventional renormalization me...

  3. High-Throughput Electrophoretic Mobility Shift Assays for Quantitative Analysis of Molecular Binding Reactions

    OpenAIRE

    Pan, Yuchen; Duncombe, Todd A.; Kellenberger, Colleen A.; Hammond, Ming C.; Herr, Amy E.

    2014-01-01

    We describe a platform for high-throughput electrophoretic mobility shift assays (EMSAs) for identification and characterization of molecular binding reactions. A photopatterned free-standing polyacrylamide gel array comprised of 8 mm-scale polyacrylamide gel strips acts as a chassis for 96 concurrent EMSAs. The high-throughput EMSAs was employed to assess binding of the Vc2 cyclic-di-GMP riboswitch to its ligand. In optimizing the riboswitch EMSAs on the free-standing polyacrylamide gel arra...

  4. Gravitational Binding Energy in Charged Cylindrical Symmetry

    CERN Document Server

    Sharif, M

    2014-01-01

    We consider static cylindrically symmetric charged gravitating object with perfect fluid and investigate the gravitational binding energy. It is found that only the localized part of the mass function provides the gravitational binding energy, whereas the non-localized part generated by the electric coupling does not contribute for such energy.

  5. Exciton Binding Energy of Monolayer WS2

    OpenAIRE

    Bairen Zhu; Xi Chen; Xiaodong Cui

    2015-01-01

    The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach toward measuring the exciton binding energy of monolayer WS2 with linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE). TP-PLE measurements show the exciton binding energy of 0.71eV around K valley in the Brillouin zone. The trion binding energy of 34meV, two-photon absorption cross s...

  6. Quantum dot-antibody and amputator conjugates shift fluorescence upon binding bacteria

    International Nuclear Information System (INIS)

    CdSe/ZnS quantum dots (QDs) exhibited fluorescence emission blue shifts when conjugated to antibodies or DNA aptamers that are bound to bacteria. The intensity of the shifted emission peak increased with the number of bound bacteria. Curiously, the emission was consistently shifted to approximately 440-460 nm, which is distinctly different from the major component of the natural fluorescence spectrum of these QDs. This minor emission peak can grow upon conjugation to antibodies or aptamers and subsequent binding to bacterial cell surfaces. We hypothesize that the wavelength shift is due to changes in the chemical environment of the QD conjugates when they encounter the bacterial surface and may be due to physical deformation of the QD that changes the quantum confinement state. Regardless of the mechanism, these remarkable emission wavelength shifts of greater than 140 nm in some cases strongly suggest new applications for QD-receptor conjugates

  7. Effects of QED and Beyond from the Atomic Binding Energy

    International Nuclear Information System (INIS)

    Atomic binding energies are calculated at utmost precision. A report on the current status of Lamb-shift predictions for hydrogenlike ions, including all quantum electrodynamical corrections to first and second order in the fine structure constant α is presented. All relevant nuclear effects are taken into account. High-precision calculations for the Lamb shift in hydrogen are presented. The hyperfine structure splitting and the g factor of a bound electron in the strong electromagnetic field of a heavy nucleus is considered. Special emphasis is also put on parity violation effects in atomic systems. For all systems possible investigations beyond precision tests of quantum electrodynamics are considered

  8. Grey Literature in Energy: A Shifting Paradigm

    OpenAIRE

    Cutler, Deborah E. (OSTI-DOE); GreyNet, Grey Literature Network Service

    2000-01-01

    Grey literature has long been a focus area for both the U.S. Department of Energy's Office of Scientific and Technical Information (OSTI) and the multinational information exchange agreements in which OSTI participates. The International Energy Agency's Energy Technology Data Exchange (ETDE) and the International Atomic Energy Agency's International Nuclear Information System (INIS), along with their member countries, are OSTI's principal global partners in the exchange of energy-related grey...

  9. Energy efficiency improvement by gear shifting optimization

    Directory of Open Access Journals (Sweden)

    Blagojevic Ivan A.

    2013-01-01

    Full Text Available Many studies have proved that elements of driver’s behavior related to gear selection have considerable influence on the fuel consumption. Optimal gear shifting is a complex task, especially for inexperienced drivers. This paper presents an implemented idea for gear shifting optimization with the aim of fuel consumption minimization with more efficient engine working regimes. Optimized gear shifting enables the best possible relation between vehicle motion regimes and engine working regimes. New theoretical-experimental approach has been developed using On-Board Diagnostic technology which so far has not been used for this purpose. The matrix of driving modes according to which tests were performed is obtained and special data acquisition system and analysis process have been developed. Functional relations between experimental test modes and adequate engine working parameters have been obtained and all necessary operations have been conducted to enable their use as inputs for the designed algorithm. The created Model has been tested in real exploitation conditions on passenger car with Otto fuel injection engine and On-Board Diagnostic connection without any changes on it. The conducted tests have shown that the presented Model has significantly positive effects on fuel consumption which is an important ecological aspect. Further development and testing of the Model allows implementation in wide range of motor vehicles with various types of internal combustion engines.

  10. Experimental electron binding energies for thulium in different matrices

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Perevoshchikov, L. L.; Yushkevich, Yu. V.; Zbořil, M.

    2015-01-01

    Roč. 202, JUL (2015), s. 46-55. ISSN 0368-2048 R&D Projects: GA MŠk LG14004; GA ČR(CZ) GAP203/12/1896 Institutional support: RVO:61389005 Keywords : Tm-169 * (169)yb * atomic environment * electron binding energy * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

  11. Pauli exclusion operator and binding energy of nuclear matter

    OpenAIRE

    Schiller, E.; Müther, H; Czerski, P.

    1998-01-01

    Brueckner-Hartree-Fock calculations are performed for nuclear matter with an exact treatment of the Pauli exclusion operator in the Bethe-Goldstone equation. The differences in the calculated binding energy, compared to the angle-average approximation, which is commonly used, are non-negligible. These difference exhibits a specific density dependence, which shifts the calculated saturation point towards smaller densities. This effect is observed for various versions of modern models for the N...

  12. Pauli Exclusion Operator and Binding Energy of Nuclear Matter

    International Nuclear Information System (INIS)

    Full text: Brueckner-Hartree-Fock calculations are performed for nuclear matter with an exact treatment of the Pauli exclusion operator in the Bethe-Goldstone equation. The differences in the calculated binding energy, compared to the angle-average approximation, which is commonly used, are non-negligible. These difference exhibits a specific density dependence, which shifts the calculated saturation point towards smaller densities. This effect is observed for various versions of modern models for the NN interaction. (author)

  13. Power shifts: the dynamics of energy efficiency

    International Nuclear Information System (INIS)

    Induced technical change is crucial for tackling the problem of timing in environmental policy. However, it is by no means obvious that the state has the ability to impose its will concerning technical change on the other relevant actors. Therefore, we conceptualize power in a non-linear model with social conflict and induced technical change. The model shows how economic growth, business cycles and innovation waves interact in the dynamics of energy efficiency. We assess three different ways of government control: energy taxes, energy and labor subsidies, and energy caps. Energy taxes help to select more energy efficient technologies. However, a successful selection of such technologies presupposes that they are available in the pool of technologies. As for energy subsidies, their existence helps to explain why in contemporary economies labor productivity grows faster than energy efficiency. With an energy cap, the social network of the relevant agents may be stabilized via social norms. It seems plausible that innovation waves comprise several business cycles and that such a wave is currently in the making. Proposals to postpone policies for improving energy efficiency increase the risk of energy inefficient lock-in effects. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  14. Measurement of Nanomolar Dissociation Constants by Titration Calorimetry and Thermal Shift Assay – Radicicol Binding to Hsp90 and Ethoxzolamide Binding to CAII

    Directory of Open Access Journals (Sweden)

    Vilma Michailovienė

    2009-06-01

    Full Text Available The analysis of tight protein-ligand binding reactions by isothermal titration calorimetry (ITC and thermal shift assay (TSA is presented. The binding of radicicol to the N-terminal domain of human heat shock protein 90 (Hsp90aN and the binding of ethoxzolamide to human carbonic anhydrase (hCAII were too strong to be measured accurately by direct ITC titration and therefore were measured by displacement ITC and by observing the temperature-denaturation transitions of ligand-free and ligand-bound protein. Stabilization of both proteins by their ligands was profound, increasing the melting temperature by more than 10 ºC, depending on ligand concentration. Analysis of the melting temperature dependence on the protein and ligand concentrations yielded dissociation constants equal to 1 nM and 2 nM for Hsp90aN-radicicol and hCAII-ethoxzolamide, respectively. The ligand-free and ligand-bound protein fractions melt separately, and two melting transitions are observed. This phenomenon is especially pronounced when the ligand concentration is equal to about half the protein concentration. The analysis compares ITC and TSA data, accounts for two transitions and yields the ligand binding constant and the parameters of protein stability, including the Gibbs free energy and the enthalpy of unfolding.

  15. 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...

  16. Energy-shifting formulae yield reliable reaction and capture probabilities

    International Nuclear Information System (INIS)

    Predictions of energy-shifting formulae for partial reaction and capture probabilities are compared with coupled channels calculations. The quality of the agreement notably improves with increasing mass of the system and/or decreasing mass asymmetry in the heavy-ion collision. The formulae are reliable and useful for circumventing impracticable reaction calculations at low energies

  17. Pulse EPR-enabled interpretation of scarce pseudocontact shifts induced by lanthanide binding tags

    Energy Technology Data Exchange (ETDEWEB)

    Abdelkader, Elwy H.; Yao, Xuejun [Australian National University, Research School of Chemistry (Australia); Feintuch, Akiva [Weizmann Institute of Science, Department of Chemical Physics (Israel); Adams, Luke A.; Aurelio, Luigi; Graham, Bim [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Goldfarb, Daniella [Weizmann Institute of Science, Department of Chemical Physics (Israel); Otting, Gottfried, E-mail: gottfried.otting@anu.edu.au [Australian National University, Research School of Chemistry (Australia)

    2016-01-15

    Pseudocontact shifts (PCS) induced by tags loaded with paramagnetic lanthanide ions provide powerful long-range structure information, provided the location of the metal ion relative to the target protein is known. Usually, the metal position is determined by fitting the magnetic susceptibility anisotropy (Δχ) tensor to the 3D structure of the protein in an 8-parameter fit, which requires a large set of PCSs to be reliable. In an alternative approach, we used multiple Gd{sup 3+}-Gd{sup 3+} distances measured by double electron–electron resonance (DEER) experiments to define the metal position, allowing Δχ-tensor determinations from more robust 5-parameter fits that can be performed with a relatively sparse set of PCSs. Using this approach with the 32 kDa E. coli aspartate/glutamate binding protein (DEBP), we demonstrate a structural transition between substrate-bound and substrate-free DEBP, supported by PCSs generated by C3-Tm{sup 3+} and C3-Tb{sup 3+} tags attached to a genetically encoded p-azidophenylalanine residue. The significance of small PCSs was magnified by considering the difference between the chemical shifts measured with Tb{sup 3+} and Tm{sup 3+} rather than involving a diamagnetic reference. The integrative sparse data approach developed in this work makes poorly soluble proteins of limited stability amenable to structural studies in solution, without having to rely on cysteine mutations for tag attachment.

  18. 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.

  19. Global energy shifts: Future possibilities in historical perspective

    Science.gov (United States)

    Podobnik, Bruce Michael

    2000-11-01

    This study adopts a macro-comparative, world-systems perspective in order to shed light on the dynamics that led to a global shift away from primary reliance on coal and towards over-reliance on petroleum. It is argued that the interaction of three global dynamics, those of geopolitical rivalry, commercial competition, and social unrest, undermined the nineteenth-century international coal system and paved the way for the consolidation of an international petroleum system in the twentieth century. Specifically, the historical analysis presented in this dissertation shows that: (1) intervention by state agents was absolutely crucial in the early development and later expansion of the international petroleum system; (2) private coal companies attempted to prevent the consolidation of an oil-based energy system, but these older companies were out-competed by newer, multinational petroleum corporations; and (3) waves of labor unrest in established coal industries played a key role in prompting a relatively rapid shift away from coal and towards petroleum. Indeed, a key conclusion of this study is that pressures exerted by such social movements as labor unions, nationalist movements, and environmental coalitions have played as important a role in influencing energy trajectories as the more commonly-recognized actions of governmental and corporate actors. By examining contemporary patterns of state and private investments in a cluster of new energy technologies, as well as the growing influence of environmental regulations it is argued that global dynamics are beginning to favor a shift towards new, more environmentally sustainable energy technologies. The fuel cell is highlighted as one new energy technology that is poised to enter into widespread diffusion in the coming decades, though potentials for expansions in wind, solar, small-scale hydro-electric, and modern biomass systems are also examined. Although significant hurdles must be overcome, this study concludes by

  20. Parity Violating Energy Shifts and Berry Phases in Atoms, I

    OpenAIRE

    Bruss, D.; Gasenzer, T.; Nachtmann, O

    1998-01-01

    We present a study of parity (P) violating contributions to the eigenenergies of stationary systems containing atoms in spatially inhomogeneous external electric fields. In this context the subtle interplay of P-violation and time reversal (T) invariance plays an important role. If the entire field configuration is chosen to exhibit chirality the energies are in general shifted by pseudoscalar contributions which change sign under a planar reflection of the field. To calculate the effects we ...

  1. Nuclear energy: in search of a paradigm shift

    International Nuclear Information System (INIS)

    The levelling-off trend in global installed nuclear power capacity together with the absence of an assured prospect of fission energy renewal, is here taken as a potential precursor to a paradigm shift in fission reactor technology. Underlying this perspective is the recognition that existing reactors are based on a rigid-fuel core configuration which has been shown to possess an intractable sensitivity to fuel melting under conceivable operational disruptions. Our analysis suggests that a fuel-in-suspension development initiative could - with considerable efficiency - clarify a critical component substitution as a potential factor in nuclear energy renewal. (author)

  2. 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. PMID:27070865

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

    OpenAIRE

    Yang, Zejin; Wang, Feng

    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 ...

  4. Lanthanide 4f-electron binding energies and the nephelauxetic effect in wide band gap compounds

    International Nuclear Information System (INIS)

    Employing data from luminescence spectroscopy, the inter 4f-electron Coulomb repulsion energy U(6, A) in Eu 2+/3+ impurities together with the 5d-centroid energy shift ϵc(1,3+,A) in Ce3+ impurities in 40 different fluoride, chloride, bromide, iodide, oxide, sulfide, and nitride compounds has been determined. This work demonstrates that the chemical environment A affects the two energies in a similar fashion; a fashion that follows the anion nephelauxetic sequence F, O, Cl, Br, N, I, S, Se. One may then calculate U(6, A) from well established and accurate ϵc(1,3+,A) values which are then used as input to the chemical shift model proposed in Dorenbos (2012) [19]. As output it provides the chemical shift of 4f-electron binding energy and therewith the 4f-electron binding energy relative to the vacuum energy. In addition this method provides a tool to routinely establish the binding energy of electrons at the top of the valence band (work function) and the bottom of the conduction band (electron affinity) throughout the entire family of inorganic compounds. How the electronic structure of the compound and lanthanide impurities therein change with type of compound and type of lanthanide is demonstrated. -- Highlights: ► A relationship between 5d centroid shift and 4f-electron Coulomb repulsion energy is established. ► Information on the absolute 4f-electron binding energy of lanthanides in 40 compounds is provided. ► A new tool to determine absolute binding energies of electrons in valence and conduction bands is demonstrated

  5. Systematic Calculations of Total Atomic Binding Energies

    International Nuclear Information System (INIS)

    We have calculated total atomic binding energies of 3- to 91-electron ions of all atoms with Z=3 to 118, in the Dirac-Fock model, for applications to atomic mass determination from highly-charged ions. In this process we have determined the ground-state configuration of many ions for which it was not known. We also provide total electronic correlation including Breit correlation for iso-electronic series of beryllium, neon, magnesium and argon, using the multiconfiguration Dirac-Fock approach.

  6. Isotope effect on the zero point energy shift upon condensation

    International Nuclear Information System (INIS)

    The various isotope-dependent and independent atomic and molecular properties that pertain to the isotopic difference between the zero point energy (ZPE) shifts upon condensation were derived. The theoretical development of the change of the ZPE associated with the internal molecular vibrations, due to the condensation of the gaseous molecules, is presented on the basis of Wolfsberg's second-order perturbation treatment of the isotope-dependent London dispersion forces between liquid molecules. The isotope effect on the ZPE shift is related to the difference between the sums of the integrated intensities of the infrared absorption bands of the two gaseous isotopic molecules. The effective atomic charges are also calculated from available experimental infrared intensity data. The effects of isotopic substitutions of carbon-13 for carbon-12 and/or deuterium for protium, in ethylene, methane, and the fluorinated methanes, CH3F, CH2F2, CHF3, and CF4, on the ZPE shift upon condensation are calculated. These results compare well with the Bigeleisen B-factors, which are experimentally obtained from vapor pressure measurements of the isotopic species. Each of the following molecular properties will tend to increase the isotopic difference between the ZPE shifts upon condensation: (1) large number of highly polar bonds, (2) high molecular weight, (3) non-polar (preferably) or massive molecule, (4) non-hydrogenous molecule, and (5) closely packed liquid molecules. These properties will result in stronger dispersion forces in the liquid phase between the lighter molecules than between the isotopically heavier molecules. 36 tables, 9 figures

  7. An atomic clockwork using phase dependent energy shifts

    CERN Document Server

    De Munshi, D; Mukherjee, M

    2011-01-01

    A frequency stabilized laser referenced to an unperturbed atomic two level system acts as the most accurate clock with femtosecond clock ticks. For any meaningful use, a Femtosecond Laser Frequency Comb (FLFC) is used to transfer the atomic clock accuracy to electronically countable nanosecond clock ticks. Here we propose an alternative clockwork based on the phenomenon that when an atomic system is slowly evolved in a cyclic path, the atomic energy levels gather some phase called the geometric phase. This geometric phase dependent energy shift has been used here to couple the two frequency regimes in a phase coherent manner. It has also been shown that such a technique can be implemented experimentally, bypassing the highly involved setup of a FLFC.

  8. Effect of Nuclear Binding Energy to K Factor

    Institute of Scientific and Technical Information of China (English)

    HOU Zhao-Yu; GUO Ai-Qiang

    2007-01-01

    We modify the square of virtual photon four-momentum by using nuclear binding energy formula,and calculate the effect of nuclear binding energy to K factor and Compton subprocess and annihilate subprocess in A-A collision Drell-Yan process.The outcome indicates that the effect of nuclear binding energy to K factor is obvious in little x region and it would disappear gradually as x increases.

  9. Relativistic Nuclear Energy Density Functionals: adjusting parameters to binding energies

    CERN Document Server

    Niksic, T; Ring, P

    2008-01-01

    We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as well as intermediate and long-range dynamics, are encoded in the medium (nucleon density) dependence of the strength functionals of an effective interaction Lagrangian. Guided by the density dependence of microscopic nucleon self-energies in nuclear matter, a phenomenological ansatz for the density-dependent coupling functionals is accurately determined in self-consistent mean-field calculations of binding energies of a large set of axially deformed nuclei. The relationship between the nuclear matter volume, surface and symmetry energies, and the corresponding predictions for nuclear masses is analyzed in detail. The resulting best-fit parametrization of the nuclear energy density functional is further tested in calculations of properties of spherical and deformed medium-he...

  10. Asymptotic Energies and QED Shifts for Rydberg States of Helium

    Science.gov (United States)

    Drake, G.W.F.

    2007-01-01

    This paper reviews progress that has been made in obtaining essentially exact solutions to the nonrelativistic three-body problem for helium by a combination of variational and asymptotic expansion methods. The calculation of relativistic and quantum electrodynamic corrections by perturbation theory is discussed, and in particular, methods for the accurate calculation of the Bethe logarithm part of the electron self energy are presented. As an example, the results are applied to the calculation of isotope shifts for the short-lived 'halo' nucleus He-6 relative to He-4 in order to determine the nuclear charge radius of He-6 from high precision spectroscopic measurements carried out at the Argonne National Laboratory. The results demonstrate that the high precision that is now available from atomic theory is creating new opportunities to create novel measurement tools, and helium, along with hydrogen, can be regarded as a fundamental atomic system whose spectrum is well understood for all practical purposes.

  11. Experimental Binding Energies in Supramolecular Complexes.

    Science.gov (United States)

    Biedermann, Frank; Schneider, Hans-Jörg

    2016-05-11

    On the basis of many literature measurements, a critical overview is given on essential noncovalent interactions in synthetic supramolecular complexes, accompanied by analyses with selected proteins. The methods, which can be applied to derive binding increments for single noncovalent interactions, start with the evaluation of consistency and additivity with a sufficiently large number of different host-guest complexes by applying linear free energy relations. Other strategies involve the use of double mutant cycles, of molecular balances, of dynamic combinatorial libraries, and of crystal structures. Promises and limitations of these strategies are discussed. Most of the analyses stem from solution studies, but a few also from gas phase. The empirically derived interactions are then presented on the basis of selected complexes with respect to ion pairing, hydrogen bonding, electrostatic contributions, halogen bonding, π-π-stacking, dispersive forces, cation-π and anion-π interactions, and contributions from the hydrophobic effect. Cooperativity in host-guest complexes as well as in self-assembly, and entropy factors are briefly highlighted. Tables with typical values for single noncovalent free energies and polarity parameters are in the Supporting Information. PMID:27136957

  12. Temperature-Dependent Energy Gap Shift and Thermally Activated Transition in Multilayer CdTe/ZnTe Quantum Dots.

    Science.gov (United States)

    Man, Minh Tan; Lee, Hong Seok

    2015-10-01

    We investigated the influence of growth conditions on carrier dynamics in multilayer CdTe/ZnTe quantum dots (QDs) by monitoring the temperature dependence of the photoluminescence emission energy. The results were analyzed using the empirical Varshni and O'Donnell relations for temperature variation of the energy gap shift. Best fit values showed that the thermally activated transition between two different states occurs due to band low-temperature quenching with values separated by 5.0-6.5 meV. The addition of stack periods in multilayer CdTe/ZnTe QDs plays an important role in the energy gap shift, where the exciton binding energy is enhanced, and, conversely, the exciton-phonon coupling strength is suppressed with an average energy of 19.3-19.8 meV. PMID:26726473

  13. Standard in vitro assays for protein-nucleic acid interactions--gel shift assays for RNA and DNA binding.

    Science.gov (United States)

    Mitchell, Sarah F; Lorsch, Jon R

    2014-01-01

    The characterization of protein-nucleic acid interactions is necessary for the study of a wide variety of biological processes. One straightforward and widely used approach to this problem is the electrophoretic mobility shift assay (EMSA), in which the binding of a nucleic acid to one or more proteins changes its mobility through a nondenaturing gel matrix. Usually, the mobility of the nucleic acid is reduced, but examples of increased mobility do exist. This type of assay can be used to investigate the affinity of the interaction between the protein and nucleic acid, the specificity of the interaction, the minimal binding site, and the kinetics of the interaction. One particular advantage of EMSA is the ability to analyze multiple proteins, or protein complexes, binding to nucleic acids. This assay is relatively quick and easy and utilizes equipment available in most laboratories; however, there are many variables that can only be determined empirically; therefore, optimization is necessary and can be highly dependent upon the system. The protocol described here is for the poly(A)-binding protein (PABP) binding to an unstructured RNA probe of 43 bases. While this may be a useful protocol for some additional assays, it is recommended that both reaction conditions and gel running conditions be tailored to the individual interaction to be probed. PMID:24674072

  14. Binding energy calculations using the molecular orbital wave function

    International Nuclear Information System (INIS)

    The molecular orbital wave function is used in describing the 4 N-nuclei internal wave function. Using the variational technique the binding energies of the nuclei 12C, 16O, 20Ne and 24Mg are calculated using different Skyrm interaction parameters. Both v.m.s. radii and binding energies obtained in this work are comparable with the corresponding experimental values. (author)

  15. 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...

  16. Energy shift estimation of demand response activation on domestic refrigerators – A field test study

    DEFF Research Database (Denmark)

    Lakshmanan, Venkatachalam; Gudmand-Høyer, Kristian; Marinelli, Mattia;

    2014-01-01

    This paper presents a method to estimate the amount of energy that can be shifted during demand response (DR) activation on domestic refrigerator. Though there are many methods for DR activation like load reduction, load shifting and onsite generation, the method under study is load shifting. Ele...... any time. In this paper a novel method to estimate the available energy shift from domestic refrigerators with only two measurements, namely fridge cool chamber temperature and compressor power consumption is proposed, discussed and evaluated....

  17. HYPERSATELLITE AND SATELLITE ENERGY SHIFTS AND INTENSITY RATIOS

    OpenAIRE

    Horvat, V.; Ilakovac, K.; VeskoviĆ, M.; KauČiĆ, S.

    1987-01-01

    Measurements of the decay of xenon and silver atoms with double K-shell vacancies (vacant K shell) were performed using a pair of germanium detectors and a three-parameter pulse-height analyzer. In xenon Kα hypersatellite shift and relative intensities of K hypersatellite and K satellite transitions were obtained. In silver the same quantities and also Kβ hypersatellite shift, Kα and Kβ satellite shifts with L-spectator vacancy and Kβ satellite shift with M- and N- spectator vacancy were dete...

  18. 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......-wave mixing, the biexciton photon echo decays fast and nonexponentially. This behavior results from the inhomogeneous broadening of the biexciton binding energy, as we show by a comparison with an analytical model calculation. The fast decay is thus not related to a fast microscopic biexciton dephasing....

  19. 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)

  20. Atomic Mass and Nuclear Binding Energy for Fe-52 (Iron)

    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 Fe-52 (Iron, atomic number Z = 26, mass number A = 52).

  1. Neutron Skin size dependence of the nuclear binding energy

    OpenAIRE

    van der Lee, S. J.; Mekjian, A. Z.

    2011-01-01

    The nuclear binding energy is studied using a finite temperature density functional theory. A Skyrme interaction is used in this work. Volume, surface, and symmetry energy contributions to the binding energy are investigated. The case of neutron skin is considered in detail. The neutron skin modifies the mass $A$ dependence of various terms and $I$ dependence of the skin thickness is proportional to $I$ for the case of same central density.

  2. Atomic Mass and Nuclear Binding Energy for Sr-71 (Strontium)

    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 Sr-71 (Strontium, atomic number Z = 38, mass number A = 71).

  3. Algorithm for evaluating layer thickness based on electron average energy shift analysis

    International Nuclear Information System (INIS)

    Layer thickness estimation method using the average energy shift of electrons passing through the layer is presented. The traditional approach of analyzing the signal electron is extended by using the spectral distribution of the energy shift of the electrons. In this approach, the tendency of the multiple inelastic scattering spectra to increase the average energy shift, depending on the number of inelastic interactions, is utilized to estimate the thickness of a layer. An algorithm that uses this spectral energy shift to evaluate the layer thickness was developed and validated against calculated spectrum from a known materials and thicknesses. The thickness evaluation by this algorithm is in a good agreement with the known thickness.

  4. Energy shift estimation of demand response activation on domestic refrigerators – A field test study

    OpenAIRE

    Lakshmanan, Venkatachalam; Gudmand-Høyer, Kristian; Marinelli, Mattia; Kosek, Anna Magdalena; Nørgård, Per Bromand

    2014-01-01

    This paper presents a method to estimate the amount of energy that can be shifted during demand response (DR) activation on domestic refrigerator. Though there are many methods for DR activation like load reduction, load shifting and onsite generation, the method under study is load shifting. Electric heating and cooling equipment like refrigerators, water heaters and space heaters and coolers are preferred for such DR activation because of their energy storing capacity. Accurate estimation o...

  5. Nuclear binding energies from a BPS Skyrme model

    OpenAIRE

    Adam, C.; Naya, C.; Sanchez-Guillen, J.(Departamento de Física de Partículas, Universidad de Santiago de Compostela and Instituto Galego de Física de Altas Enerxias (IGFAE), Santiago de Compostela, E-15782, Spain); Wereszczynski, A.

    2013-01-01

    Recently, within the space of generalized Skyrme models, a BPS submodel was identified which reproduces some bulk properties of nuclear matter already on a classical level and, as such, constitutes a promising field theory candidate for the detailed and reliable description of nuclei and hadrons. Here we extend and further develop these investigations by applying the model to the calculation of nuclear binding energies. Concretely, we calculate these binding energies by including the classica...

  6. Atomic Mass and Nuclear Binding Energy for Bh-318 (Bohrium)

    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 Bh-318 (Bohrium, atomic number Z = 107, mass number A = 318).

  7. Atomic Mass and Nuclear Binding Energy for Bh-356 (Bohrium)

    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 Bh-356 (Bohrium, atomic number Z = 107, mass number A = 356).

  8. Atomic Mass and Nuclear Binding Energy for Bh-322 (Bohrium)

    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 Bh-322 (Bohrium, atomic number Z = 107, mass number A = 322).

  9. Atomic Mass and Nuclear Binding Energy for Bh-351 (Bohrium)

    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 Bh-351 (Bohrium, atomic number Z = 107, mass number A = 351).

  10. Atomic Mass and Nuclear Binding Energy for Bh-310 (Bohrium)

    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 Bh-310 (Bohrium, atomic number Z = 107, mass number A = 310).

  11. Atomic Mass and Nuclear Binding Energy for Bh-336 (Bohrium)

    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 Bh-336 (Bohrium, atomic number Z = 107, mass number A = 336).

  12. Atomic Mass and Nuclear Binding Energy for Bh-299 (Bohrium)

    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 Bh-299 (Bohrium, atomic number Z = 107, mass number A = 299).

  13. Atomic Mass and Nuclear Binding Energy for Bh-288 (Bohrium)

    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 Bh-288 (Bohrium, atomic number Z = 107, mass number A = 288).

  14. Atomic Mass and Nuclear Binding Energy for Bh-359 (Bohrium)

    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 Bh-359 (Bohrium, atomic number Z = 107, mass number A = 359).

  15. Atomic Mass and Nuclear Binding Energy for Bh-343 (Bohrium)

    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 Bh-343 (Bohrium, atomic number Z = 107, mass number A = 343).

  16. Atomic Mass and Nuclear Binding Energy for Bh-304 (Bohrium)

    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 Bh-304 (Bohrium, atomic number Z = 107, mass number A = 304).

  17. Atomic Mass and Nuclear Binding Energy for Bh-280 (Bohrium)

    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 Bh-280 (Bohrium, atomic number Z = 107, mass number A = 280).

  18. Atomic Mass and Nuclear Binding Energy for Bh-349 (Bohrium)

    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 Bh-349 (Bohrium, atomic number Z = 107, mass number A = 349).

  19. Atomic Mass and Nuclear Binding Energy for Bh-325 (Bohrium)

    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 Bh-325 (Bohrium, atomic number Z = 107, mass number A = 325).

  20. Atomic Mass and Nuclear Binding Energy for Bh-332 (Bohrium)

    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 Bh-332 (Bohrium, atomic number Z = 107, mass number A = 332).

  1. Atomic Mass and Nuclear Binding Energy for Bh-306 (Bohrium)

    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 Bh-306 (Bohrium, atomic number Z = 107, mass number A = 306).

  2. Atomic Mass and Nuclear Binding Energy for Bh-324 (Bohrium)

    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 Bh-324 (Bohrium, atomic number Z = 107, mass number A = 324).

  3. Atomic Mass and Nuclear Binding Energy for Bh-293 (Bohrium)

    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 Bh-293 (Bohrium, atomic number Z = 107, mass number A = 293).

  4. Atomic Mass and Nuclear Binding Energy for Bh-327 (Bohrium)

    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 Bh-327 (Bohrium, atomic number Z = 107, mass number A = 327).

  5. Atomic Mass and Nuclear Binding Energy for Bh-350 (Bohrium)

    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 Bh-350 (Bohrium, atomic number Z = 107, mass number A = 350).

  6. Atomic Mass and Nuclear Binding Energy for Bh-308 (Bohrium)

    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 Bh-308 (Bohrium, atomic number Z = 107, mass number A = 308).

  7. Atomic Mass and Nuclear Binding Energy for Bh-358 (Bohrium)

    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 Bh-358 (Bohrium, atomic number Z = 107, mass number A = 358).

  8. Atomic Mass and Nuclear Binding Energy for Bh-321 (Bohrium)

    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 Bh-321 (Bohrium, atomic number Z = 107, mass number A = 321).

  9. Atomic Mass and Nuclear Binding Energy for Bh-345 (Bohrium)

    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 Bh-345 (Bohrium, atomic number Z = 107, mass number A = 345).

  10. Atomic Mass and Nuclear Binding Energy for Bh-286 (Bohrium)

    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 Bh-286 (Bohrium, atomic number Z = 107, mass number A = 286).

  11. Atomic Mass and Nuclear Binding Energy for Bh-307 (Bohrium)

    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 Bh-307 (Bohrium, atomic number Z = 107, mass number A = 307).

  12. Atomic Mass and Nuclear Binding Energy for Bh-303 (Bohrium)

    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 Bh-303 (Bohrium, atomic number Z = 107, mass number A = 303).

  13. Atomic Mass and Nuclear Binding Energy for Bh-312 (Bohrium)

    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 Bh-312 (Bohrium, atomic number Z = 107, mass number A = 312).

  14. Atomic Mass and Nuclear Binding Energy for Bh-294 (Bohrium)

    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 Bh-294 (Bohrium, atomic number Z = 107, mass number A = 294).

  15. Atomic Mass and Nuclear Binding Energy for Bh-326 (Bohrium)

    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 Bh-326 (Bohrium, atomic number Z = 107, mass number A = 326).

  16. Atomic Mass and Nuclear Binding Energy for Bh-273 (Bohrium)

    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 Bh-273 (Bohrium, atomic number Z = 107, mass number A = 273).

  17. Atomic Mass and Nuclear Binding Energy for Bh-284 (Bohrium)

    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 Bh-284 (Bohrium, atomic number Z = 107, mass number A = 284).

  18. Atomic Mass and Nuclear Binding Energy for Bh-315 (Bohrium)

    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 Bh-315 (Bohrium, atomic number Z = 107, mass number A = 315).

  19. Atomic Mass and Nuclear Binding Energy for Bh-328 (Bohrium)

    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 Bh-328 (Bohrium, atomic number Z = 107, mass number A = 328).

  20. Atomic Mass and Nuclear Binding Energy for Bh-311 (Bohrium)

    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 Bh-311 (Bohrium, atomic number Z = 107, mass number A = 311).

  1. Atomic Mass and Nuclear Binding Energy for Bh-353 (Bohrium)

    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 Bh-353 (Bohrium, atomic number Z = 107, mass number A = 353).

  2. Atomic Mass and Nuclear Binding Energy for Bh-348 (Bohrium)

    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 Bh-348 (Bohrium, atomic number Z = 107, mass number A = 348).

  3. Atomic Mass and Nuclear Binding Energy for Bh-360 (Bohrium)

    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 Bh-360 (Bohrium, atomic number Z = 107, mass number A = 360).

  4. Atomic Mass and Nuclear Binding Energy for Bh-347 (Bohrium)

    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 Bh-347 (Bohrium, atomic number Z = 107, mass number A = 347).

  5. Atomic Mass and Nuclear Binding Energy for Bh-277 (Bohrium)

    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 Bh-277 (Bohrium, atomic number Z = 107, mass number A = 277).

  6. Atomic Mass and Nuclear Binding Energy for Bh-309 (Bohrium)

    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 Bh-309 (Bohrium, atomic number Z = 107, mass number A = 309).

  7. Atomic Mass and Nuclear Binding Energy for Bh-340 (Bohrium)

    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 Bh-340 (Bohrium, atomic number Z = 107, mass number A = 340).

  8. Atomic Mass and Nuclear Binding Energy for Bh-285 (Bohrium)

    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 Bh-285 (Bohrium, atomic number Z = 107, mass number A = 285).

  9. Atomic Mass and Nuclear Binding Energy for Bh-341 (Bohrium)

    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 Bh-341 (Bohrium, atomic number Z = 107, mass number A = 341).

  10. Atomic Mass and Nuclear Binding Energy for Bh-283 (Bohrium)

    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 Bh-283 (Bohrium, atomic number Z = 107, mass number A = 283).

  11. Atomic Mass and Nuclear Binding Energy for Bh-305 (Bohrium)

    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 Bh-305 (Bohrium, atomic number Z = 107, mass number A = 305).

  12. Atomic Mass and Nuclear Binding Energy for Bh-331 (Bohrium)

    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 Bh-331 (Bohrium, atomic number Z = 107, mass number A = 331).

  13. Atomic Mass and Nuclear Binding Energy for Bh-342 (Bohrium)

    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 Bh-342 (Bohrium, atomic number Z = 107, mass number A = 342).

  14. Atomic Mass and Nuclear Binding Energy for Bh-300 (Bohrium)

    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 Bh-300 (Bohrium, atomic number Z = 107, mass number A = 300).

  15. Atomic Mass and Nuclear Binding Energy for Bh-330 (Bohrium)

    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 Bh-330 (Bohrium, atomic number Z = 107, mass number A = 330).

  16. Atomic Mass and Nuclear Binding Energy for Bh-296 (Bohrium)

    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 Bh-296 (Bohrium, atomic number Z = 107, mass number A = 296).

  17. Atomic Mass and Nuclear Binding Energy for Bh-338 (Bohrium)

    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 Bh-338 (Bohrium, atomic number Z = 107, mass number A = 338).

  18. Atomic Mass and Nuclear Binding Energy for Bh-270 (Bohrium)

    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 Bh-270 (Bohrium, atomic number Z = 107, mass number A = 270).

  19. Atomic Mass and Nuclear Binding Energy for Bh-320 (Bohrium)

    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 Bh-320 (Bohrium, atomic number Z = 107, mass number A = 320).

  20. Atomic Mass and Nuclear Binding Energy for Bh-346 (Bohrium)

    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 Bh-346 (Bohrium, atomic number Z = 107, mass number A = 346).

  1. Atomic Mass and Nuclear Binding Energy for Bh-274 (Bohrium)

    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 Bh-274 (Bohrium, atomic number Z = 107, mass number A = 274).

  2. Atomic Mass and Nuclear Binding Energy for Bh-357 (Bohrium)

    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 Bh-357 (Bohrium, atomic number Z = 107, mass number A = 357).

  3. Atomic Mass and Nuclear Binding Energy for Bh-319 (Bohrium)

    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 Bh-319 (Bohrium, atomic number Z = 107, mass number A = 319).

  4. Atomic Mass and Nuclear Binding Energy for Bh-337 (Bohrium)

    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 Bh-337 (Bohrium, atomic number Z = 107, mass number A = 337).

  5. Atomic Mass and Nuclear Binding Energy for Bh-329 (Bohrium)

    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 Bh-329 (Bohrium, atomic number Z = 107, mass number A = 329).

  6. Atomic Mass and Nuclear Binding Energy for Bh-276 (Bohrium)

    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 Bh-276 (Bohrium, atomic number Z = 107, mass number A = 276).

  7. Atomic Mass and Nuclear Binding Energy for Bh-335 (Bohrium)

    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 Bh-335 (Bohrium, atomic number Z = 107, mass number A = 335).

  8. Atomic Mass and Nuclear Binding Energy for Bh-314 (Bohrium)

    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 Bh-314 (Bohrium, atomic number Z = 107, mass number A = 314).

  9. Atomic Mass and Nuclear Binding Energy for Bh-281 (Bohrium)

    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 Bh-281 (Bohrium, atomic number Z = 107, mass number A = 281).

  10. Atomic Mass and Nuclear Binding Energy for Bh-282 (Bohrium)

    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 Bh-282 (Bohrium, atomic number Z = 107, mass number A = 282).

  11. Atomic Mass and Nuclear Binding Energy for Bh-339 (Bohrium)

    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 Bh-339 (Bohrium, atomic number Z = 107, mass number A = 339).

  12. Atomic Mass and Nuclear Binding Energy for Bh-275 (Bohrium)

    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 Bh-275 (Bohrium, atomic number Z = 107, mass number A = 275).

  13. Atomic Mass and Nuclear Binding Energy for Bh-289 (Bohrium)

    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 Bh-289 (Bohrium, atomic number Z = 107, mass number A = 289).

  14. Atomic Mass and Nuclear Binding Energy for Bh-316 (Bohrium)

    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 Bh-316 (Bohrium, atomic number Z = 107, mass number A = 316).

  15. Atomic Mass and Nuclear Binding Energy for Bh-354 (Bohrium)

    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 Bh-354 (Bohrium, atomic number Z = 107, mass number A = 354).

  16. Atomic Mass and Nuclear Binding Energy for Bh-355 (Bohrium)

    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 Bh-355 (Bohrium, atomic number Z = 107, mass number A = 355).

  17. Atomic Mass and Nuclear Binding Energy for Bh-295 (Bohrium)

    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 Bh-295 (Bohrium, atomic number Z = 107, mass number A = 295).

  18. Atomic Mass and Nuclear Binding Energy for Bh-272 (Bohrium)

    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 Bh-272 (Bohrium, atomic number Z = 107, mass number A = 272).

  19. Atomic Mass and Nuclear Binding Energy for Bh-334 (Bohrium)

    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 Bh-334 (Bohrium, atomic number Z = 107, mass number A = 334).

  20. Atomic Mass and Nuclear Binding Energy for Bh-279 (Bohrium)

    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 Bh-279 (Bohrium, atomic number Z = 107, mass number A = 279).

  1. Atomic Mass and Nuclear Binding Energy for Bh-323 (Bohrium)

    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 Bh-323 (Bohrium, atomic number Z = 107, mass number A = 323).

  2. Atomic Mass and Nuclear Binding Energy for Bh-352 (Bohrium)

    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 Bh-352 (Bohrium, atomic number Z = 107, mass number A = 352).

  3. Atomic Mass and Nuclear Binding Energy for Bh-298 (Bohrium)

    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 Bh-298 (Bohrium, atomic number Z = 107, mass number A = 298).

  4. Atomic Mass and Nuclear Binding Energy for Bh-317 (Bohrium)

    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 Bh-317 (Bohrium, atomic number Z = 107, mass number A = 317).

  5. Atomic Mass and Nuclear Binding Energy for Bh-344 (Bohrium)

    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 Bh-344 (Bohrium, atomic number Z = 107, mass number A = 344).

  6. Atomic Mass and Nuclear Binding Energy for Bh-302 (Bohrium)

    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 Bh-302 (Bohrium, atomic number Z = 107, mass number A = 302).

  7. Atomic Mass and Nuclear Binding Energy for Bh-292 (Bohrium)

    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 Bh-292 (Bohrium, atomic number Z = 107, mass number A = 292).

  8. Atomic Mass and Nuclear Binding Energy for Bh-287 (Bohrium)

    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 Bh-287 (Bohrium, atomic number Z = 107, mass number A = 287).

  9. Atomic Mass and Nuclear Binding Energy for Bh-301 (Bohrium)

    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 Bh-301 (Bohrium, atomic number Z = 107, mass number A = 301).

  10. Atomic Mass and Nuclear Binding Energy for Bh-291 (Bohrium)

    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 Bh-291 (Bohrium, atomic number Z = 107, mass number A = 291).

  11. Atomic Mass and Nuclear Binding Energy for Bh-278 (Bohrium)

    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 Bh-278 (Bohrium, atomic number Z = 107, mass number A = 278).

  12. Atomic Mass and Nuclear Binding Energy for Bh-290 (Bohrium)

    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 Bh-290 (Bohrium, atomic number Z = 107, mass number A = 290).

  13. Atomic Mass and Nuclear Binding Energy for Bh-333 (Bohrium)

    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 Bh-333 (Bohrium, atomic number Z = 107, mass number A = 333).

  14. Atomic Mass and Nuclear Binding Energy for Bh-268 (Bohrium)

    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 Bh-268 (Bohrium, atomic number Z = 107, mass number A = 268).

  15. Atomic Mass and Nuclear Binding Energy for Bh-313 (Bohrium)

    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 Bh-313 (Bohrium, atomic number Z = 107, mass number A = 313).

  16. Atomic Mass and Nuclear Binding Energy for Bh-271 (Bohrium)

    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 Bh-271 (Bohrium, atomic number Z = 107, mass number A = 271).

  17. Atomic Mass and Nuclear Binding Energy for Bh-269 (Bohrium)

    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 Bh-269 (Bohrium, atomic number Z = 107, mass number A = 269).

  18. Atomic Mass and Nuclear Binding Energy for Bh-297 (Bohrium)

    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 Bh-297 (Bohrium, atomic number Z = 107, mass number A = 297).

  19. 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.

  20. Visualising the Global Shift in Energy Demand and Supply

    OpenAIRE

    Muhammad Isma'il

    2012-01-01

    The global energy demand depends on supplies from fossil fuels responsible for climate change. The supply of the fossil fuels required to meet the global energy demand depends on production from the available proved reserves of oil, coal and gas unevenly distributed around the world. On the other hand, the energy demand of a country is determined by its economic growth and population dynamics. The industrialised nations accounted for the rising demand in global primary energy. However, a glob...

  1. Investigating load shift and energy efficiency of new technology loco battery chargers / A.D. Bosman

    OpenAIRE

    Bosman, Abraham Daniel

    2006-01-01

    An investigation was conducted into the potential to do demand side management on the locomotive battery chargers on South African mines. The potential to do load shift and energy efficiency on new technology battery chargers was examined. A simulation model was drawn up to simulate the potential to do load shift on the currently installed battery chargers. This model was further extended to include the high frequency battery chargers, to enable the simulation of load shift and...

  2. Economic assessment of energy storage for load shifting in Positive Energy Building

    DEFF Research Database (Denmark)

    Dumont, Olivier; Carmo, Carolina; Georges, Emeline;

    2016-01-01

    Net Zero Energy Buildings (NZEB) and Positive Energy Buildings (PEB) are gaining more and more interest. In this paper, the impact of the integration of a battery in a positive energy building is assessed in order to increase its self-consumption of electricity. Parametric studies are carried out...... energy and payback period. It is shown that the battery size leading to the minimum payback period within the input range, is comprised between 2.6 kWh and 6.2 kWh. The lowest payback periods, (~5.6 years), are reached with a well-insulated building envelope, a high lightning and appliance consumption, a...... by varying the building envelope characteristics, the power supply system, the climate, the lightning and appliances profiles, the roof tilt, the battery size and the electricity tariffs, leading to 3200 cases. The analysis is performed on an annual basis in terms of self-consumption rate, shifted...

  3. Photon Binding Energy during Self-trapping and filaments' Self-Organisation

    Science.gov (United States)

    Dantu, Subbarao; Uma, R.; Goyal, Sanjeev

    2000-10-01

    Self-trapping profiles of laser beams in one space dimension and in cylindrical geometry are obtained for saturating-type nonlinearities computationally. The relavant nonlinear Shrodinger equations are solved adjusting for the nonlinear wavenumber shifts till self-trapping is achieved.Note that in one space dimension case the self-trapping condition is the same as for soliton formation. The modelling of the self-trapped beams is done using an approximate gaussian ansatz. Self-consistency then demands that the refractive index profile be approximated by a suitable parabolic profile in space corresponding to two nearby turning points being present simultaneously. The estimation of the location of the turning points is accomplished by using the scheme of approximation on the refractive index in momentum space as suggested by Subbarao et.al.(Phys.Plasmas vol.5, pp.3440-3450 (1998)). This scheme automatically also suggests the method to estimate the per photon binding energy in the self-trapped beam that indicates the strength of self-trapping.The photon binding energy vs. the laser beam intensity is the required photon binding energy curve.Being so similar to the nuclear binding energy curve in shape, it also goes on to suggest how to accomplish more stable self-trapped structures by the fusion or fission of self-trapped filaments thereby giving rise to a new form of self-organisation.

  4. Resolving Shifting Patterns of Muscle Energy Use in Swimming Fish

    OpenAIRE

    Gerry, Shannon P.; David J Ellerby

    2014-01-01

    Muscle metabolism dominates the energy costs of locomotion. Although in vivo measures of muscle strain, activity and force can indicate mechanical function, similar muscle-level measures of energy use are challenging to obtain. Without this information locomotor systems are essentially a black box in terms of the distribution of metabolic energy. Although in situ measurements of muscle metabolism are not practical in multiple muscles, the rate of blood flow to skeletal muscle tissue can be us...

  5. Shift to a low carbon society through energy systems design

    Institute of Scientific and Technical Information of China (English)

    Toshihiko; NAKATA; Mikhail; RODIONOV; Diego; SILVA; Joni; JUPESTA

    2010-01-01

    Concern about global warming calls for an advanced approach for designing an energy system to reduce carbon emissions as well as to secure energy security for each country.Conventional energy systems tend to introduce different technologies with high conversion efficiency,leading to a higher average efficiency.Advanced energy systems can be achieved not by an aggregate form of conversion technologies but by an innovative system design itself.The concept of LCS(low carbon society) is a unique approach having multi-dimensional considerations such as social,economic and environmental dimensions.The LCS aims at an extensive restructuring of worldwide energy supply/demand network system by not only replacing the conventional parts with the new ones,but also integrating all the necessary components and designing absolutely different energy networks.As a core tool for the LCS design,energy-economic models are applied to show feasible solutions in future with alternatives such as renewable resources,combined heat and power,and smart grid operations.Models can introduce changes in energy markets,technology learning in capacity,and penetration of innovative technologies,leading to an optimum system configuration under priority settings.The paper describes recent trials of energy models application related to waste-to-energy,clean coal,transportation and rural development.Although the modelling approach is still under investigation,the output clearly shows possible options having variety of technologies and linkages between supply and demand sides.Design of the LCS means an energy systems design with the modelling approach,which gives solution for complex systems,choices among technologies,technology feasibility,R&D targets,and what we need to start.

  6. Low energy scattering phase shifts for meson-baryon systems

    Science.gov (United States)

    Detmold, William; Nicholson, Amy N.

    2016-06-01

    In this work, we calculate meson-baryon scattering phase shifts in four channels using lattice QCD methods. From a set of calculations at four volumes, corresponding to spatial sizes of 2, 2.5, 3, and 4 fm, and a pion mass of mπ˜390 MeV , we determine the scattering lengths and effective ranges for these systems at the corresponding quark masses. We also perform the calculation at a lighter quark mass, mπ˜230 MeV , on the largest volume. Using these determinations, along with those in previous work, we perform a chiral extrapolation of the scattering lengths to the physical point after correcting for the effective range contributions using the multivolume calculations performed at mπ˜390 MeV .

  7. Resolving shifting patterns of muscle energy use in swimming fish.

    Directory of Open Access Journals (Sweden)

    Shannon P Gerry

    Full Text Available Muscle metabolism dominates the energy costs of locomotion. Although in vivo measures of muscle strain, activity and force can indicate mechanical function, similar muscle-level measures of energy use are challenging to obtain. Without this information locomotor systems are essentially a black box in terms of the distribution of metabolic energy. Although in situ measurements of muscle metabolism are not practical in multiple muscles, the rate of blood flow to skeletal muscle tissue can be used as a proxy for aerobic metabolism, allowing the cost of particular muscle functions to be estimated. Axial, undulatory swimming is one of the most common modes of vertebrate locomotion. In fish, segmented myotomal muscles are the primary power source, driving undulations of the body axis that transfer momentum to the water. Multiple fins and the associated fin muscles also contribute to thrust production, and stabilization and control of the swimming trajectory. We have used blood flow tracers in swimming rainbow trout (Oncorhynchus mykiss to estimate the regional distribution of energy use across the myotomal and fin muscle groups to reveal the functional distribution of metabolic energy use within a swimming animal for the first time. Energy use by the myotomal muscle increased with speed to meet thrust requirements, particularly in posterior myotomes where muscle power outputs are greatest. At low speeds, there was high fin muscle energy use, consistent with active stability control. As speed increased, and fins were adducted, overall fin muscle energy use declined, except in the caudal fin muscles where active fin stiffening is required to maintain power transfer to the wake. The present data were obtained under steady-state conditions which rarely apply in natural, physical environments. This approach also has potential to reveal the mechanical factors that underlie changes in locomotor cost associated with movement through unsteady flow regimes.

  8. Prospects of Energy Industry in 21st Century - Power Shift to customers

    Energy Technology Data Exchange (ETDEWEB)

    Yang, J.S. [Korea Energy Economics Institute, Euiwang (Korea)

    2001-05-01

    The energy industry in every country is experiencing a radical transformation in its structure. Being a public corporation, the energy industry in most countries was organized as type of vertically integrated monopolistic industrial structure. Removing energy price regulation and entry barriers, many countries have pursued privatization of public energy corporation and transition to market oriented corporation system for the energy industry. Furthermore, the transaction cost in the energy industry has been dramatically lowered due to a rapid technology progress. Such changes inevitably have forced the vertically integrated industry to break down into stand-alone business. Beyond such a superficial change, more importantly, the energy industry faces the fundamental paradigm shift. The new paradigm of the energy industry is characterized: shifting market power from producers to consumers, accelerating globalization and liberalization of energy market, becoming more conscious of risk management, and emerging and enlarging e-Business. The shift in market power from producers to consumers, among these, should be particularly concerned. Energy industry has been traditionally supply-oriented market, resulting in that consumers inevitably take price and quality of energy provided by producers. The progress of technology and liberalization shifts market power from producers to consumers. In the near future, therefore, consumers will choose the energy firms and commodities. Consequently, the firm that does not meets consumers' preferences will face serious setbacks on its development. Such a change in the market power, in the long run, results in lowering energy price and enhancing services. Based on the paradigm shifts described above, the energy firms in the future can be re-categorized into three major types: asset companies, energy trading companies, customer serving companies. Energy trading companies will take charge of energy trade, risk management, and total

  9. Prospects of Energy Industry in 21st Century - Power shift to Customers

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jin Soo [Korea Energy Economics Institute, Euiwang (Korea)

    2001-05-01

    The energy industry in every country is experiencing a radical transformation in its structure. Being a public corporation, the energy industry in most countries was organized as type of vertically integrated monopolistic industrial structure. Removing energy price regulation and entry barriers, many countries have pursued privatization of public energy corporation and transition to market oriented corporation system for the energy industry. Furthermore, the transaction cost in the energy industry has been dramatically lowered due to a rapid technology progress. Such changes inevitably have forced the vertically integrated industry to break down into stand-alone business. Beyond such a superficial change, more importantly, the energy industry faces the fundamental paradigm shift. The new paradigm of the energy industry is characterized: shifting market power from producers to consumers, accelerating globalization and liberalization of energy market, becoming more conscious of risk management, and emerging and enlarging eBusiness. The shift in market power from producers to consumers, among these, should be particularly concerned. Energy industry has been traditionally supply-oriented market, resulting in that consumers inevitably take price and quality of energy provided by producers. The progress of technology and liberalization shifts market power from producers to consumers. In the near future, therefore, consumers will choose the energy firms and commodities. Consequently, the firm that does not meets consumers' preferences will face serious setbacks on its development. Such a change in the market power, in the long run, results in lowering energy price and enhancing services. Based on the paradigm shifts described above, the energy firms in the future can be re-categorized into three major types: asset companies, energy trading companies, customer serving companies. Energy trading companies will take charge of energy trade, risk management, and total

  10. The Long-Run Forecasting of Energy Prices Using the Model of Shifting Trend

    OpenAIRE

    Stanislav Radchenko

    2005-01-01

    This paper constructs long-term forecasts of energy prices using a reduced form model of shifting trend developed by Pindyck (1999). A Gibbs sampling algorithm is developed to estimate models with a shifting trend line which are used to construct 10-period-ahead and 15-period ahead forecasts. An advantage of forecasts from this model is that they are not very influenced by the presence of large, long-lived increases and decreases in energy prices. The forecasts form shifting trends model are ...

  11. Identification of tissue-specific DNA-protein binding sites by means of two-dimensional electrophoretic mobility shift assay display.

    Science.gov (United States)

    Chernov, Igor P; Timchenko, Kira A; Akopov, Sergey B; Nikolaev, Lev G; Sverdlov, Eugene D

    2007-05-01

    We developed a technique of differential electrophoretic mobility shift assay (EMSA) display allowing identification of tissue-specific protein-binding sites within long genomic sequences. Using this approach, we identified 10 cell type-specific protein-binding sites (protein target sites [PTSs]) within a 137-kb human chromosome 19 region. In general, tissue-specific binding of proteins from different nuclear extracts by individual PTSs did not follow the all-or-nothing principle. Most often, PTS-protein complexes were formed in all cases, but they were different for different nuclear extracts used. PMID:17359930

  12. The Binding Energy Parameter for Common Envelope Evolution

    CERN Document Server

    Wang, Cheng; Li, Xiang-Dong

    2016-01-01

    The binding energy parameter $\\lambda$ plays a vital role in common envelope evolution. Though it is well known that $\\lambda$ takes different values for stars with different masses and varies during stellar evolution, it has been erroneously adopted as a constant in most of the population synthesis calculations. We have systematically calculated the values of $\\lambda$ for stars of masses $1-60\\,M_{\\odot}$ by use of an updated stellar evolution code, taking into account contribution from both gravitational energy and internal energy to the binding energy of the envelope. We adopt the criterion for the core-envelope boundary advocated by \\citet{Ivanova2011}. A new kind of $\\lambda$ with the enthalpy prescription is also investigated. We present fitting formulae for the calculated values of various kinds of $\\lambda$, which can be used in future population synthesis studies.

  13. The binding energy parameter for common envelope evolution

    Science.gov (United States)

    Wang, Chen; Jia, Kun; Li, Xiang-Dong

    2016-08-01

    The binding energy parameter λ plays a vital role in common envelope evolution. Though it is well known that λ takes different values for stars with different masses and varies during stellar evolution, it has been erroneously adopted as a constant in most population synthesis calculations. We have systematically calculated the values of λ for stars of masses 1 – 60 M ⊙ by use of an updated stellar evolution code, taking into account the contribution from both gravitational energy and internal energy to the binding energy of the envelope. We adopt the criterion for the core-envelope boundary advocated by Ivanova. A new kind of λ with an enthalpy prescription is also investigated. We present fitting formulae for the calculated values of various kinds of λ, which can be used in future population synthesis studies.

  14. Solid state NMR chemical shift assignment and conformational analysis of a cellulose binding protein facilitated by optimized glycerol enrichment.

    Science.gov (United States)

    Ivanir, Hadar; Goldbourt, Amir

    2014-07-01

    Magic-angle spinning solid-state NMR has been applied to study CBM3b-Cbh9A (CBM3b), a cellulose binding module protein belonging to family 3b. It is a 146-residue protein having a unique nine-stranded β-sandwich fold, in which 35% of the structure is in a β-sheet conformation and the remainder of the protein is composed of loops and unstructured regions. Yet, the protein can be crystalized and it forms elongated needles. Close to complete chemical shift assignment of the protein was obtained by combining two- and three-dimensional experiments using a fully labeled sample and a glycerol-labeled sample. The use of an optimized protocol for glycerol-based sparse labeling reduces sample preparation costs and facilitates the assignment of the large number of aromatic signals in this protein. Conformational analysis shows good correlation between the NMR-predicted secondary structure and the reported X-ray crystal structure, in particular in the structured regions. Residues which show high B-factor values are situated mainly in unstructured regions, and are missing in our spectra indicating conformational flexibility rather than heterogeneity. Interestingly, long-range contacts, which could be clearly detected for tyrosine residues, could not be observed for aromatic phenylalanine residues pointing into the hydrophobic core, suggesting possible high ring mobility. These studies will allow us to further investigate the cellulose-bound form of CBM proteins. PMID:24824437

  15. Alterations in chemical shifts and exchange broadening upon peptide boronic acid inhibitor binding to α-lytic protease

    International Nuclear Information System (INIS)

    α-Lytic protease, a bacterial serine protease of 198 aminoacids (19800 Da), has been used as a model system for studies of catalytic mechanism, structure-function relationships, and more recently for studies of pro region-assisted protein folding. We have assigned the backbones of the enzyme alone, and of its complex with the tetrahedral transition state mimic N-tert-butyloxycarbonyl-Ala-Pro-boroVal, using double- and triple-resonance 3D NMR spectroscopy on uniformly15N- and 13C/15N-labeled protein.Changes in backbone chemical shifts between the uncomplexed and inhibited form of the protein are correlated with distance from the inhibitor, the displacement of backbone nitrogens, and change in hydrogen bond strength upon inhibitor binding (derived from previously solved crystal structures).A comparison of the solution secondary structure of the uninhibited enzyme with that of the X-ray structure reveals no significant differences.Significant line broadening, indicating intermediate chemical exchange, was observed in many of the active site amides (including three broadened to invisibility), and in a majority of cases the broadening was reversed upon addition of the inhibitor. Implications and possible mechanisms of this line broadening are discussed

  16. Hydrogen-impurity binding energy in vanadium and niobium

    OpenAIRE

    Mokrani, A.; Demangeat, C.

    1989-01-01

    H-H and H-substitutional impurity interaction energy are estimated by the Green operator method developed in the tight binding approximation. This electronic (or chemical) energy is split in four terms : i) the bound states (introduced by the hydrogen) contribution, ii) the band structure contribution, iii) the electron-electron interaction without charge transfer and iv) the charge transfer (between matrix and impurity) contribution. The calculations are done for the transition metal matrix ...

  17. Binding energy and stability of heavy and superheavy nuclei

    OpenAIRE

    Kolesnikov, N.N.

    2012-01-01

    Three different ways for description of binding energy of superheavy nuclei are discussed. First, one can consider superheavy nuclei as a part of a whole system of nuclei for which a global mass formula is found. Another way is the detailed local description of energy of superheavy nuclei taking into account the effects of shells and subshells. The third way of description, applied for nuclei in the region limited by principal magic numbers, is attached to the beta-stability line.

  18. Extremal energy shifts of radiation from a ring near a rotating black hole

    CERN Document Server

    Karas, Vladimir

    2010-01-01

    Radiation from a narrow circular ring shows a characteristic double-horn profile dominated by photons having energy around the maximum or minimum of the allowed range, i.e. near the extremal values of the energy shift. The energy span of a spectral line is a function of the ring radius, black hole spin, and observer's view angle. We describe a useful approach to calculate the extremal energy shifts in the regime of strong gravity. Then we consider an accretion disk consisting of a number of separate nested annuli in the equatorial plane of Kerr black hole, above the innermost stable circular orbit (ISCO). We suggest that the radial structure of the disk emission could be reconstructed using the extremal energy shifts of the individual rings deduced from the broad wings of a relativistic spectral line.

  19. Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal.

    Science.gov (United States)

    Megow, Jörg

    2016-09-01

    The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction. PMID:27608991

  20. Dark Energy, Paradigm Shifts, and the Role of Evidence

    CERN Document Server

    Lahav, Ofer

    2014-01-01

    We comment on cases in the history of Astronomy, which may shed some light on the current established but enigmatic concordance model of Cosmology. Should the model be understood by adding new entities such as Dark Matter and Dark Energy, or by modifying the underlying theory? For example, the prediction and discovery of planet Neptune can be regarded as analogous to finding a dark component; while explaining the anomalous perihelion precession of Mercury by General Relativity can be taken as analogous to the possibility that modified gravity is an alternative to dark components of the universe. In this paper, we revise this analogy coming from the history of astronomy with an eye to illustrating some of the similarities and differences between the two cases.

  1. A new phenomenological formula for ground-state binding energies

    International Nuclear Information System (INIS)

    A phenomenological formula based on liquid drop model has been proposed for ground-state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body Hamiltonian. The effect of n–p interaction has been included through a function of valence nucleons. A total of 50 parameters has been used in the present calculation. The root mean square (r.m.s.) deviation for the binding energy values for 2140 nuclei comes out to be 0.376 MeV, and that for 1091 alpha decay energies is 0.284 MeV. The correspondence with the conventional liquid drop model is discussed. (author)

  2. The long-run forecasting of energy prices using the model of shifting trend

    Energy Technology Data Exchange (ETDEWEB)

    Radchenko, Stanislav

    2005-12-15

    Developing models for accurate long-term energy price forecasting is an important problem because these forecasts should be useful in determining both supply and demand of energy. On the supply side, long-term forecasts determine investment decisions of energy-related companies. On the demand side, investments in physical capital and durable goods depend on price forecasts of a particular energy type. Forecasting long-run rend movements in energy prices is very important on the macroeconomic level for several developing countries because energy prices have large impacts on their real output, the balance of payments, fiscal policy, etc. Pindyck (1999) argues that the dynamics of real energy prices is mean-reverting to trend lines with slopes and levels that are shifting unpredictably over time. The hypothesis of shifting long-term trend lines was statistically tested by Benard et al. (2004). The authors find statistically significant instabilities for coal and natural gas prices. I continue the research of energy prices in the framework of continuously shifting levels and slopes of trend lines started by Pindyck (1999). The examined model offers both parsimonious approach and perspective on the developments in energy markets. Using the model of depletable resource production, Pindyck (1999) argued that the forecast of energy prices in the model is based on the long-run total marginal cost. Because the model of a shifting trend is based on the competitive behavior, one may examine deviations of oil producers from the competitive behavior by studying the difference between actual prices and long-term forecasts. To construct the long-run forecasts (10-year-ahead and 15-year-ahead) of energy prices, I modify the univariate shifting trends model of Pindyck (1999). I relax some assumptions on model parameters, the assumption of white noise error term, and propose a new Bayesian approach utilizing a Gibbs sampling algorithm to estimate the model with autocorrelation. To

  3. The long-run forecasting of energy prices using the model of shifting trend

    International Nuclear Information System (INIS)

    Developing models for accurate long-term energy price forecasting is an important problem because these forecasts should be useful in determining both supply and demand of energy. On the supply side, long-term forecasts determine investment decisions of energy-related companies. On the demand side, investments in physical capital and durable goods depend on price forecasts of a particular energy type. Forecasting long-run rend movements in energy prices is very important on the macroeconomic level for several developing countries because energy prices have large impacts on their real output, the balance of payments, fiscal policy, etc. Pindyck (1999) argues that the dynamics of real energy prices is mean-reverting to trend lines with slopes and levels that are shifting unpredictably over time. The hypothesis of shifting long-term trend lines was statistically tested by Benard et al. (2004). The authors find statistically significant instabilities for coal and natural gas prices. I continue the research of energy prices in the framework of continuously shifting levels and slopes of trend lines started by Pindyck (1999). The examined model offers both parsimonious approach and perspective on the developments in energy markets. Using the model of depletable resource production, Pindyck (1999) argued that the forecast of energy prices in the model is based on the long-run total marginal cost. Because the model of a shifting trend is based on the competitive behavior, one may examine deviations of oil producers from the competitive behavior by studying the difference between actual prices and long-term forecasts. To construct the long-run forecasts (10-year-ahead and 15-year-ahead) of energy prices, I modify the univariate shifting trends model of Pindyck (1999). I relax some assumptions on model parameters, the assumption of white noise error term, and propose a new Bayesian approach utilizing a Gibbs sampling algorithm to estimate the model with autocorrelation. To

  4. Role of the zero-point field in the shift of the ground state energy of atoms

    Energy Technology Data Exchange (ETDEWEB)

    Huang, X.Y.; Peng, J.S.

    1988-01-01

    Suppose there is a zero-point field corresponding to the zero-point energy in vacuum. We can use time-dependent perturbation theory to calculate the influence of the field on the energy of atoms. When the field is applied to atoms which are in the ground state initially, the energy change of the atoms shows a linear dependence on time with a constant energy shift. This constant shift is the usual energy shift of atoms.

  5. Stark effect of donor binding energy in a self-assembled GaAs quantum dot subjected to a tilted electric field

    International Nuclear Information System (INIS)

    We theoretically investigated the donor binding energy distribution with respect to the dopant positions in a self-assembled GaAs/AlGaAs quantum dot (QD) in the presence of a tilted electric field. It is found that there is a critical line in a doping plane, corresponding to zero Stark shift of the donor binding energy. At low electric fields, our work reveals that Stark shift of an on-center donor binding energy is a “purely” quadratic function of the electric field strength, irrespective of QD dimensions and field orientations. This scaling law permits us to indirectly estimate the impurity polarizability in a self-assembled QD. -- Highlights: ► There is a critical line corresponding to zero shift of the donor binding energy. ► Dot dimensions and applied electric field affect significantly the critical line. ► Stark shift of on center donor binding energy is a quadratic function of the field. ► An indirect way to estimate the impurity polarizability has been reported.

  6. Stark effect of donor binding energy in a self-assembled GaAs quantum dot subjected to a tilted electric field

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Zaiping [Materials Science Department, University of Patras, Rio 26504 (Greece); Garoufalis, Christos S. [Materials Science Department, University of Patras, Rio 26504 (Greece); Department of Environment Technology and Ecology, Technological Institute of Ionian Islands, 2 Kalvou Sq, 29100 Zakynthos (Greece); Baskoutas, Sotirios, E-mail: bask@upatras.gr [Materials Science Department, University of Patras, Rio 26504 (Greece); Terzis, Andreas F. [Physics Department, University of Patras, 26504 Patras (Greece)

    2012-09-03

    We theoretically investigated the donor binding energy distribution with respect to the dopant positions in a self-assembled GaAs/AlGaAs quantum dot (QD) in the presence of a tilted electric field. It is found that there is a critical line in a doping plane, corresponding to zero Stark shift of the donor binding energy. At low electric fields, our work reveals that Stark shift of an on-center donor binding energy is a “purely” quadratic function of the electric field strength, irrespective of QD dimensions and field orientations. This scaling law permits us to indirectly estimate the impurity polarizability in a self-assembled QD. -- Highlights: ► There is a critical line corresponding to zero shift of the donor binding energy. ► Dot dimensions and applied electric field affect significantly the critical line. ► Stark shift of on center donor binding energy is a quadratic function of the field. ► An indirect way to estimate the impurity polarizability has been reported.

  7. 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.

  8. Application of Henry's Law for Binding Energies of Adsorbed Hydrogen

    Science.gov (United States)

    Gillespie, Andrew; Dohnke, Elmar; Stalla, David; Sweany, Mark; Pfeifer, Peter

    2015-03-01

    The method of isosteres is the simplest method used to calculate the differential enthalpy of adsorption. However, it is incredibly sensitive to the choice of model and respective fitting parameters. For a set of isotherms measured on a specific sample, most models converge upon a similar value at high coverage, but are inconsistent in the low pressure regime. In this talk, we investigate the application of various models for localized and mobile adsorption at low pressures in order to obtain binding energy of hydrogen to the adsorbent surface. Henry's Law analysis of the Langmuir Model of adsorption yield binding energies in excellent agreement with those obtained from the Clausius Clapeyron relation. Work supported by DOE-EERE, Award No. DE-FG36-08GO18142.

  9. Sectoral shift in industrial natural gas demand: A comparison with other energy types

    International Nuclear Information System (INIS)

    It has been recognized in a variety of studies that energy demand by industry has been effected not only by the changing energy intensity of the various sectors of industry, but also by the composition of industrial sector. A previous study group of the Energy Modeling Forum (EMF-8) found that sectoral shift, i.e., the relative decline in the energy intensive sectors of industry, has contributed at least one third of the decline in aggregate manufacturing energy intensity since the early 1970s. The specific types of energy use may also be important, however. For example, the effect of shifts in production by electricity intensive sectors has been shown to be somewhat different than that for fossil fuel

  10. Correction of energy shift in measurements of solute segregation by Rutherford backscattering spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erck, R.A.

    1991-02-01

    Rutherford backscattering spectrometry (RBS) is a sensitive technique for measuring the elemental composition of a specimen in the near-surface region. Studies of radiation effects in materials, such as radiation-induced segregation of solute elements to the external surface, often employ RBS to measure specimen composition because the high-energy ions can be used to produce radiation damage and also serve as the RBS profile ions. When small amounts of segregation are being measured, a shift in energy calibration renders the acquired data meaningless: the resulting edge shift in the spectra produces spurious contributions near the elemental leading edges that may greatly exceed the amount of segregation being measured. A simple method is proposed for correcting errors in measurement due to energy shift.

  11. Improvement in a phenomenological formula for ground state binding energies

    CERN Document Server

    Gangopadhyay, G

    2016-01-01

    The phenomenological formula for ground state binding energy derived earlier (International Journal of Modern Physics E {\\bf 20} (2011) 179) has been modified. The parameters have been obtained by fitting the latest available tabulation of experimental values. The major modifications include a new term for pairing and introduction of a new neutron magic number at $N=160$. The new formula reduced the root mean square deviation to 363 keV, a substantial improvement over the previous version of the formula.

  12. Improvement in a phenomenological formula for ground state binding energies

    OpenAIRE

    Gangopadhyay, G.

    2016-01-01

    The phenomenological formula for ground state binding energy derived earlier (International Journal of Modern Physics E {\\bf 20} (2011) 179) has been modified. The parameters have been obtained by fitting the latest available tabulation of experimental values. The major modifications include a new term for pairing and introduction of a new neutron magic number at $N=160$. The new formula reduced the root mean square deviation to 363 keV, a substantial improvement over the previous version of ...

  13. Inverting a Supernova: Neutrino Mixing, Temperatures and Binding Energy

    OpenAIRE

    Barger, V.; Marfatia, D.; Wood, B. P.

    2001-01-01

    We show that the temperatures of the emergent non-electron neutrinos and the binding energy released by a galactic Type II supernova are determinable, assuming the Large Mixing Angle (LMA) solution is correct, from observations at the Sudbury Neutrino Observatory (SNO) and at Super-Kamiokande (SK). If the neutrino mass hierarchy is inverted, either a lower or upper bound can be placed on the neutrino mixing angle $\\theta_{13}$, and the hierarchy can be deduced for adiabatic transitions. For t...

  14. Bifurcation Analysis for Phage Lambda with Binding Energy Uncertainty

    OpenAIRE

    Ning Xu; Xue Lei; Ping Ao; Jun Zhang

    2014-01-01

    In a phage λ genetic switch model, bistable dynamical behavior can be destroyed due to the bifurcation caused by inappropriately chosen model parameters. Since the values of many parameters with biological significance often cannot be accurately acquired, it is thus of fundamental importance to analyze how and to which extent the system dynamics is influenced by model parameters, especially those parameters pertaining to binding energies. In this paper, we apply a Jacobian method to investiga...

  15. Single particle spectrum and binding energy of nuclear matter

    OpenAIRE

    Baldo, M; Fiasconaro, A.

    2000-01-01

    In non-relativistic Brueckner calculations of nuclear matter, the self-consistent single particle potential is strongly momentum dependent. To simplify the calculations, a parabolic approximation is often used in the literature. The variation in the binding energy value introduced by the parabolic approximation is quantitatively analyzed in detail. It is found that the approximation can introduce an uncertainty of 1-2 MeV near the saturation density.

  16. 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.

  17. Ligand induced stabilization of the melting temperature of the HSV-1 single-strand DNA binding protein using the thermal shift assay

    OpenAIRE

    Rupesh, Kanchi Ravi; Smith, Aaron; Boehmer, Paul E.

    2014-01-01

    We have adapted the thermal shift assay to measure the ligand binding properties of the herpes simplex virus-1 single-strand DNA binding protein, ICP8. By measuring SYPRO Orange fluorescence in microtiter plates using a fluorescence-enabled thermal cycler, we have quantified the effects of oligonucleotide ligands on the melting temperature of ICP8. We found that single-stranded oligomers raise the melting temperature of ICP8 in a length- and concentration-dependent manner, ranging from 1 °C f...

  18. Ligand induced stabilization of the melting temperature of the HSV-1 single-strand DNA binding protein using the thermal shift assay

    Science.gov (United States)

    Rupesh, Kanchi Ravi; Smith, Aaron; Boehmer, Paul E.

    2014-01-01

    We have adapted the thermal shift assay to measure the ligand binding properties of the herpes simplex virus-1 single-strand DNA binding protein, ICP8. By measuring SYPRO Orange fluorescence in microtiter plates using a fluorescence-enabled thermal cycler, we have quantified the effects of oligonucleotide ligands on the melting temperature of ICP8. We found that single-stranded oligomers raise the melting temperature of ICP8 in a length- and concentration-dependent manner, ranging from 1 °C for (dT)5 to a maximum of 9 °C with oligomers ≥10 nucleotides, with an apparent Kd of <1 µM for (dT)20. Specifically, the results indicate that ICP8 is capable of interacting with oligomers as short as 5 nucleotides. Moreover, the observed increases in melting temperature of up to 9 °C, indicates that single-strand DNA binding significantly stabilizes the structure of ICP8. This assay may be applied to investigate the ligand binding proteins of other single-strand DNA binding proteins and used as a high-throughput screen to identify compounds with therapeutic potential that inhibit single-strand DNA binding. As proof of concept, the single-strand DNA binding agent ciprofloxacin reduces the ligand induced stabilization of the melting temperature of ICP8 in a dose-dependent manner. PMID:25449284

  19. 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.

  20. Optimum community energy storage system for PV energy time-shift

    International Nuclear Information System (INIS)

    Highlights: • The performance and economic benefits of Pb-acid and Li-ion batteries are compared. • The business case during the decarbonisation pathway is assessed. • The aggregation from a community approach reduced the levelised cost by 37% by 2020. • For a forecast price of 16.3 p/kW h Li-ion battery cost must be less than 275 £/kW h. • A 10% subsidy will be needed for Li-ion batteries to achieve the 2020 forecast. - Abstract: A novel method has been designed to obtain the optimum community energy storage (CES) systems for end user applications. The method evaluates the optimum performance (including the round trip efficiency and annual discharge), levelised cost (LCOES), the internal rate of return and the levelised value of suitable energy storage technologies. A complimentary methodology was developed including three reference years (2012, 2020 and zero carbon year) to show the evolution of the business case during the low carbon transition. The method follows a community approach and the optimum CES system was calculated as a function of the size of the community. In this work, this method was put in practice with lead-acid (PbA) and lithium-ion battery (Li-ion) technologies when performing PV energy time-shift using real demand data from a single home to a 100-home community. The community approach reduced the LCOES down to 0.30 £/kW h and 0.11 £/kW h in 2020 and the zero carbon year respectively. These values meant a cost reduction by 37% and 66% regarding a single home. Results demonstrated that PbA batteries needs from 1.5 to 2.5 times more capacity than Li-ion chemistry to reduce the LCOES, the worst case scenario being for the smallest communities, because the more spiky demand profile required proportionately larger PbA battery capacities

  1. Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential

    CERN Document Server

    Levy, Mel

    2016-01-01

    It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$, the familiar Hartree plus exchange-correlation component in the Kohn-Sham effective potential. The resultant shifted potential, $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$, actually changes less on average than $w\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ when the density changes, including the fact that $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ does not undergo a discontinuity when the number of electrons increases through an integer. Thus the approximation of $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ represents an alternative direct approach for the approximation of the ground-state energy and density.

  2. Shift and broadening of emission lines in Nd$^{3+}$:YAG laser crystal influenced by input energy

    Indian Academy of Sciences (India)

    POURMAND SEYED EBRAHIM; REZAEI GHASEM

    2016-06-01

    Spectroscopic properties of the flashlamp-pumped Nd$^{3+}$:YAG laser as a function of input energy were studied over the range of 18–75 J. The spectral widths and shifts of quasi-three-level and four-level inter-Stark emissions within the respective intermanifold transitions of $^4$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{9/2} $ and $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{11/2}$ were investigated. The emission lines of $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{9/2}$ shifted towards longer wavelength (red shift) and broadened, while the positions and linewidths of the $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{11/2}$ transition lines remained constant by increasing the pumping energy. This is attributed to the thermal population as well as one-phonon and multiphonon emission processes in the ground state. This phenomenon degrades the output performance of the lasers.

  3. China's coke industry: Recent policies, technology shift, and implication for energy and the environment

    International Nuclear Information System (INIS)

    China is the largest coke producer in the world, accounting for over 60% of the world coke production, which makes the coke industry in China a significant coal consumer and air pollutant emitter. Recently, China has taken a series of measures to improve energy efficiency and reduce emissions from the coke industry, including eliminating old and low energy-efficiency coking technologies, promoting advanced technologies, and strengthening energy and environmental requirements on coking processes. As a consequence, China's coke industry is experiencing an unprecedented technology shift, which was characterized by the elimination of old, inefficient, and polluting indigenous ovens and small machinery ones within 10 years. This study examines the policies and the prompt technology shift in China's coke industry, as well as the associated energy and environmental effects, and discusses the implications with respect to the development of the coke industry in China towards a more efficient and clean future. As China sets stricter requirements on energy efficiency and the ambient environment, a more significant change focusing on technologies of energy saving and emission reduction is urgently needed at present. Those mature technologies, including coke dry quenching, coke oven gas recycle, fine particle removal, etc., should be enforced in the near future. - Highlights: ► With 60% of world coke output, China's coke making has big energy/pollution issues. ► Actions were taken to improve energy and environmental performance of coke plants. ► China's coke industry is experiencing an unprecedented technology shift. ► Another shift, focusing on technologies of energy and emission saving, is needed. ► More measurement studies on coking emissions are needed given the importance.

  4. 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...

  5. Ab initio surface core-level shifts and surface segregation energies

    DEFF Research Database (Denmark)

    Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

    1993-01-01

    We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in...

  6. Energy-dependent phase shift analysis of pion-nucleon scattering below 400 MeV

    International Nuclear Information System (INIS)

    An analytic function of energy is fit to the available S, P, and D wave πN phase shifts of various goups below 400 MeV. This global average, which reproduces well most of the experiment cross sections, is anticipated to be useful in pion-nucleus and pion-nucleon interaction calculations

  7. Decay widths and energy shifts of pi pi and pi K atoms

    OpenAIRE

    J. Schweizer

    2004-01-01

    We calculate the S-wave decay widths and energy shifts for pi pi and pi K atoms in the framework of QCD+QED. The evaluation - valid at next-to-leading order in isospin symmetry breaking - is performed within a non-relativistic effective field theory. The results are of interest for future hadronic atom experiments.

  8. New technique for phase shift analysis multi-energy solution of inverse scattering problem

    CERN Document Server

    Cooper, S G; MacIntosh, R S; Kuznetsova, E V

    1998-01-01

    We demonstrate a new approach to the analysis of extensive multi-energy data. For the case of d + He-4, we produce a phase shift analysis covering for the energy range 3 to 11 MeV. The key idea is the use of iterative perturbative data-to-potential inversion which can produce potentials which reproduce the data simultaneously over a range of energies. It thus effectively regularizes the extraction of phase shifts from diverse, incomplete and possibly somewhat contradictory data sets. In doing so, it will provide guidance to experimentalists as to what further measurements should be made. This study is limited to vector spin observables and spin-orbit interactions. We discuss alternative ways in which the theory can be implemented and which provide insight into the ambiguity problems. We compare the extrapolation of these solutions to other energies. Majorana terms are presented for each potential component.

  9. Mutation-Induced Population Shift in the MexR Conformational Ensemble Disengages DNA Binding: A Novel Mechanism for MarR Family Derepression.

    Science.gov (United States)

    Anandapadamanaban, Madhanagopal; Pilstål, Robert; Andresen, Cecilia; Trewhella, Jill; Moche, Martin; Wallner, Björn; Sunnerhagen, Maria

    2016-08-01

    MexR is a repressor of the MexAB-OprM multidrug efflux pump operon of Pseudomonas aeruginosa, where DNA-binding impairing mutations lead to multidrug resistance (MDR). Surprisingly, the crystal structure of an MDR-conferring MexR mutant R21W (2.19 Å) presented here is closely similar to wild-type MexR. However, our extended analysis, by molecular dynamics and small-angle X-ray scattering, reveals that the mutation stabilizes a ground state that is deficient of DNA binding and is shared by both mutant and wild-type MexR, whereas the DNA-binding state is only transiently reached by the more flexible wild-type MexR. This population shift in the conformational ensemble is effected by mutation-induced allosteric coupling of contact networks that are independent in the wild-type protein. We propose that the MexR-R21W mutant mimics derepression by small-molecule binding to MarR proteins, and that the described allosteric model based on population shifts may also apply to other MarR family members. PMID:27427478

  10. New horizons for Korean energy industry--shifting paradigms and challenges ahead

    International Nuclear Information System (INIS)

    Korean energy industry is experiencing a radical paradigm shift. Vertically integrated monopoly is being dismantled while state-owned energy companies are privatized. The industry is in transition from extensive government control to more flexible and market-oriented operation. Along with the task of successfully implementing these structural changes, Korea is now faced with challenges of addressing energy security with the decentralized supply system. This paper discusses ongoing efforts to transform electric power and natural gas industries in Korea, and then explores possible schemes for regional energy cooperation that will enhance efficiency and supply security

  11. Adapting photosynthesis to the near-infrared: non-covalent binding of phycocyanobilin provides an extreme spectral red-shift to phycobilisome core-membrane linker from Synechococcus sp. PCC7335.

    Science.gov (United States)

    Miao, Dan; Ding, Wen-Long; Zhao, Bao-Qing; Lu, Lu; Xu, Qian-Zhao; Scheer, Hugo; Zhao, Kai-Hong

    2016-06-01

    Phycobiliproteins that bind bilins are organized as light-harvesting complexes, phycobilisomes, in cyanobacteria and red algae. The harvested light energy is funneled to reaction centers via two energy traps, allophycocyanin B and the core-membrane linker, ApcE1 (conventional ApcE). The covalently bound phycocyanobilin (PCB) of ApcE1 absorbs near 660nm and fluoresces near 675nm. In cyanobacteria capable of near infrared photoacclimation, such as Synechococcus sp. PCC7335, there exist even further spectrally red shifted components absorbing >700nm and fluorescing >710nm. We expressed the chromophore domain of the extra core-membrane linker from Synechococcus sp. PCC7335, ApcE2, in E. coli together with enzymes generating the chromophore, PCB. The resulting chromoproteins, PCB-ApcE2(1-273) and the more truncated PCB-ApcE2(24-245), absorb at 700nm and fluoresce at 714nm. The red shift of ~40nm compared with canonical ApcE1 results from non-covalent binding of the chromophore by which its full conjugation length including the Δ3,3(1) double bond is preserved. The extreme spectral red-shift could not be ascribed to exciton coupling: dimeric PCB-ApcE2(1-273) and monomeric-ApcE2(24-245) absorbed and fluoresced similarly. Chromophorylation of ApcE2 with phycoerythrobilin- or phytochromobilin resulted in similar red shifts (absorption at 615 and 711nm, fluorescence at 628 or 726nm, respectively), compared to the covalently bound chromophores. The self-assembled non-covalent chromophorylation demonstrates a novel access to red and near-infrared emitting fluorophores. Brightly fluorescent biomarking was exemplified in E. coli by single-plasmid transformation. PMID:27045046

  12. Binding energies of indirect excitons in double quantum well systems

    Science.gov (United States)

    Rossokhaty, Alex; Schmult, Stefan; Dietsche, Werner; von Klitzing, Klaus; Kukushkin, Igor

    2011-03-01

    A prerequisite towards Bose-Einstein condensation is a cold and dense system of bosons. Indirect excitons in double GaAs/AlGaAs quantum wells (DQWs) are believed to be suitable candidates. Indirect excitons are formed in asymmetric DQW structures by mass filtering, a method which does not require external electric fields. The exciton density and the electron-hole balance can be tuned optically. Binding energies are measured by a resonant microwave absorption technique. Our results show that screening of the indirect excitons becomes already relevant at densities as low as ~ 5 × 109 cm-2 and results in their destruction.

  13. Minimalistic predictor of protein binding energy: contribution of solvation factor to protein binding.

    Science.gov (United States)

    Choi, Jeong-Mo; Serohijos, Adrian W R; Murphy, Sean; Lucarelli, Dennis; Lofranco, Leo L; Feldman, Andrew; Shakhnovich, Eugene I

    2015-02-17

    It has long been known that solvation plays an important role in protein-protein interactions. Here, we use a minimalistic solvation-based model for predicting protein binding energy to estimate quantitatively the contribution of the solvation factor in protein binding. The factor is described by a simple linear combination of buried surface areas according to amino-acid types. Even without structural optimization, our minimalistic model demonstrates a predictive power comparable to more complex methods, making the proposed approach the basis for high throughput applications. Application of the model to a proteomic database shows that receptor-substrate complexes involved in signaling have lower affinities than enzyme-inhibitor and antibody-antigen complexes, and they differ by chemical compositions on interfaces. Also, we found that protein complexes with components that come from the same genes generally have lower affinities than complexes formed by proteins from different genes, but in this case the difference originates from different interface areas. The model was implemented in the software PYTHON, and the source code can be found on the Shakhnovich group webpage: http://faculty.chemistry.harvard.edu/shakhnovich/software. PMID:25692584

  14. Molecular orbital momentum distributions and binding energies for nitric oxide

    International Nuclear Information System (INIS)

    Binding energy spectra of the valence electrons of the open shell molecule NO have been obtained up to 55 eV at azimuthal angles of 0 deg. and 7 deg. using binary (e,2e) spectroscopy at an impact energy of 1200 eV. The momentum distribution has been obtained for the least tightly bound (unpaired) electron. Momentum distributions have also been measured at 21.0 and 40.5 eV. The measured momentum distributions are compared with several literature wave functions of varying complexity. They are found to be in excellent agreement with those calculated using the natural spin orbital wave functions of Kouba and Ohrn (Int. J. Quant. Chem., 5 (1971) 539)

  15. Non-abelian binding energies from the lightcone bootstrap

    Science.gov (United States)

    Li, Daliang; Meltzer, David; Poland, David

    2016-02-01

    We analytically study the lightcone limit of the conformal bootstrap for 4-point functions containing scalars charged under global symmetries. We show the existence of large spin double-twist operators in various representations of the global symmetry group. We then compute their anomalous dimensions in terms of the central charge C T , current central charge C J , and the OPE coefficients of low dimension scalars. In AdS, these results correspond to the binding energy of two-particle states arising from the exchange of gravitons, gauge bosons, and light scalar fields. Using unitarity and crossing symmetry, we show that gravity is universal and attractive among different types of two-particle states, while the gauge binding energy can have either sign as determined by the representation of the two-particle state, with universal ratios fixed by the symmetry group. We apply our results to 4D {N}=1 SQCD and the 3D O( N) vector models. We also show that in a unitary CFT, if the current central charge C J stays finite when the global symmetry group becomes infinitely large, such as the N → ∞ limit of the O( N) vector model, then the theory must contain an infinite number of higher spin currents.

  16. Non-Abelian Binding Energies from the Lightcone Bootstrap

    CERN Document Server

    Li, Daliang; Poland, David

    2015-01-01

    We analytically study the lightcone limit of the conformal bootstrap for 4-point functions containing scalars charged under global symmetries. We show the existence of large spin double-twist operators in various representations of the global symmetry group. We then compute their anomalous dimensions in terms of the central charge $C_T$, current central charge $C_J$, and the OPE coefficients of low dimension scalars. In AdS, these results correspond to the binding energy of two-particle states arising from the exchange of gravitons, gauge bosons, and light scalar fields. Using unitarity and crossing symmetry, we show that gravity is universal and attractive among different types of two-particle states, while the gauge binding energy can have either sign as determined by the representation of the two-particle state, with universal ratios fixed by the symmetry group. We apply our results to 4D $\\mathcal{N}=1$ SQCD and the 3D O(N) vector models. We also show that in a unitary CFT, if the current central charge $...

  17. Decoding the nuclear genome using nuclear binding and fusion energies

    Science.gov (United States)

    Yablon, Jay R.

    2015-04-01

    In several publications the author has presented the theory that protons and neutrons and other baryons are the chromo-magnetic monopoles of Yang-Mills gauge theory and used that to deduce the up and down current quark masses from the tightly-known Q = 0 empirical electron mass and the neutron minus proton mass difference with commensurately high precision. This is then used as a springboard to closely fit a wide range of empirical nuclear binding and fusion energy data and to obtain the proton and neutron masses themselves within all experimental errors. This presentation will systematically pull all of this together and a) establishes that this way of defining current quark masses constitutes a valid measurement scheme, b) lays out the empirical support for this theory via observed nuclear binding and fusion energies as well as the proton and neutron masses themselves, c) solidifies the interface used to connect the theory to these empirical results and uncovers a mixing between the up and down current quark masses, and d) presents clearly how and why the underlying theory is very conservative, being no more and no less than a deductive mathematical synthesis of Maxwell's classical theory with both the electric and magnetic field equations merged into one, Yang-Mills gauge theory, Dirac fermion theory, the Fermi-Dirac-Pauli Exclusion Principle, and to get from classical chromodynamics to QCD, Feynman path integration.

  18. Thermodynamics and phase transitions in dense hydrogen - the role of bound state energy shifts

    International Nuclear Information System (INIS)

    In recent papers we have investigated the effects of Pauli blocking on the energy shifts in dense hydrogen. As Pauli blocking we denote effects on the shifts which result from the antisymmetry of the electronic wave functions. Here we study of the thermodynamic properties of dense hydrogen including the influence of energy shifts. Of special interest is the region where a transition from insulating behavior to metal-like conductivity has been shown experimentally. In this region, Pauli blocking effects have a deciding influence on this transition. Assuming that the system is a gas-like mixture of chemical species, the ionization equilibrium is treated by an advanced chemical approach. We calculate the Pauli and Fock shifts by perturbation theory and variational methods and construct useful interpolation formulae. Results for the ionization equilibrium are presented for temperatures between 4000 K23 cm-3 where the transition from a neutral hydrogen gas to a highly ionized plasma occurs. The results for the equation of state and the relative pressure indicate that the transition to a highly conducting state is softer than derived in earlier work. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Experimental electron binding energies for thulium in different matrices

    Energy Technology Data Exchange (ETDEWEB)

    Inoyatov, A.Kh., E-mail: inoyatov@jinr.ru [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Institute of Applied Physics, National University, Tashkent (Uzbekistan); Kovalík, A. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Filosofov, D.V. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Ryšavý, M. [Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Perevoshchikov, L.L.; Yushkevich, Yu.V. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Zbořil, M. [Institut für Kernphysik, Westfälische Wilhelms-Universität Münster, D-48149 Münster (Germany)

    2015-07-15

    Highlights: • The thulium L, M, N, O, and P subshell electron binding energies determined. • Five different matrices of the radioactive {sup 169}Yb atoms used in the investigation. • The greatest difference of 4.5 ± 0.1 eV in the average observed between the matrices. • The published N{sub 1}, N{sub 3}, and O{sub 2,3} values found to be higher by about 3 eV. • Natural widths of the thulium K, L, M, N, and O subshells also determined. - Abstract: The L{sub 1}, L{sub 2}, L{sub 3}, M{sub 1}, M{sub 2}, N{sub 1}, N{sub 3}, O{sub 1}, O{sub 2}, O{sub 3}, and P{sub 1} subshell electron binding energies (related to the Fermi level) in thulium generated by the electron capture decay of radioactive {sup 169}Yb atoms implanted at 30 keV into polycrystalline platinum and aluminum foils and deposited by vacuum evaporation on surfaces of polycrystalline platinum, carbon, and aluminum foils were determined by the internal conversion electron spectroscopy. The greatest differences in the electron binding energies (4.5 ± 0.1 eV in the average without the P{sub 1} shell and 7.0 ± 0.5 eV for the P{sub 1} shell alone) were found between the matrices of the evaporated ytterbium layer on the aluminum foil and the bulk of the high purity polycrystalline platinum. The thulium electron binding energies in the matrices of the evaporated ytterbium layers on both the platinum and carbon foils and in the aluminum bulk were observed to be the same within the experimental uncertainties. The N{sub 1}, N{sub 3}, and O{sub 2,3} electron binding energies most frequently presented in data compilations were found to be higher by about 3 eV. Natural widths of most of the K, L{sub 1}, L{sub 2}, L{sub 3}, M{sub 1}, M{sub 2}, M{sub 3}, N{sub 1}, N{sub 3}, and O{sub 1} subshells in Tm in the investigated matrices were also determined. No significant differences in the natural widths were found among the matrices. The results obtained demonstrate that the physicochemical surrounding of the

  20. 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}-...

  1. Integrated biomass and solar town: Incorporation of load shifting and energy storage

    International Nuclear Information System (INIS)

    The IBS (Integrated Biomass Solar) town is a concept which encourages local community to utilize biomass waste comprehensively with strong ties between community and local stakeholders. This paper discusses an IBS model and solution for an electrically self-sufficient eco-village with and without LS (load shifting). ES (energy storage) is also incorporated to help reduce electricity demand during peak periods and smooth variations in power generation by variable generation of solar power. Application to a realistic case study shows that substantial technical and economic benefits are achieved through the implementation of IBS with LS and ES. In this study, the LS is used mainly to increase demand during periods of high supply and also shift the load to intervals with low demand. This reduces the size of ES significantly, where the load is subject to distinct weekday and weekend profiles. The study shows that highly competitive electricity prices are obtained and the concept offers the opportunity to spur economic growth and environmental protection through energy efficiency improvement and deployment of low-carbon technologies. - Highlights: • A hybrid energy system for designing and optimizing RE resource utilization. • The load shifting and energy storage are incorporated. • The proposed model is demonstrated on an Iskandar Malaysia case study. • The optimal power generation scheme and power generation schedule are determined

  2. Electronic structure and binding energy relaxation of ScZr atomic alloying

    Science.gov (United States)

    Bo, Maolin; Guo, Yongling; Yang, Xuexian; He, Junjie; Liu, Yonghui; Peng, Cheng; Huang, Yongli; Sun, Chang Q.

    2016-07-01

    We examined the combined effect of atomic under- and hetero-coordination on the bond relaxation and electronic binding energy of Sc, Zr, and ScZr alloying using a combination of the bond-order-length-strength (BOLS) correlation and density functional theory (DFT) calculations. Observations strongly emphasize the relevance of core-level shifts as reliable X-ray photoelectron spectroscopy experimental descriptors of core-shell catalysis reactivity, along with under-coordinated atoms in bimetallic transition metal systems. The BOLS-DFT method provides enhanced catalysis reactivity and detects surface and alloy configurations, opening up the possibility to investigate more complex systems with irregularly under- and hetero-coordinated atoms.

  3. Development of Continuous-Energy Eigenvalue Sensitivity Coefficient Calculation Methods in the Shift Monte Carlo Code

    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, Christopher M [ORNL; Martin, William R [University of Michigan; Rearden, Bradley T [ORNL; Williams, Mark L [ORNL

    2012-01-01

    Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the SHIFT Monte Carlo code within the Scale code package. The methods were used for several simple test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods.

  4. Using Electrophoretic Mobility Shift Assays to Measure Equilibrium Dissociation Constants: GAL4-p53 Binding DNA as a Model System

    Science.gov (United States)

    Heffler, Michael A.; Walters, Ryan D.; Kugel, Jennifer F.

    2012-01-01

    An undergraduate biochemistry laboratory experiment is described that will teach students the practical and theoretical considerations for measuring the equilibrium dissociation constant (K[subscript D]) for a protein/DNA interaction using electrophoretic mobility shift assays (EMSAs). An EMSA monitors the migration of DNA through a native gel;…

  5. Dynamics of suspended microchannel resonators conveying opposite internal fluid flow: Stability, frequency shift and energy dissipation

    Science.gov (United States)

    Zhang, Wen-Ming; Yan, Han; Jiang, Hui-Ming; Hu, Kai-Ming; Peng, Zhi-Ke; Meng, Guang

    2016-04-01

    In this paper, the dynamics of suspended microchannel resonators which convey internal flows with opposite directions are investigated. The fluid-structure interactions between the laminar fluid flow and oscillating cantilever are analyzed by comprehensively considering the effects of velocity profile, flow viscosity and added flowing particle. A new model is developed to characterize the dynamic behavior of suspended microchannel resonators with the fluid-structure interactions. The stability, frequency shift and energy dissipation of suspended microchannel resonators are analyzed and discussed. The results demonstrate that the frequency shifts induced by the added flowing particle which are obtained from the new model have a good agreement with the experimental data. The steady mean flow can cause the frequency shift and influence the stability of the dynamic system. As the flow velocity reaches the critical value, the coupled-mode flutter occurs via a Hamiltonian Hopf bifurcation. The perturbation flow resulted from the vibration of the microcantilever leads to energy dissipation, while the steady flow does not directly cause the damping which increases with the increasing of the flow velocity predicted by the classical model. It can also be found that the steady flow firstly changes the mode shape of the cantilever and consequently affects the energy dissipation.

  6. Microsolvation effects on the electron binding energies of halide anions

    Science.gov (United States)

    Dolgounitcheva, O.; Zakrzewski, V. G.; Streit, L.; Ortiz, J. V.

    2014-02-01

    Ab initio electron propagator calculations in the partial third order (P3) and P3+ approximations were performed to obtain vertical electron detachment energies (VEDEs) of fluoride and chloride clusters with one through three molecules of water. Larger clusters of F- and Cl- with six water molecules were also treated with and without the polarisable continuum model (PCM). For the smaller clusters, good agreement between calculated VEDEs and peak positions in photoelectron spectra is achieved. Large shifts in VEDEs are observed for both hexameric fluoride-water and chloride-water complexes when the PCM is applied. Significant changes in coordination geometries about the chloride anion also occur in this model. In all fluoride complexes, Dyson orbitals for the lowest VEDEs are delocalised over oxygen atoms. On the contrary, for the case of chloride-water clusters, the Dyson orbitals corresponding to the lowest VEDEs are localised on the anion.

  7. Load Shifting Control and Management of Domestic Microgeneration Systems for Improved Energy Efficiency and Comfort

    DEFF Research Database (Denmark)

    Anvari-Moghaddam, Amjad; Quintero, Juan Carlos Vasquez; Guerrero, Josep M.

    2015-01-01

    In this paper, an intelligent energy management system based on energy saving and user’s comfort is introduced and applied to a residential smart home as a case study. The proposed multi-objective mixed-integer nonlinear programming (MINLP)-based architecture takes the advantages of several key....... Moreover, the superior performance of the proposed energy management system is shown in comparison with the conventional models. The numerical results also indicate that through wise management of demand and generation sides, there is a possibility to reduce domestic energy use and improve the user...... modeling aspects such as load shifting capability and domestic energy micro-generation characteristics. To demonstrate the efficiency and robustness of the proposed model, several computer simulations are carried out under different operating scenarios with real data and different system constraints...

  8. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values

    Energy Technology Data Exchange (ETDEWEB)

    Tanida, Yoshiaki [Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi, Kanagawa (Japan)], E-mail: tanida@labs.fujitsu.com; Ito, Masakatsu; Fujitani, Hideaki [Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi, Kanagawa (Japan)

    2007-08-16

    The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C.D. Snow, M.R. Shirts, E.J. Sorin, V.S. Pande, J. Chem. Phys. 123 (2005) 084108]. As an application, we perform the binding affinity calculations of six theophylline-related ligands with RNA aptamer. Basically, our method is applicable when using many compute nodes to accelerate simulations, thus a parallel computing system is also developed. To further reduce the computational cost, the adequate non-uniform intervals of coupling constant {lambda}, connecting two equilibrium states, namely bound and unbound, are determined. The absolute binding energies {delta}G thus obtained have effective linear relation between the computed and experimental values. If the results of two other different methods are compared, thermodynamic integration (TI) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) by the paper of Gouda et al. [H. Gouda, I.D. Kuntz, D.A. Case, P.A. Kollman, Biopolymers 68 (2003) 16], the predictive accuracy of the relative values {delta}{delta}G is almost comparable to that of TI: the correlation coefficients (R) obtained are 0.99 (this work), 0.97 (TI), and 0.78 (MM-PBSA). On absolute binding energies meanwhile, a constant energy shift of {approx}-7 kcal/mol against the experimental values is evident. To solve this problem, several presumable reasons are investigated.

  9. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values

    Science.gov (United States)

    Tanida, Yoshiaki; Ito, Masakatsu; Fujitani, Hideaki

    2007-08-01

    The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C.D. Snow, M.R. Shirts, E.J. Sorin, V.S. Pande, J. Chem. Phys. 123 (2005) 084108]. As an application, we perform the binding affinity calculations of six theophylline-related ligands with RNA aptamer. Basically, our method is applicable when using many compute nodes to accelerate simulations, thus a parallel computing system is also developed. To further reduce the computational cost, the adequate non-uniform intervals of coupling constant λ, connecting two equilibrium states, namely bound and unbound, are determined. The absolute binding energies Δ G thus obtained have effective linear relation between the computed and experimental values. If the results of two other different methods are compared, thermodynamic integration (TI) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) by the paper of Gouda et al. [H. Gouda, I.D. Kuntz, D.A. Case, P.A. Kollman, Biopolymers 68 (2003) 16], the predictive accuracy of the relative values ΔΔ G is almost comparable to that of TI: the correlation coefficients ( R) obtained are 0.99 (this work), 0.97 (TI), and 0.78 (MM-PBSA). On absolute binding energies meanwhile, a constant energy shift of ˜-7 kcal/mol against the experimental values is evident. To solve this problem, several presumable reasons are investigated.

  10. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values

    International Nuclear Information System (INIS)

    The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C.D. Snow, M.R. Shirts, E.J. Sorin, V.S. Pande, J. Chem. Phys. 123 (2005) 084108]. As an application, we perform the binding affinity calculations of six theophylline-related ligands with RNA aptamer. Basically, our method is applicable when using many compute nodes to accelerate simulations, thus a parallel computing system is also developed. To further reduce the computational cost, the adequate non-uniform intervals of coupling constant λ, connecting two equilibrium states, namely bound and unbound, are determined. The absolute binding energies ΔG thus obtained have effective linear relation between the computed and experimental values. If the results of two other different methods are compared, thermodynamic integration (TI) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) by the paper of Gouda et al. [H. Gouda, I.D. Kuntz, D.A. Case, P.A. Kollman, Biopolymers 68 (2003) 16], the predictive accuracy of the relative values ΔΔG is almost comparable to that of TI: the correlation coefficients (R) obtained are 0.99 (this work), 0.97 (TI), and 0.78 (MM-PBSA). On absolute binding energies meanwhile, a constant energy shift of ∼-7 kcal/mol against the experimental values is evident. To solve this problem, several presumable reasons are investigated

  11. Electrophoretic mobility shift assays: analysis of tRNA binding to the T box riboswitch antiterminator RNA.

    Science.gov (United States)

    Anupam, R; Zhou, S; Hines, J V

    2015-01-01

    Changes in electrophoretic mobility upon complex formation with RNA can be used to probe structure-function relationships that are critical for complex formation. Here, we describe the application of this technique to monitor tRNA binding to the T box riboswitch antiterminator RNA. PMID:25352142

  12. A dual-energy transmission detector for vehicle scanning using wavelength-shifting fibers

    Science.gov (United States)

    Van Liew, Seth; Zhang, Ming

    2014-09-01

    A new dual energy detector for vehicle scanning is presented. The system is composed of a three-sided Compton backscatter imaging system utilizing flying-spot x-rays concurrent with a transmission detector using the same x-ray beam. This detector is under the vehicle and is thin enough to be driven over with a modest bump which does not impede vehicle trac. It uses sheet scintillator with wavelength-shifting fibers as light pipes. Results are presented on steel penetration, calibration procedures and issues, and dual energy performance. The system's dose is low enough for scanning people, including passenger vehicles.

  13. Simultaneous effects of external electric field and aluminum concentration on the binding energy of a laser-dressed donor impurity in a spherical quantum dot confined at the center of a cylindrical nano-wire

    International Nuclear Information System (INIS)

    Based on the effective-mass approximation, the effects of external electric field and laser radiation on the binding energy and Stark shifts of electronic energy levels of a system consist of an on-center hydrogenic donor impurity in a spherical quantum dot which is located at the center of a cylindrical nano-wire have been studied. The energy eigenvalues and corresponding wave functions are calculated using the finite difference approximation. The binding energy and Stark shifts dependencies are reported upon the electric field strength, aluminum concentration and laser radiation. The results reveal that Stark shifts of ground and first excited states are strongly affected by presence of impurity, laser radiation and Al concentration. Additionally, the binding energies decreases as the electric field increases and become negligible for large values of electric field; decreases as the laser radiation increases and increases as the Al concentration increases

  14. Self consistent single particle potential and nuclear matter binding energy

    International Nuclear Information System (INIS)

    We have obtained a self-consistent single-particle potential as a function of momentum for Fermi momenta kF= 1.4 fm. Self-consistent single particle potential is calculated from Brueckner g-matrix using Urbana v-14 interaction. Sixth order polynomial approximation is used as an input for the calculation of g-matrix. After achieving the self-consistent single particle potential we calculate the binding energy of infinite symmetric nuclear matter at different Fermi momenta, using soft-core Urbana v-14 interaction and hard-core Hamada Johnston interaction. Urbana v-14 interaction predicts overbinding of infinite nuclear matter, while HJ interaction predicts an underbound nuclear matter underbound. (author)

  15. 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.

  16. Energy shifts of Kα x rays from highly stripped sulfur ions traveling in solids

    International Nuclear Information System (INIS)

    The energies and intensities of the 2 3P1→1 1S0, and 2 1P1→1 1S0 transitions in He-like sulfur ions, and of the 22P→12S transition in H-like sulfur ions have been studied as a function of the thickness and electron density of the solid through which the ions travel. The thickness dependence of the x-ray intensities was analyzed in terms of a three-component model description of K-shell vacancy production and decay. Cross sections for electron excitation or ionization and capture deduced from this analysis were used to establish the energies of the x-ray peaks for complete emission in vacuum (i.e., outside the target). Energy shifts were obtained by comparing the peak energies for emission in thick targets to those for emission in vacuum. The results show that the energy shifts increase approximately linearly with the square root of the valence electron density of the target and are in good agreement with theoretical expectations

  17. Universal binding energy relation for cleaved and structurally relaxed surfaces

    International Nuclear Information System (INIS)

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress–displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements. (paper)

  18. Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

    International Nuclear Information System (INIS)

    The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be2 is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC calculations using single-determinant trial wave functions of orbitals obtained from density functional theory calculations overestimate the binding energy, while DMC calculations using Hartree-Fock or CAS(4,8), complete active space trial functions significantly underestimate the binding energy. In order to obtain an accurate value of the binding energy of Be2 from DMC calculations, it is necessary to employ trial functions that include excitations outside the valence space. Our best estimate DMC result for the binding energy of Be2, obtained by using configuration interaction trial functions and extrapolating in the threshold for the configurations retained in the trial function, is 908 cm−1, only slightly below the 935 cm−1 value derived from experiment

  19. Paradigm shift in urban energy systems through distributed generation: Methods and models

    International Nuclear Information System (INIS)

    The path towards energy sustainability is commonly referred to the incremental adoption of available technologies, practices and policies that may help to decrease the environmental impact of energy sector, while providing an adequate standard of energy services. The evaluation of trade-offs among technologies, practices and policies for the mitigation of environmental problems related to energy resources depletion requires a deep knowledge of the local and global effects of the proposed solutions. While attempting to calculate such effects for a large complex system like a city, an advanced multidisciplinary approach is needed to overcome difficulties in modeling correctly real phenomena while maintaining computational transparency, reliability, interoperability and efficiency across different levels of analysis. Further, a methodology that rationally integrates different computational models and techniques is necessary to enable collaborative research in the field of optimization of energy efficiency strategies and integration of renewable energy systems in urban areas. For these reasons, a selection of currently available models for distributed generation planning and design is presented and analyzed in the perspective of gathering their capabilities in an optimization framework to support a paradigm shift in urban energy systems. This framework embodies the main concepts of a local energy management system and adopts a multicriteria perspective to determine optimal solutions for providing energy services through distributed generation.

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

    International Nuclear Information System (INIS)

    The effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy is determined utilizing the relativistic density dependent Thomas-Fermi approach for the calculation of the macroscopic part of the nuclear binding energy, and the dependency of this effect on the numbers of neutrons and protons is studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect sharpens with growing excess of the number of neutrons on the number of protons. (author)

  1. Transport Gap and exciton binding energy determination in organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Stefan; Schoell, Achim; Reinert, Friedrich; Umbach, Eberhard [University of Wuerzburg (Germany). Experimental Physics II; Casu, Benedetta [Inst. f. Physik. u. Theor. Chemie, Tuebingen (Germany)

    2008-07-01

    The transport gap of an organic semiconductor is defined as the energy difference between the HOMO and LUMO levels in the presence of a hole or electron, respectively, after relaxation has occurred. Its knowledge is mandatory for the optimisation of electronic devices based on these materials. UV photoelectron spectroscopy (UPS) and inverse photoelectron spectroscopy (IPES) are routinely applied to measure these molecular levels. However, the precise determination of the transport gap on the basis of the respective data is not an easy task. It involves fundamental questions about the properties of organic molecules and their condensates, about their reaction on the experimental probe, and on the evaluation of the spectroscopic data. In particular electronic relaxation processes, which occur on the time scale of the photo excitation, have to be considered adequately. We determined the transport gap for the organic semiconductors PTCDA, Alq3, DIP, CuPc, and PBI-H4. After careful data analysis and comparison to the respective values for the optical gap we obtain values for the exciton binding energies between 0.1-0.5 eV. This is considerably smaller than commonly believed and indicates a significant delocalisation of the excitonic charge over various molecular units.

  2. Long-term shifts in life-cycle energy efficiency and carbon intensity.

    Science.gov (United States)

    Yeh, Sonia; Mishra, Gouri Shankar; Morrison, Geoff; Teter, Jacob; Quiceno, Raul; Gillingham, Kenneth; Riera-Palou, Xavier

    2013-03-19

    The quantity of primary energy needed to support global human activity is in large part determined by how efficiently that energy is converted to a useful form. We estimate the system-level life-cycle energy efficiency (EF) and carbon intensity (CI) across primary resources for 2005-2100. Our results underscore that although technological improvements at each energy conversion process will improve technology efficiency and lead to important reductions in primary energy use, market mediated effects and structural shifts toward less efficient pathways and pathways with multiple stages of conversion will dampen these efficiency gains. System-level life-cycle efficiency may decrease as mitigation efforts intensify, since low-efficiency renewable systems with high output have much lower GHG emissions than some high-efficiency fossil fuel systems. Climate policies accelerate both improvements in EF and the adoption of renewable technologies, resulting in considerably lower primary energy demand and GHG emissions. Life-cycle EF and CI of useful energy provide a useful metric for understanding dynamics of implementing climate policies. The approaches developed here reiterate the necessity of a combination of policies that target efficiency and decarbonized energy technologies. We also examine life-cycle exergy efficiency (ExF) and find that nearly all of the qualitative results hold regardless of whether we use ExF or EF. PMID:23409918

  3. Environment dependence of magnetic moment and atomic level shifts within tight-binding approximation: An illustration in the case of cobalt

    Science.gov (United States)

    Goyhenex, C.; Tréglia, G.; Legrand, B.

    2016-04-01

    Most of tight-binding studies of transition metal based systems deviating from perfect bulk (surfaces, nanoparticles, alloys) are based on local charge neutrality rules per site, per valence orbital and per element. Unfortunately, such rules do not hold per spin when interested in magnetic elements. We present here a simple way to characterize the variation of the magnetic moment with the environment and to generalize the tight-binding expression of the energy to account for magnetism. This is illustrated in the particular case of cobalt, going from perfect pure bulk to surface, nanoparticles and then CoPt alloy.

  4. 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.

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

    Science.gov (United States)

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-01-01

    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. PMID:27092480

  6. Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures

    Science.gov (United States)

    Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.

    2015-10-01

    Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials.

  7. Large doppler shift in radar detection of ultra-high energy cosmic rays.

    Energy Technology Data Exchange (ETDEWEB)

    Underwood, D. G.; High Energy Physics

    2008-01-01

    Radar detection of cosmic ray air showers has been discussed for 60 years, but never clearly observed. The topic was reexamined by Gorham in 2001 and some serious simulations were done by Takai, who also initiated the Mariachi project utilizing commercial television transmissions as a signal source. The air showers from ultra-high energy cosmic rays are expected to generate a plasma with plasma frequency in the high VHF region. One factor limiting the received signal strength is the short ion recombination time in air at low altitude. However, a major factor which has not been the center of attention so far is the possible large Doppler shifts for non-specular reflection, and the soft transition between specular and diffuse for small objects and short time scales. We discuss recent work on receivers, and simulations of the Doppler shift. These simulations assume a very short ion recombination time in the lower atmosphere, and use an extremely simple mathematical model. A central feature of our simulations is large Doppler shift from non-moving material.

  8. Development of continuous-energy eigenvalue sensitivity coefficient calculation methods in the shift Monte Carlo Code

    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, C.; Martin, W. [Univ. of Michigan, Dept. of Nuclear Engineering and Radiological Sciences, 2355 Bonisteel Boulevard, Ann Arbor, MI 48109-2104 (United States); Rearden, B.; Williams, M. [Oak Ridge National Laboratory, Reactor and Nuclear Systems Div., Bldg. 5700, P.O. Box 2008, Oak Ridge, TN 37831-6170 (United States)

    2012-07-01

    Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the Shift Monte Carlo code within the SCALE code package. The methods were used for two small-scale test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods. (authors)

  9. The spectral shift function for planar obstacle scattering at low energy

    CERN Document Server

    McGillivray, I E

    2011-01-01

    Let $H$ signify the free non-negative Laplacian on $\\mathbb{R}^2$ and $H_Y$ the non-negative Dirichlet Laplacian on the complement $Y$ of a nonpolar compact subset $K$ in the plane. We derive the low-energy expansion for the Krein spectral shift function (scattering phase) for the obstacle scattering system $\\{\\,H_Y,\\,H\\,\\}$ including detailed expressions for the first three coefficients. We use this to investigate the large time behaviour of the expected volume of the pinned Wiener sausage associated to $K$.

  10. Total binding energy via the band structure energy of 4d group transition metals

    International Nuclear Information System (INIS)

    The binding in metals provides a basis genesis to discuss the cohesive, elastic, lattice dynamical and other allied properties of the metals. A thorough and comprehensive analysis with regard to (i) various energy terms contributing to total metallic bonding, (ii) forms of the model potential incurring the band structure part of the binding, (iii) implication of s-d hybridization and (iv) effect of electron screening, has prompted us to undertake the present study of binding in several complex metals which turn out to be superconducting at low temperatures and bear hcp, bcc and fcc configurations at room temperature i.e. yttrium (Y), zirconium (Zr), niobium (Nb), molybdenum (Mo), ruthenium (Ru), rhodium (Rh) and palladium (Pd). (author). 13 refs., 2 figs., 2 tabs

  11. Calculations of hydrogen atom multiphoton energy level shifts, transition amplitudes and ionization probabilities

    International Nuclear Information System (INIS)

    Analyses of the resonant multiphoton ionization of atoms require knowledge of ac Stark energy shifts and of multiphoton, bound-to-bound state, transition amplitudes. In this paper, we consider the three-photon photoionization of hydrogen atoms at frequencies that are at and surrounding the two-photon 1s to 2s resonance. AC energy shift sums of both the 1s and 2s states are calculated as a function of the laser frequency along with two-photon 1s → 2s resonant transition amplitude sums. These quantities are calculated using an extended version of a method, which has often been employed in a variety of ways, of calculating these sums by expressing them in terms of solutions to a variety of differential equations that are derived from the different sums being evaluated. We demonstrate how exact solutions are obtained to these differential equations, which lead to exact evaluations of the corresponding sums. A variety of different cases are analysed, some involving analytic continuation, some involving real number analysis and some involving complex number analysis. A dc Stark sum calculation of the 2s state is carried out to illustrate the case where analytic continuation, pole isolation and pole subtraction are required and where the calculation can be carried out analytically; the 2s state, ac Stark shift sum calculations involve a case where no analytic continuation is required, but where the solution to the differential equation produces complex numbers owing to the finite photoionization lifetime of the 2s state. Results from these calculations are then used to calculate three-photon ionization probabilities of relevance to an analysis of the multiphoton ionization data published by Kyrala and Nichols (1991 Phys. Rev. A 44, R1450)

  12. Ground state normalized binding energy of impurity in asymmetric quantum wells under hydrostatic pressure

    Science.gov (United States)

    Akbas, H.; Sucu, S.; Minez, S.; Dane, C.; Akankan, O.; Erdogan, I.

    2016-06-01

    We have studied and computed variationally the impurity energy, impurity energy turning points, and ground state normalized binding energy as functions of the impurity position for shallow impurity in asymmetric quantum wells under hydrostatic pressure. We found that the normalized binding energy significantly depends on the asymmetry of the well, besides depending on the impurity position and hydrostatic pressure. Also, the dependence of the positive normalized binding energy on the pressure can be used to find out the degree of the asymmetry of the well or the impurity position in the well.

  13. Lifetime measurements using radioactive ion beams at intermediate energies and the Doppler shift method

    International Nuclear Information System (INIS)

    Absolute transition probabilities are crucial quantities in nuclear structure physics. Therefore, it is important to establish Doppler shift (plunger) techniques also for the measurement of level lifetimes in radioactive ion beam experiments. After a first successful test of the Doppler Shift technique at intermediate energy (52MeV/u) with a stable 124Xe beam, a plunger has been built and used in two experiments, performed at the NSCL/MSU with the SEGA Ge-array and the S800 spectrometer. The aim of the first experiment was to investigate the plunger technique after a knock-out reaction using a radioactive 65Ge beam at 100 MeV/u for populating excited states in 64Ge. The second experiment aimed to measure the lifetimes of the first 2+ states in 110,114Pd with the plunger technique after Coulomb excitation at beam energies of 54 MeV/u. First results of both experiments will be presented and discussed. (orig.)

  14. The shift of the public opinion to the favour of nuclear energy in Slovenia

    International Nuclear Information System (INIS)

    In late August and early September of 1999, nuclear energy topics occupied a central place in the Slovenian media because of the transport of two new steam generators to the Krsko nuclear power plant, and also due to the protest action of an Austrian Greenpeace group. Before these events, the public opinion in Slovenia was not in favour or nuclear energy and Greenpeace had a good reputation. In September it has lost much credibility because of their clumsy action of protest, and in just one month this caused a shift of public opinion in Slovenia towards support of Slovenia's only nuclear power plant. The Greenpeace protest action occurred during the transport of the two new steam generators to Krsko. By replacement of the old steam generators the operation of the Krsko NPP will be extended until 2023. The transport envoy travelled during the first half of September '99 across a considerable part of Slovene territory, passing by the capital of Ljubljana. (authors)

  15. 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.

  16. Climate and health impacts of the shift from traditional solid cookstove fuels to modern energy sources

    Science.gov (United States)

    Lacey, F.; Henze, D. K.; Martin, R.; Lee, C. J.; van Donkelaar, A.; Reed, L.

    2015-12-01

    Globally, 2.8 million people use solid fuels for meal preparation. As regions in which solid fuel cooking is prevalent become more industrialized, this number will decrease leading to commensurate changes in greenhouse gas, aerosol and aerosol precursor emissions from the residential sector. Here we explore the impacts of this shift from traditional solid fuel use to equivalent energy sources from modern power generation on climate change and exposure to ambient air pollution. We use sensitivities calculated with the GEOS-Chem adjoint model, which allows us to estimate the climate and health impacts due to changes in atmospheric composition from grid-scale shifts in energy usage. Various scenarios for alternative energy generation sources are considered. Climate impacts are reported as changes in global averaged surface temperature through the use of absolute regional temperature potentials and health impacts are reported as changes in premature deaths calculated using changes in population-weighted PM2.5 concentrations combined with integrated exposure response functions. Global model PM2.5 surface concentrations are downscaled to improve exposure estimates through application of remotely sensed aerosol optical depth measurements. Our assessment of the impacts of fuel switching allows for estimates of upper and lower bounds, for both climate and health impacts, at the global and national scale. Baseline calculations using these methods estimate impacts of approximately 0.22 K warming and 217,000 premature deaths caused by changes in ambient air quality due to present day cookstove emissions which represents the base case for these comparisons. Overall, the results of this study provide important information to both individual country's governments and non-governmental organizations that are targeting energy infrastructure improvements.

  17. A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts

    Science.gov (United States)

    Jayaram, B.; Liu, Y.; Beveridge, D. L.

    1998-07-01

    We present herein an appraisal on the performance of the generalized Born (GB) model in estimating the solvation energies of small molecules and pKa shifts of dicarboxylic acids. The quality of the solvation energy results obtained with the GB model was exceedingly good as already reported in the literature but the pKa shift estimates fell short of expectations. Analysis of the problem on a simple prototype system revealed that with the GB model, the estimates of the two components, viz. the shielding and the self-energy terms, to be somewhat in error. These errors compensate each other in the calculation of solvation energies but affect the intramolecular interaction energies and hence pK shifts differently. We examine here the feasibility of introducing modifications to the GB model for a simultaneous evaluation of both solvation and intramolecular interaction energies.

  18. Binding energy and optical properties of an off-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

    Energy Technology Data Exchange (ETDEWEB)

    Safarpour, Gh., E-mail: safarpour.ghasem@gmail.com [Young Researchers and Elite Club, Shiraz Branch, Islamic Azad University, Shiraz (Iran, Islamic Republic of); Marvdasht Branch, Islamic Azad University, Marvdasht (Iran, Islamic Republic of); Barati, M. [Department of Physics, Science and Research Branch, Islamic Azad University, Fars (Iran, Islamic Republic of); Zamani, A. [Young Researchers and Elite Club, Zarghan Branch, Islamic Azad University, Zarghan (Iran, Islamic Republic of); Niknam, E. [Marvdasht Branch, Islamic Azad University, Marvdasht (Iran, Islamic Republic of)

    2014-01-15

    The binding energy as well as the linear, third-order nonlinear and total optical absorption coefficient and refractive index changes of an off-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated. In this regard, the effective-mass approximation approach is considered and eigenvalues and corresponding eigenfunctions are calculated via the finite element method. The binding energy is plotted as a function of the dot size and impurity position along with optical properties as a function of photon energy. In this study two different directions have been considered for impurity position, along the nano-wire axis and perpendicular to it. It has been found that the binding energy, absorption coefficient and refractive index changes are impressively affected not only by the dot radius but also by the position of the impurity and its direction. Additionally, the optical saturation can be tuned by the direction of the impurity and incident optical intensity. -- Highlights: • We consider spherical quantum dot located at the center of a cylindrical nano-wire. • An off-center hydrogenic donor impurity is considered in the system. • Binding energy is affected by orientation of impurity and its distance from center. • Saturation depends on the orientation of impurity position. • By shifting impurity position, orientation and dot radius blue- and red-shifts appear.

  19. Binding energy and optical properties of an off-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

    International Nuclear Information System (INIS)

    The binding energy as well as the linear, third-order nonlinear and total optical absorption coefficient and refractive index changes of an off-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated. In this regard, the effective-mass approximation approach is considered and eigenvalues and corresponding eigenfunctions are calculated via the finite element method. The binding energy is plotted as a function of the dot size and impurity position along with optical properties as a function of photon energy. In this study two different directions have been considered for impurity position, along the nano-wire axis and perpendicular to it. It has been found that the binding energy, absorption coefficient and refractive index changes are impressively affected not only by the dot radius but also by the position of the impurity and its direction. Additionally, the optical saturation can be tuned by the direction of the impurity and incident optical intensity. -- Highlights: • We consider spherical quantum dot located at the center of a cylindrical nano-wire. • An off-center hydrogenic donor impurity is considered in the system. • Binding energy is affected by orientation of impurity and its distance from center. • Saturation depends on the orientation of impurity position. • By shifting impurity position, orientation and dot radius blue- and red-shifts appear

  20. Energy reduction potential from the shift to electric vehicles: The Flores island case study

    International Nuclear Information System (INIS)

    The increase of fossil fuel demand raises concerns on availability of resources for future energy demand and on potential environmental impacts. Electric vehicles (EVs) appear as one alternative to shift from fossil fuels to renewable energy resources. This research work analyzes the benefits of the introduction of EVs in a small energy system, the Flores island, Azores, in terms of primary energy and CO2 emissions. Four scenarios were designed considering different penetration rates of EVs (Low and High) and different time of recharging strategies (Fixed and Flexible). The high shares of RES in the electricity production system (60–62%) did not guarantee a significant use of RES for the recharging of EVs (10–40%), as the additional electricity required had to be produced mainly from the diesel generators. The flexible recharging strategies allowed doubling the share of RES in the recharging of the EVs when compared to fixed recharging, and consequently double the impact on the reduction of primary energy consumption and fossil fuels imports. While the reduction of primary energy ranged between 0.2% and 1.1%, for CO2 emissions there was a decrease between 0.3 and 1.7%, proving that EVs can help improve the sustainability of energy systems. - highlights: • High shares of RES in electricity do not guarantee a low energy use by EVs. • The introduction of EVs can help reduce CO2 emissions by 11% in 2030. • Flexible time of recharging strategies allows a 2.5 times higher share of RES

  1. Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.

    2014-01-01

    Roč. 197, DEC (2014), s. 64-71. ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

  2. Mitigating climate change: Decomposing the relative roles of energy conservation, technological change, and structural shift

    International Nuclear Information System (INIS)

    We decompose the contribution of five drivers of energy use and CO2 emissions reductions in achieving climate change goals over 2005–2100 for various climate policy scenarios. This study contributes to the decomposition literature in three ways. First, it disaggregates drivers of energy demand into technological progress and demand for energy services, represented in terms of useful energy, allowing us to estimate their contributions independently — an improvement over other economy-wide decomposition studies. Secondly, this approach reduces the ambiguity present in many previous measures of structural change. We delineate structural shifts into two separate measures: changes in fuel mix within a given resource or service pathway; and changes in mix among distinct energy resources or end-use services. Finally, this study applies decomposition methods to energy and emission trajectories from two mutually informing perspectives: (i) primary energy resources — crude oil, natural gas, coal, nuclear, and renewables; and (ii) end-uses of energy services — residential and commercial buildings, industry, and transportation. Our results show that technological improvements and energy conservation are important in meeting climate goals in the first half of the coming century; and that nuclear and renewable energy and CCS technology are crucial in meeting more stringent goals in the second half of the century. We examine the relative roles of the drivers in reducing CO2 emissions separately for developed and developing regions. Although the majority of energy and emission growth – and by extension the greatest opportunities for mitigation – will occur in developing countries, the decomposition shows that the relative roles of the five drivers are broadly consistent between these two regions. - Highlights: • We decompose the contribution of five drivers of energy use and CO2 emissions reductions in achieving climate change goals • We analyze differences across

  3. Ultrasensitive Characterization of Mechanical Oscillations and Plasmon Energy Shift in Gold Nanorods.

    Science.gov (United States)

    Soavi, Giancarlo; Tempra, Iacopo; Pantano, Maria F; Cattoni, Andrea; Collin, Stéphane; Biagioni, Paolo; Pugno, Nicola M; Cerullo, Giulio

    2016-02-23

    Mechanical vibrational resonances in metal nanoparticles are intensively studied because they provide insight into nanoscale elasticity and for their potential application to ultrasensitive mass detection. In this paper, we use broadband femtosecond pump-probe spectroscopy to study the longitudinal acoustic phonons of arrays of gold nanorods with different aspect ratios, fabricated by electron beam lithography with very high size uniformity. We follow in real time the impulsively excited extensional oscillations of the nanorods by measuring the transient shift of the localized surface plasmon band. Broadband and high-sensitivity detection of the time-dependent extinction spectra enables one to develop a model that quantitatively describes the periodic variation of the plasmon extinction coefficient starting from the steady-state spectrum with only one additional free parameter. This model allows us to retrieve the time-dependent elongation of the nanorods with an ultrahigh sensitivity and to measure oscillation amplitudes of just a few picometers and plasmon energy shifts on the order of 10(-2) meV. PMID:26767699

  4. Formation Mechanism and Binding Energy for Regular Tetrahedral Structure of Li4

    Institute of Scientific and Technical Information of China (English)

    GOU Qing-Quan; YANG Jian-Hui; LI Ping

    2006-01-01

    The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-29.8279 a.u. at R=14.50 a0. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Li4 is 0.029 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy pcr atom of 0.494 eV for Li3 and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R=14.50 a0 with a greater binding energy.

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

    International Nuclear Information System (INIS)

    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)

  6. 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)

  7. Methods for shifting the pattern of energy deposition with a MAPA

    International Nuclear Information System (INIS)

    In earlier work the authors observed local heating in bone when an amputated human leg was treated with a MAPA. For this reason we have experimentally compared several methods for controlling the pattern of energy deposition. These methods include radial displacement of the phantom relative to the MAPA, adjusting phase and magnitude of the currents in the dipole elements, and the use of dielectric spacers between the bolus and parts of the phantom. Cylindrical homogeneous muscle-phantoms have been used in these tests. Both theory and experiments show that greater displacement of the pattern can be obtained using phase-shifting than is possible with radial displacement of the phantom. Dielectric spacers act as a shield by decoupling the phantom from the MAPA. The dielectric spacers are simple to use and give results that are stable and easy to predict

  8. Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

    OpenAIRE

    Konstantin P. Katin; Shostachenko, Stanislav A.; Avkhadieva, Alina I.; Mikhail M. Maslov

    2015-01-01

    We report geometry, energy, and some electronic properties of [n,4]- and [n,5]prismanes (polyprismanes): a special type of carbon nanotubes constructed from dehydrogenated cycloalkane C4- and C5-rings, respectively. Binding energies, interatomic bonds, and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated using density functional approach and nonorthogonal tight-binding model for the systems up to thir...

  9. Implicit ligand theory: Rigorous binding free energies and thermodynamic expectations from molecular docking

    OpenAIRE

    Minh, David D. L.

    2012-01-01

    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...

  10. Stable isotope analysis of energy dynamics in aquatic ecosystems suggests trophic shifts following severe wildfire

    Science.gov (United States)

    Martens, A. M.; Silins, U.; Bladon, K. D.; Williams, C.; Wagner, M. J.; Luchkow, E.

    2015-12-01

    Wildfire alters landscapes and can have significant impacts on stream ecosystems. The 2003 Lost Creek wildfire was one of the most severe on Alberta's eastern rocky mountain slopes, resulting in elevated sediment production and nutrient (phosphorus, nitrogen, and carbon) export in impacted streams. These resulted in increased algal productivity and macroinvertebrate abundance and diversity, and as a result, fish in watersheds draining wildfire affected catchments were larger than those in the same age class from reference (unburned) watersheds. In the present investigation, stable isotope analysis of C and N was utilized to evaluate ecosystem energy dynamics and describe trophic relationships in those watersheds. Aquatic invertebrates from burned catchments showed enrichment in δ13C and δ15N relative to algae suggesting a reliance on algae (autochthony) as a primary source of energy. Invertebrates from unburned systems were depleted in δ13C relative to algae indicating reliance on allochthonous or terrestrial primary energy sources. Preliminary analysis of δ15N in macroinvertebrates showed slight enrichment in burned catchments suggesting a trophic shift. More comprehensive macroinvertebrate sampling and identification has been conducted; isotopic analysis will provide greater resolution of how specific families within feeding guilds have been affected by wildfire. This will provide more robust insights into how wildfires may impact stream ecology in mountain environments.

  11. Formation Mechanism and Binding Energy for Body-Centred Regular Octahedral Structure of Li7 Cluster

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The formation mechanism for the body-centred regular octahedral structure of Lh cluster is proposed. The curve of the total energy versus the separation R between the nucleus at tie centre and nuclei at the apexes for this structure of Lh has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-52.169 73 a.u. at R= 5.06a0. When R approaches infinity, the totai energy of seven lithium atoms has the value of -51.996 21 a.u. So the binding energy of Lh with respect to seven lithium atoms is 0.173 52 a.u. Therefore the binding energy per atom for hit is 0.024 79 a.u. or 0.674 eV, which is greater than the binding energy per atom of 0.453 eV for Lii, the binding energy per atom of 0.494 eV for Liz and the binding energy per atom of 0.632 eV for Li& calculated previously by us. This means that the Lh cluster may be formed stably in a body-centred regular octahedral structure with a greater binding energy.

  12. The Energy-Level Shifts of a Stationary Hydrogen Atom in Static External Gravitational Field with Schwarzschild Geometry

    CERN Document Server

    Zhao, Zhen-Hua; Li, Xi-Guo

    2007-01-01

    The first order perturbations of the energy levels of a stationary hydrogen atom in static external gravitational field, with Schwarzschild metric, are investigated. The energy shifts are calculated for the relativistic 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D and 4F levels. The results show that the energy-level shifts of the states with total angular momentum quantum number 1/2 are all zero, and the ratio of absolute energy shifts with total angular momentum quantum number 5/2 is 1:4:5. This feature can be used to help us to distinguish the gravitational effect from other effect.

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

    OpenAIRE

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

    2008-01-01

    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...

  14. Energy and climate policy in China's twelfth five-year plan: A paradigm shift

    International Nuclear Information System (INIS)

    The twelfth five-year plan (FYP) endorsed by the People's National Congress in March 2011 plays a crucial role in shaping China's development trajectory over the next decades , and especially for the fulfillment of the 40–45 carbon intensity reduction target by 2020. The plan will condition both the medium and long term perspectives of economic restructuring, rebalance between the inclusive economic growth and environmental objectives, which are compounded by multiple constraints faced by China such as aging population, natural resources depletion, energy supply security and environmental deterioration. This article investigates the major energy and climate targets and actions specified in the 12th FYP to gain insights into the nature and magnitude of challenges and difficulties with regard to the medium and long run economic and environmental policies. It points out that China should articulate sectoral policies with the global climate mitigation targets to avoid long term carbon lock-in. Based on an in-depth analysis of the objectives in the plan, it is argued that the implementation should include mainstreaming developments of appropriate instruments to support cost-effective energy efficiency improvements and carbon intensity reduction in the next five years. - Highlights: ► We investigate the major energy and climate targets and actions specified in the Chinese 12th FYP. ► It points out FYP's implications for energy policy and global climate stabilisation. ► Challenges and difficulties with regard to the medium and long run climate strategies. ► Shift from investment and export-led to consumption led sustainable and inclusive growth model.

  15. Black-body radiation shift of atomic energy-levels:The $ (Z \\alpha)^2\\alpha T^2/m $ correction

    OpenAIRE

    Zhou, Wanping; Mei, Xuesong; Lu, Jingjun; Qiao, Haoxue

    2016-01-01

    The next-to-leading order black-body radiation(BBR) shift to atomic energy-levels, namely $ (Z\\alpha)^2\\alpha T^2/m $ correction, was studied by using the nonrelativistic quantum electrodynamics(NRQED). We also estimate the one-loop contribution of quadrupole and the two-loop contributions of BBR-shift of the thermal(real) photon. These corrections have not been investigated before. The order of magnitude BBR-shift indicates the one-loop contribution of quadrupole is stronger than the previou...

  16. 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

    Gibbs free binding energies in molecular complexes and clusters based on gas phase FTIR spectroscopy. The acetonitrile-HCl molecular complex is identified via its redshifted H-Cl stretching vibrational mode. We determine the Gibbs free binding energy, ΔG°295 K, to between 4.8 and 7.9 kJ mol(-1) and......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 of the...

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

    DEFF Research Database (Denmark)

    Wagner, Hans-Peter; Langbein, Wolfgang; Hvam, Jørn Märcher; Bacher, G.; Kümmell, T.; Forchel, Alfred

    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 for...... well widths less than 8 nm. In the quantum wires an increase of 30% is found in the smallest quantum wire structures compared to the corresponding quantum well value. A simple analytical model taking into account the quantum confinement in these low-dimensional systems is used to explain the...... experimentally observed dependence of the biexciton binding energies....

  18. A climate-change policy induced shift from innovations in carbon-energy production to carbon-energy savings

    International Nuclear Information System (INIS)

    We develop an endogenous growth model with capital, labor and carbon-energy as production factors and three technology variables that measure accumulated innovations for carbon-energy production, carbon-energy savings, and neutral growth. All markets are complete and perfect, except for research, for which we assume that the marginal social benefits exceed the marginal private benefits by factor four. The model constants are calibrated so that the model reproduces the relevant global trends over the 1970-2000 period. The model contains a simple climate module, and is used to assess the impact of Induced Technological Change (ITC) for a policy that aims at a maximum level of atmospheric CO2 concentration (450 ppmv). ITC is shown to reduce the required carbon tax by more than a factor 2, and to reduce costs of such a policy by half. When we do not constrain aggregate R and D expenditures to benchmark levels, costs are further reduced. Numerical simulations show that knowledge accumulation shifts from energy production to energy saving technology. We discuss reasons for differences between our results and earlier results reported in the literature. (author)

  19. Exciton Binding Energy in Organic-Inorganic Tri-Halide Perovskites.

    Science.gov (United States)

    Askar, Abdelrahman M; Shankar, Karthik

    2016-06-01

    The recent dramatic increase in the power conversion efficiencies of organic-inorganic tri-halide perovskite solar cells has triggered intense research worldwide and created a paradigm shift in the photovoltaics field. It is crucial to develop a solid understanding of the photophysical processes underlying solar cell operation in order to both further improve the photovoltaic performance of perovskite solar cells as well as to exploit the broader optoelectronic applications of the tri-halide perovskites. In this short review, we summarize the main research findings about the binding energy of excitons in tri-halide perovskite materials and find that a value in the range of 2-22 meV at room temperature would be a safe estimate. Spontaneous free carrier generation is the dominant process taking place directly after photoexcitation in organic-inorganic tri-halide perovskites at room temperature, which eliminates the exciton diffusion bottleneck present in organic solar cells and constitutes a major contributing factor to the high photovoltaic performance of this material. PMID:27427650

  20. Tough Shift

    DEFF Research Database (Denmark)

    Brewer, Robert S.; Verdezoto, Nervo; Holst, Thomas;

    2015-01-01

    people to change their behavior at home. Leveraging prior research on encouraging reductions in residential energy use through game play, we introduce ShareBuddy: a casual mobile game intended to encourage players not only to reduce, but also to shift their electricity use. We conducted two field studies...... integrating real-world resource use into a game....

  1. Distributed energy resources management using plug-in hybrid electric vehicles as a fuel-shifting demand response resource

    International Nuclear Information System (INIS)

    Highlights: • Definition fuel shifting demand response programs applied to the electric vehicles. • Integration of the proposed fuel shifting in energy resource management algorithm. • Analysis of fuel shifting contribution to support the consumption increasing. • Analysis of fuel shifting contribution to support the electric vehicles growing. • Sensitivity analysis considering different electric vehicles penetration levels. - Abstract: In the smart grids context, distributed energy resources management plays an important role in the power systems’ operation. Battery electric vehicles and plug-in hybrid electric vehicles should be important resources in the future distribution networks operation. Therefore, it is important to develop adequate methodologies to schedule the electric vehicles’ charge and discharge processes, avoiding network congestions and providing ancillary services. This paper proposes the participation of plug-in hybrid electric vehicles in fuel shifting demand response programs. Two services are proposed, namely the fuel shifting and the fuel discharging. The fuel shifting program consists in replacing the electric energy by fossil fuels in plug-in hybrid electric vehicles daily trips, and the fuel discharge program consists in use of their internal combustion engine to generate electricity injecting into the network. These programs are included in an energy resources management algorithm which integrates the management of other resources. The paper presents a case study considering a 37-bus distribution network with 25 distributed generators, 1908 consumers, and 2430 plug-in vehicles. Two scenarios are tested, namely a scenario with high photovoltaic generation, and a scenario without photovoltaic generation. A sensitivity analyses is performed in order to evaluate when each energy resource is required

  2. EVA space suit proton and electron threshold energy measurements by XCT and range shifting

    Energy Technology Data Exchange (ETDEWEB)

    Moyers, M.F. [Department of Radiation Medicine, Loma Linda University, 11234 Anderson St., Loma Linda, California 92354 (United States)]. E-mail: MFMoyers@adelphia.net; Saganti, P.B. [Space Radiation Health Project, NASA-Johnson Space Center, 2101 NASA Road 1, Houston, Texas 77058 (United States); Department of Physics and NASA-Center for Applied Radiation Research, Prairie View A and M University, Prairie View, Texas 77446 (United States); Nelson, G.A. [Department of Radiation Medicine, Loma Linda University, 11234 Anderson St., Loma Linda, California 92354 (United States)

    2006-10-15

    Construction of the International Space Station (ISS) will require more than 1000 h of extravehicular activity (EVA). Outside of the ISS during EVA, astronauts and cosmonauts are likely to be exposed to a large fluence of electrons and protons. Development of radiation protection guidelines and mitigation of risks requires the determination of the minimum energy of electrons and protons that penetrate the astronaut EVA suits at various locations. Measurements of the water equivalent thickness of both United States (US) and Russian EVA suits were obtained by performing X-ray computed tomography (XCT) scans. Selected regions of interest of the suits were further evaluated using a 'differential range shift' technique. This technique involved measuring thickness ionization curves for 6 MeV electron and 155 MeV proton beams with ionization chambers using a constant source-to-detector distance. The thicknesses were obtained by stacking polystyrene slabs immediately upstream of the detector. The thicknesses of the 50% ionizations relative to the maximum ionizations were determined. The detectors were then placed within the suit and the stack thickness adjusted until the 50% ionization was re-established. The difference in thickness between the 50% thicknesses was then used with standard range tables to determine the threshold energy for penetration. This paper provides a detailed description of the experimental arrangement and the obtained results.

  3. EVA space suit proton and electron threshold energy measurements by XCT and range shifting

    International Nuclear Information System (INIS)

    Construction of the International Space Station (ISS) will require more than 1000 h of extravehicular activity (EVA). Outside of the ISS during EVA, astronauts and cosmonauts are likely to be exposed to a large fluence of electrons and protons. Development of radiation protection guidelines and mitigation of risks requires the determination of the minimum energy of electrons and protons that penetrate the astronaut EVA suits at various locations. Measurements of the water equivalent thickness of both United States (US) and Russian EVA suits were obtained by performing X-ray computed tomography (XCT) scans. Selected regions of interest of the suits were further evaluated using a 'differential range shift' technique. This technique involved measuring thickness ionization curves for 6 MeV electron and 155 MeV proton beams with ionization chambers using a constant source-to-detector distance. The thicknesses were obtained by stacking polystyrene slabs immediately upstream of the detector. The thicknesses of the 50% ionizations relative to the maximum ionizations were determined. The detectors were then placed within the suit and the stack thickness adjusted until the 50% ionization was re-established. The difference in thickness between the 50% thicknesses was then used with standard range tables to determine the threshold energy for penetration. This paper provides a detailed description of the experimental arrangement and the obtained results

  4. Public Opinion shifts to the favour of nuclear energy due to steam generator transport

    International Nuclear Information System (INIS)

    In late August and early September of 1999, nuclear energy topics occupied a central place in the Slovenian media because of the transport of two new steam generators to the Krsko nuclear power plant, and also due to the protest action of an Austrian Green peace group. Before these events, the public opinion in Slovenia was not in favour or nuclear energy ;and Green peace had a good reputation. In September it has lost much credibility because of their clumsy :action of protest, and in just one month this caused a shift of public opinion in Slovenia towards support of Slovenian's only nuclear power plant. The Green peace protest action occurred during the transport of the two new steam generators to Krsko. By replacement of the old steam generators the operation of the Krsko NPP will be extended until 2023. The transport envoy travelled during the first half of September '99 across a considerable part of Slovene territory, passing by the capital of Ljubljana. (authors)

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

    Science.gov (United States)

    He, Jiao; Acharyya, Kinsuk; Vidali, Gianfranco

    2016-07-01

    We measured the binding energy of N2, CO, O2, CH4, and CO2 on non-porous (compact) amorphous solid water (np-ASW), of N2 and CO on porous ASW, and of NH3 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 CO2 forms clusters on the np-ASW surface even at very low coverages. The binding energies of N2, CO, O2, and CH4 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 binding energy in the submonolayer regime, a fraction of all these ices remains for much longer and up to higher temperatures on the grain surface compared to the single value energies currently used in the astrochemical models.

  6. An encodable lanthanide binding tag with reduced size and flexibility for measuring residual dipolar couplings and pseudocontact shifts in large proteins.

    Science.gov (United States)

    Barb, Adam W; Subedi, Ganesh P

    2016-01-01

    Metal ions serve important roles in structural biology applications from long-range perturbations seen in magnetic resonance experiments to electron-dense signatures in X-ray crystallography data; however, the metal ion must be secured in a molecular framework to achieve the maximum benefit. Polypeptide-based lanthanide-binding tags (LBTs) represent one option that can be directly encoded within a recombinant protein expression construct. However, LBTs often exhibit significant mobility relative to the target molecule. Here we report the characterization of improved LBTs sequences for insertion into a protein loop. These LBTs were inserted to connect two parallel alpha helices of an immunoglobulin G (IgG)-binding Z domain platform. Variants A and B bound Tb(3+) with high affinity (0.70 and 0.13 μM, respectively) and displayed restricted LBT motion. Compared to the parent construct, the metal-bound A experienced a 2.5-fold reduction in tag motion as measured by magnetic field-induced residual dipolar couplings and was further studied in a 72.2 kDa complex with the human IgG1 fragment crystallizable (IgG1 Fc) glycoprotein. The appearance of both pseudo-contact shifts (-0.221 to 0.081 ppm) and residual dipolar couplings (-7.6 to 14.3 Hz) of IgG1 Fc resonances in the IgG1 Fc:(variant A:Tb(3+))2 complex indicated structural restriction of the LBT with respect to the Fc. These studies highlight the applicability of improved LBT sequences with reduced mobility to probe the structure of macromolecular systems. PMID:26728077

  7. An encodable lanthanide binding tag with reduced size and flexibility for measuring residual dipolar couplings and pseudocontact shifts in large proteins

    International Nuclear Information System (INIS)

    Metal ions serve important roles in structural biology applications from long-range perturbations seen in magnetic resonance experiments to electron-dense signatures in X-ray crystallography data; however, the metal ion must be secured in a molecular framework to achieve the maximum benefit. Polypeptide-based lanthanide-binding tags (LBTs) represent one option that can be directly encoded within a recombinant protein expression construct. However, LBTs often exhibit significant mobility relative to the target molecule. Here we report the characterization of improved LBTs sequences for insertion into a protein loop. These LBTs were inserted to connect two parallel alpha helices of an immunoglobulin G (IgG)-binding Z domain platform. Variants A and B bound Tb3+ with high affinity (0.70 and 0.13 μM, respectively) and displayed restricted LBT motion. Compared to the parent construct, the metal-bound A experienced a 2.5-fold reduction in tag motion as measured by magnetic field-induced residual dipolar couplings and was further studied in a 72.2 kDa complex with the human IgG1 fragment crystallizable (IgG1 Fc) glycoprotein. The appearance of both pseudo-contact shifts (−0.221 to 0.081 ppm) and residual dipolar couplings (−7.6 to 14.3 Hz) of IgG1 Fc resonances in the IgG1 Fc:(variant A:Tb3+)2 complex indicated structural restriction of the LBT with respect to the Fc. These studies highlight the applicability of improved LBT sequences with reduced mobility to probe the structure of macromolecular systems

  8. An encodable lanthanide binding tag with reduced size and flexibility for measuring residual dipolar couplings and pseudocontact shifts in large proteins

    Energy Technology Data Exchange (ETDEWEB)

    Barb, Adam W., E-mail: abarb@iastate.edu; Subedi, Ganesh P. [Iowa State University, Roy J. Carver Department of Biochemistry, Biophysics and Molecular Biology (United States)

    2016-01-15

    Metal ions serve important roles in structural biology applications from long-range perturbations seen in magnetic resonance experiments to electron-dense signatures in X-ray crystallography data; however, the metal ion must be secured in a molecular framework to achieve the maximum benefit. Polypeptide-based lanthanide-binding tags (LBTs) represent one option that can be directly encoded within a recombinant protein expression construct. However, LBTs often exhibit significant mobility relative to the target molecule. Here we report the characterization of improved LBTs sequences for insertion into a protein loop. These LBTs were inserted to connect two parallel alpha helices of an immunoglobulin G (IgG)-binding Z domain platform. Variants A and B bound Tb{sup 3+} with high affinity (0.70 and 0.13 μM, respectively) and displayed restricted LBT motion. Compared to the parent construct, the metal-bound A experienced a 2.5-fold reduction in tag motion as measured by magnetic field-induced residual dipolar couplings and was further studied in a 72.2 kDa complex with the human IgG1 fragment crystallizable (IgG1 Fc) glycoprotein. The appearance of both pseudo-contact shifts (−0.221 to 0.081 ppm) and residual dipolar couplings (−7.6 to 14.3 Hz) of IgG1 Fc resonances in the IgG1 Fc:(variant A:Tb{sup 3+}){sub 2} complex indicated structural restriction of the LBT with respect to the Fc. These studies highlight the applicability of improved LBT sequences with reduced mobility to probe the structure of macromolecular systems.

  9. Formation Mechanism and Binding Energy for Body-Centred Regular Tetrahedral Structure of Li5

    Institute of Scientific and Technical Information of China (English)

    LI Ping; YANG Jian-Hui; GOU Qing-Quan

    2006-01-01

    The formation mechanism for the body-centred regular tetrahedral structure of Li5 cluster is proposed.The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li5 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics(MACQM). The result shows that the curve has a minimal energy of-37.2562 a.u. at R = 14.5a0. When R approaches infinity the total energy of five lithium atoms has the value of-37.1401 a.u. So the binding energy of Li5 with respect to five lithium atoms is the difference of 0.1161 a.u. for the above two energy values. Therefore the binding energy per atom for Li5 is 0.023 22 a.u., or 0.632 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated previously by us. This means that the Li5 cluster may be formed stably in a body-centred regular tetrahedral structure with a greater binding energy.

  10. Pressure-Induced Shifts of Energy Spectra of α-Al2O3:Mn4+

    Institute of Scientific and Technical Information of China (English)

    MA Dong-Ping,; CHEN Ju-Rong; MA Ning

    2002-01-01

    By making use of the diagonalization of the complete d3 energy matrix in a trigonally distorted cubic-field and the theory of pressure-induced shifts (PS) of energy spectra, the whole energy spectrum of α-Al2 O3 :Mn4+ and PS of levels have been calculated. All the calculated results are in excellent agreement with the experimental data. The comparison between the results ofα-AlO3:Mn4+ and ruby has been made. It is found that on one hand, R1-line and R2line PS of α-Al2O3:Mn4+ and ruby are linear in pressure over 0 ~ 100 kbar, and their values of the principal parameter for PS are very close to each other. On the other hand, the sensitivities of R1-line and R2-line PS of α-Al2O3:Mn4+are higher than those of ruby respectively, which comes mainly from the difference between the values of parameters at normal pressure of two crystals; moreover, the expansion ofd-electron wavefunctions of α-Al2 O3 :Mn4+ with compression is slightly larger than the one of ruby, and the effective charge experienced by d-electrons of α-Al2O3:Mn4+ decreases with compression more rapidly than the one of ruby. In the final analysis, all these can be explained in terms of the facts that the two crystals are doped α-Al2O3 with two isoelectronic ions; the strengths of the crystal field and covalency of α-Al2O3 :Mn4+ are larger than those of ruby respectively, due to the charge of Mn4+ to be larger than that of Cr3+.

  11. Prediction of SAMPL3 Host-Guest Affinities with the Binding Energy Distribution Analysis Method (BEDAM)

    OpenAIRE

    Gallicchio, Emilio; Ronald M Levy

    2012-01-01

    BEDAM calculations are described to predict the free energies of binding of a series of anaesthetic drugs to a recently characterized acyclic cucurbituril host. The modeling predictions, conducted as part of the SAMPL3 host-guest affinity blind challenge, are generally in good quantitative agreement with the experimental measurements. The correlation coefficient between computed and measured binding free energies is 70% with high statistical significance. Multiple conformational stereoisomers...

  12. Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model

    OpenAIRE

    Muddana, Hari S.; Gilson, Michael K.

    2012-01-01

    The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy functi...

  13. Effect of a high intensity laser beam on impurity binding energy in a nanocone

    Science.gov (United States)

    Paredes, H.; Beltrán Ríos, C. L.; Gutíerrez, W.

    2016-02-01

    This paper presents theoretical results of a study that analyzed the effect of a high- frequency laser in the ground state binding energy of a hydrogenic donnor impurity. For these results, the trigonometric sweep method and framework of the effective mass approximation is applied. The results showed that the binding energy changes depending on the laser intensity and the impurity position across of the nanocone axis. The results agree with previous results obtained in similar systems.

  14. Smart grids: A paradigm shift on energy generation and distribution with the emergence of a new energy management business model

    Science.gov (United States)

    Cardenas, Jesus Alvaro

    An energy and environmental crisis will emerge throughout the world if we continue with our current practices of generation and distribution of electricity. A possible solution to this problem is based on the Smart grid concept, which is heavily influenced by Information and Communication Technology (ICT). Although the electricity industry is mostly regulated, there are global models used as roadmaps for Smart Grids' implementation focusing on technologies and the basic generation-distribution-transmission model. This project aims to further enhance a business model for a future global deployment. It takes into consideration the many factors interacting in this energy provision process, based on the diffusion of technologies and literature surveys on the available documents in the Internet as well as peer-reviewed publications. Tariffs and regulations, distributed energy generation, integration of service providers, consumers becoming producers, self-healing devices, and many other elements are shifting this industry into a major change towards liberalization and deregulation of this sector, which has been heavily protected by the government due to the importance of electricity for consumers. We propose an Energy Management Business Model composed by four basic elements: Supply Chain, Information and Communication Technology (ICT), Stakeholders Response, and the resulting Green Efficient Energy (GEE). We support the developed model based on the literature survey, we support it with the diffusion analysis of these elements, and support the overall model with two surveys: one for peers and professionals, and other for experts in the field, based on the Smart Grid Carnegie Melon Maturity Model (CMU SEI SGMM). The contribution of this model is a simple path to follow for entities that want to achieve environmental friendly energy with the involvement of technology and all stakeholders.

  15. Legislative fractionalization and partisan shifts to the left increase the volatility of public energy R and D expenditures

    International Nuclear Information System (INIS)

    This article shows that legislative fractionalization and leftward (but not rightward) partisan shifts increase the volatility of public R and D expenditures in new energy technologies. We develop a highly accurate estimator for public energy R and D expenditures, and examine deviations from the estimated values using data for member states of the International Energy Agency, 1981–2007. Given that unpredictable fluctuation in public spending on new energy technology reduces the positive effect of such spending on innovation, our empirical analyses imply that countries with fractionalized legislatures can improve the performance of their energy technology programs by enacting institutional mechanisms that reduce the volatility of public spending. Similarly, the results indicate that left-wing and right-wing governments can improve the performance of public technology programs through agreements that distribute gains in such a fashion that partisan shifts do not cause spending cuts. Contravening the conventional wisdom, we also find that public energy R and D is unusually stable in the United States. - Highlights: ► Legislative fractionalization increases the volatility of public energy R and D. ► Partisan shifts to the left increase the volatility of public energy R and D. ► The article develops a method for estimating the volatility of energy policy.

  16. Isotope shifts in electronic energy levels of 238U and 235U

    International Nuclear Information System (INIS)

    A simple method for measurement of isotope shifts of atomic uranium is described. Three dye lasers are tuned to the transition wavelengths by monitoring the fluorescence from the uranium atoms. Interference rings are formed by passing a dye laser beam through a Fabry-Perot interferometer and are displayed on a CCTV monitor. The radii of the rings are used to compute the isotope shifts. The values of 17 isotope shifts ewrw measured; 12 of the values are presented for the first time

  17. Shift of absorption energy during thin dye film growth: interpretation by geometric models of the growth morphology

    International Nuclear Information System (INIS)

    We measure absorption spectra of two different perylene molecules in thin films with thicknesses varied between 1 and 30 nm physical vapor deposited on glass substrates. Atomic force microscopy (reveals the formation of crystallized needles for N, N'-dimethyl perylene tetracarboxylic acid diimide and amorphous round-shaped islands for 1,6,7,12-tetrachloro-N,N'-dimethyl perylene tetracarboxylic. For both molecules, a spectral shift of the lowest energy transition to lower energies was observed with increasing film thickness. Common models taking electric fields, electronic coupling or exciton confinement into account cannot completely describe the observed spectral shift. Here we show that the experimental values can be fitted with an advanced layering model based on the energetic difference between bulk and interface/surface materials. In contrast to the known simple d−1 model, which describes the energetic shift for the special case of a layer-by-layer growth, we extend this idea to other film morphologies. - Highlights: • Description of energetic shift of transition energy of organic thin films. • Relation of differences in shift with film morphologies. • Theoretical explanation based on geometric considerations

  18. Shift of absorption energy during thin dye film growth: interpretation by geometric models of the growth morphology

    Energy Technology Data Exchange (ETDEWEB)

    Trenkmann, Ines; Borczyskowski, Christian von; Graaf, Harald, E-mail: graaf@uni-bremen.de

    2014-12-31

    We measure absorption spectra of two different perylene molecules in thin films with thicknesses varied between 1 and 30 nm physical vapor deposited on glass substrates. Atomic force microscopy (reveals the formation of crystallized needles for N, N'-dimethyl perylene tetracarboxylic acid diimide and amorphous round-shaped islands for 1,6,7,12-tetrachloro-N,N'-dimethyl perylene tetracarboxylic. For both molecules, a spectral shift of the lowest energy transition to lower energies was observed with increasing film thickness. Common models taking electric fields, electronic coupling or exciton confinement into account cannot completely describe the observed spectral shift. Here we show that the experimental values can be fitted with an advanced layering model based on the energetic difference between bulk and interface/surface materials. In contrast to the known simple d{sup −1} model, which describes the energetic shift for the special case of a layer-by-layer growth, we extend this idea to other film morphologies. - Highlights: • Description of energetic shift of transition energy of organic thin films. • Relation of differences in shift with film morphologies. • Theoretical explanation based on geometric considerations.

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

    Directory of Open Access Journals (Sweden)

    Marharyta Petukh

    2016-04-01

    Full Text Available 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/.

  20. Formation Mechanism and Binding Energy for Regular Octahedral Structure of Li6 Cluster

    Institute of Scientific and Technical Information of China (English)

    ZHAO Yan-Ping; LI Ping; GOU Qing-Quan; LIU Wei-Na

    2008-01-01

    The formation mechanism for the regular octahedral structure of Li6cluster is proposed. The curve of the total energy versus the separation R between any two neighboring nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-44.736 89 a.u. At R=5.07α0. When R approaches infinity, the total energy of six lithium atoms has the value of-44.568 17 a.u. So the binding energy of Li6 with respect to six lithium atoms is 0.1687 a.u. Therefore, the binding energy per atom for Li6 is 0.028 12 a.u., or 0.7637 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 arid the binding energy per atom of 0.494 eV for Li3 calculated in our previous work. This means that the Li6 cluster may be formed in a regular octahedral structure with a greater binding energy.

  1. Interfacial energy level shifts in few-molecule clusters of the organic semiconductor PTCDA

    Science.gov (United States)

    Burke, Sarah; Cochrane, Katherine; Schiffrin, Agustin; Roussy, Tanya

    2014-03-01

    Detailed knowledge of the local electronic structure of organic semiconductors near interfaces is crucial for the understanding of a variety of electronic and optoelectronic applications of these emerging materials. However, organic molecules are highly sensitive to the local environment, which abruptly changes at an interface. Here, we present a study on the prototypical organic semiconductor PTCDA by scanning tunneling microscopy and spectroscopic mapping. Nanoscale clusters of varying size and geometry were probed on a bilayer NaCl film on Ag(111). The molecular states, while decoupled from the underlying metal surface, are relatively delocalized within these monolayer islands. Depending on the size of the cluster and arrangement of molecules within the cluster, edge molecules exhibit varying energy level shifts relative to the central molecules, both of which differ from the isolated molecule. For well ordered islands, this leads to a type-1 heterojunction, with a larger band gap at the edge of the cluster differing by as much as 0.5eV. In considering nanoscale structures within multicomponent device architectures, such internal heterostructures established by differences in the local environment are an important consideration, and could even be exploited.

  2. Clinical evaluation of the cerebral energy metabolism with 31P chemical shift imaging in neurosurgical disorders

    International Nuclear Information System (INIS)

    Cerebral energy metabolism was evaluated by means of 31P chemical shift imaging (CSI) using the 2.0 T whole-body MRIS system. 31P CSI was carried out by means of Spectroscopic Imaging by Dephasing Amplitude Changing method, four-dimensional CSI, and three-dimensional CSI. Twenty three patients with cerebral infarction and 21 patients with hypertensive intracerebral hemorrhage were examined. In cerebral infarction, an acute infarction was seen as a low-signal area in the PCr and ATP images and as a high-signal area in the Pi image. A subacute and chronic infarction was seen as a low-signal area in all the images -- 31P, PCr, ATP, Pi, PDE and PME. Intracellular acidosis was noticed within 2 days after onset. The intracellular pH became alkaline at the subacute and chronic stages of infarction. The chronological changes in the phosphorus metabolites were evaluated by means of these methods. In hypertensive intracerebral hemorrhage, hematoma and perifocal edema in the acute stage were seen as low-signal areas in the 31P, PCr, and ATP images, and as high-signal areas in the Pi image. In the chronic stage, a hematoma was seen as a low-signal area in all the images -- 31P, PCr, ATP and Pi. 31P CSI is thus a practical tool for studying phosphate metabolites clinically. Changes in the phosphorus metabolism relative to the anatomy of interest were detected by the use of these methods. (author)

  3. Modal shifts in short-haul passenger travel and the consequent energy impacts. [Intercity travel under 500 miles

    Energy Technology Data Exchange (ETDEWEB)

    1980-03-01

    A study was performed to evaluate the impacts of strategies to effect modal shifts in short-haul passenger travel (defined herein as intercity travel under 500 miles) from energy-intensive modes to those modes that are less energy-intensive. A series of individual strategies, ranging from incentives to the less energy-intensive modes (bus, rail) to penalties to the more energy-intensive modes (auto, air) was examined to determine energy saved and policy implications relative to strategy implementation. The most effective of the individual strategies were then combined in all permutations, and the analysis was repeated. As part of the analytical process, effects of factors other than energy (user cost and time, emissions, government subsidy, and travel fatailities) were examined in a benefit/cost analysis. Finally, energy savings, benefit/cost impacts, implementation considerations, and policy implications were evaluated to arrive at conclusions as to the effectiveness of the more-influential strategies and to the overall effectiveness of induced modal shifts. The principal conclusion of the study is that the maximum 1980 energy saving that might be realized by modal shifts, discounting the concurrent effects of demand suppression and improvement of mode efficiency, is approximately 83 x 10/sup 12/ Btu (46,500 bbl gasoline per day), 3.8% of the total projected 1980 energy consumption in the short-haul transportation sector and 0.23% of the total US petroleum use. It was also concluded that strategies to achieve these small savings by modal shifts would result in significant economic, social, and business disruptions.

  4. Sector-based political analysis of energy transition: Green shift in the forest policy regime in France

    International Nuclear Information System (INIS)

    This article examines energy transition political process from a sector-based approach, through the analysis of recent shift in the French forest policy regime. We demonstrate that, since 2007, energy transition policies have led to a harvesting turn within the French forest policy framework, meaning that priority is given to wood mobilisation, mainly for biomass uses. In addition, our findings suggest that the political authority wielded by the state over forest policy has shifted from forest administrative services to energy agencies and local authorities. Finally, we show that, although implementation of the harvesting turn is a cause of sectoral and inter-sectoral tensions, energy transition challenge also contributes to a process of (re)institutionalisation of mediation relationships among forestry stakeholders and wood-based industries representatives. The article concludes by arguing that sectors should retain relevant institutional frameworks for actors when choosing political arrangements required for implementing energy transition policy. - Highlights: • Implementing energy transition policy potentially challenges sector-based politics. • We propose a policy regime framework and socio-political investigations. • We analyse the political impact of energy transition policy on French forest sector. • Shifts occur in sectoral policy framework, authority, and mediation relationships

  5. Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

    Energy Technology Data Exchange (ETDEWEB)

    Inoyatov, A.Kh., E-mail: inoyatov@jinr.ru [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Institute of Applied Physics, National University, Tashkent, Republic of Uzbekistan (Uzbekistan); Perevoshchikov, L.L. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Kovalík, A. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Filosofov, D.V.; Yushkevich, Yu.V. [Laboratory of Nuclear Problems, JINR, Dubna, Moscow Region (Russian Federation); Ryšavý, M. [Nuclear Physics Institute of the ASCR, CZ-25068 Řež near Prague (Czech Republic); Lee, B.Q.; Kibédi, T.; Stuchbery, A.E. [Department of Nuclear Physics, RSPE, The Australian National University, Canberra, ACT 0200 (Australia); Zhdanov, V.S. [Nuclear Physics Institute, Almaty (Kazakhstan)

    2014-12-15

    Highlights: • The K, L{sub 1–3}, M{sub 1–3} electron binding energies in Kr in the Pt bulk determined. • The K, L{sub 1–3}, M{sub 1–3} electron binding energies in Kr in an evaporated Rb layer obtained. • The krypton K, L{sub 1–3}, M{sub 1} atomic level widths determined for the both host matrices. • The Kr KL{sub 2}L{sub 3}({sup 1}D{sub 2}) Auger transition energies measured for the both host matrices. • The KL{sub 2}L{sub 3}({sup 1}D{sub 2}) energy difference between Rb and Kr in the Pt host measured. • Dirac–Fock calculations of the Kr KLL Auger transitions performed. - Abstract: The low-energy electron spectra emitted in the radioactive decay of the {sup 83}Rb and {sup 83}Sr isotopes were measured with a combined electrostatic electron spectrometer. Radioactive sources used were prepared by ion implantation of {sup 83}Sr into a high purity polycrystalline platinum foil at 30 keV and by vacuum-evaporation deposition of {sup 83}Rb on the same type of foil. From the measured conversion electron spectra, the electron binding energies (referenced to the Fermi level) for the K, L{sub 1}, L{sub 2}, L{sub 3}, M{sub 1}, M{sub 2}, and M{sub 3} shell/subshells of krypton in the platinum host were determined to be 14316.4(12), 1914.3(9), 1720.3(9), 1667.6(9), 281.5(9), 209.6(13), and 201.2(15) eV, respectively, and those for the evaporated layer were observed to be lower by 0.7(1) eV. For both host matrices, values of 2.3(2), 4.6(2), 1.7(2), 1.3(2), and 3.2(3) eV were obtained for the krypton K, L{sub 1}, L{sub 2}, L{sub 3}, and M{sub 1} natural atomic level widths, respectively. The absolute energies of 10838.5(9) and 10839.5(10) eV were measured for the KL{sub 2}L{sub 3}({sup 1}D{sub 2}) Auger transition in krypton implanted in Pt and generated in the evaporated rubidium layer, respectively. A value of 601.0(8) eV was measured for the energy difference of the KL{sub 2}L{sub 3}({sup 1}D{sub 2}) transitions in Rb and Kr in the Pt host

  6. Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles.

    Science.gov (United States)

    Sayyed-Ahmad, Abdallah; Khandelia, Himanshu; Kaznessis, Yiannis N

    2009-09-01

    We present relative binding free energy calculations for six antimicrobial peptide-micelle systems, three peptides interacting with two types of micelles. The peptides are the scorpion derived antimicrobial peptide (AMP), IsCT and two of its analogues. The micelles are dodecylphosphatidylcholine (DPC) and sodium dodecylsulphate (SDS) micelles. The interfacial electrostatic properties of DPC and SDS micelles are assumed to be similar to those of zwitterionic mammalian and anionic bacterial membrane interfaces, respectively. We test the hypothesis that the binding strength between peptides and the anionic micelle SDS can provide information on peptide antimicrobial activity, since it is widely accepted that AMPs function by binding to and disrupting the predominantly anionic lipid bilayer of the bacterial cytoplasmic membrane. We also test the hypothesis that the binding strength between peptides and the zwitterionic micelle DPC can provide information on peptide haemolytic activities, since it is accepted that they also bind to and disrupt the zwitterionic membrane of mammalian cells. Equilibrium structures of the peptides, micelles and peptide-micelle complexes are obtained from more than 300 ns of molecular dynamics simulations. A thermodynamic cycle is introduced to compute the binding free energy from electrostatic, non-electrostatic and entropic contributions. We find relative binding free energy strengths between peptides and SDS to correlate with the experimentally measured rankings for peptide antimicrobial activities, and relative free energy binding strengths between peptides and DPC to correlate with the observed rankings for peptide haemolytic toxicities. These findings point to the importance of peptide-membrane binding strength for antimicrobial activity and haemolytic activity. PMID:21113423

  7. Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The formation mechanism for the equilateral triangle structure of Li3 cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou's Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of-22.338 60 a.u at R = 5.82 a0. The total energy of Li3 when R approaches ∞ has the value of-22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Li3. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Li3 is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82a0 stably with a stronger binding from the symmetrical interaction among the three lithium atoms.

  8. Vacuum Referred Binding Energy of the Single 3d, 4d, or 5d Electron in Transition Metal and Lanthanide Impurities in Compounds

    OpenAIRE

    Rogers, E.G.; Dorenbos, P.

    2014-01-01

    The vacuum referred binding energy (VRBE) of the single electron in the lowest energy 3d level of Sc2 +, V4 +, Cr5 +, the lowest 4d level of Y2 +, Zr3 +, Nb4 +, Mo5 + and the lowest 5d level of Ta4 +, and W5 + in various compounds are determined by means of the chemical shift model. They will be compared with the VRBE in the already established lowest 3d level of Ti3 + and the lowest 5d level of Eu2 + and Ce3 +. Clear trends with changing charge of the transition metal (TM) cation and with ch...

  9. Theoretical prediction of the binding free energy for mutants of replication protein A.

    Science.gov (United States)

    Carra, Claudio; Saha, Janapriya; Cucinotta, Francis A

    2012-07-01

    The replication protein A (RPA) is a heterotrimeric (70, 32, and 14 kDa subunits), single stranded DNA (ssDNA) binding protein required for pivotal functions in the cell metabolism, such as chromosomal replication, prevention of hairpin formation, DNA repair and recombination, and signaling after DNA damage. Studies based on deletions and mutations have identified the high affinity ssDNA binding domains in the 70 kDa subunit of RPA, regions A and B. Individually, the domain A and B have a low affinity for ssDNA, while tandems composed of AA, AB, BB, and BA sequences bind the ssDNA with moderate to high affinity. Single and double point mutations on polar residues in the binding domains leads to a reduction in affinity of RPA for ssDNA, in particular when two hydrophilic residues are involved. In view of these results, we performed a study based on molecular dynamics simulation aimed to reproduce the experimental change in binding free energy, ΔΔG, of RPA70 mutants to further elucidate the nature of the protein-ssDNA interaction. The MM-PB(GB)SA methods implemented in Amber10 and the code FoldX were used to estimate the binding free energy. The theoretical and experimental ΔΔG values correlate better when the results are obtained by MM-PBSA calculated on individual trajectories for each mutant. In these conditions, the correlation coefficient between experimental and theoretical ΔΔG reaches a value of 0.95 despite the overestimation of the energy change by one order of magnitude. The decomposition of the MM-GBSA energy per residue allows us to correlate the change of the affinity with the residue polarity and energy contribution to the binding. The method revealed reliable predictions of the change in the affinity in function of mutations, and can be used to identify new mutants with distinct binding properties. PMID:22160652

  10. The relativistic one-loop and two-loop black-body radiation shift of atomic energy-levels

    OpenAIRE

    Zhou, Wanping; Mei, Xuesong; Qiao, Haoxue

    2016-01-01

    The thermal relativistic one-loop and two-loop self-energy corrections of atomic energy-levels induced by the blackbody radiation(BBR) are studied. We estimated the magnitude of BBR-shift of this results in the hydrogen-like atom. The order of magnitude indicated the two loop correction of the real photon is feeble, but that thermal relativistic one-loop self-energy correction and the thermal two-loop self-energy corrections induced by real and virtual photon are abnormal high, which may exce...

  11. The relativistic one-loop and two-loop black-body radiation shift of atomic energy-levels

    CERN Document Server

    Zhou, Wanping; Qiao, Haoxue

    2016-01-01

    The thermal relativistic one-loop and two-loop self-energy corrections of atomic energy-levels induced by the blackbody radiation(BBR) are studied. We estimated the magnitude of BBR-shift of this results in the hydrogen-like atom. The order of magnitude indicated the two loop correction of the real photon is feeble, but that thermal relativistic one-loop self-energy correction and the thermal two-loop self-energy corrections induced by real and virtual photon are abnormal high, which may exceed the leading order correction of BBR in the hydrogen with high $Z$ or low $T$.

  12. 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...

  13. 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.

  14. Atomic Mass and NuclearBinding Energy for Uup-269(Ununpentium)

    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 Uup-269 (Ununpentium, atomic number Z = 115, mass number A = 269).

  15. Atomic Mass and NuclearBinding Energy for Uup-335(Ununpentium)

    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 Uup-335 (Ununpentium, atomic number Z = 115, mass number A = 335).

  16. Atomic Mass and NuclearBinding Energy for Uup-332(Ununpentium)

    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 Uup-332 (Ununpentium, atomic number Z = 115, mass number A = 332).

  17. Atomic Mass and NuclearBinding Energy for Uup-326(Ununpentium)

    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 Uup-326 (Ununpentium, atomic number Z = 115, mass number A = 326).

  18. Atomic Mass and NuclearBinding Energy for Uup-259(Ununpentium)

    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 Uup-259 (Ununpentium, atomic number Z = 115, mass number A = 259).

  19. Atomic Mass and NuclearBinding Energy for Uup-300(Ununpentium)

    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 Uup-300 (Ununpentium, atomic number Z = 115, mass number A = 300).

  20. Atomic Mass and NuclearBinding Energy for Uup-317(Ununpentium)

    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 Uup-317 (Ununpentium, atomic number Z = 115, mass number A = 317).

  1. Atomic Mass and NuclearBinding Energy for Uup-304(Ununpentium)

    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 Uup-304 (Ununpentium, atomic number Z = 115, mass number A = 304).

  2. Atomic Mass and NuclearBinding Energy for Uup-276(Ununpentium)

    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 Uup-276 (Ununpentium, atomic number Z = 115, mass number A = 276).

  3. Atomic Mass and NuclearBinding Energy for Uup-271(Ununpentium)

    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 Uup-271 (Ununpentium, atomic number Z = 115, mass number A = 271).

  4. Atomic Mass and NuclearBinding Energy for Uup-321(Ununpentium)

    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 Uup-321 (Ununpentium, atomic number Z = 115, mass number A = 321).

  5. Atomic Mass and NuclearBinding Energy for Uup-294(Ununpentium)

    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 Uup-294 (Ununpentium, atomic number Z = 115, mass number A = 294).

  6. Atomic Mass and NuclearBinding Energy for Uup-277(Ununpentium)

    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 Uup-277 (Ununpentium, atomic number Z = 115, mass number A = 277).

  7. Atomic Mass and NuclearBinding Energy for Uup-310(Ununpentium)

    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 Uup-310 (Ununpentium, atomic number Z = 115, mass number A = 310).

  8. Atomic Mass and NuclearBinding Energy for Uup-306(Ununpentium)

    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 Uup-306 (Ununpentium, atomic number Z = 115, mass number A = 306).

  9. Atomic Mass and NuclearBinding Energy for Uup-323(Ununpentium)

    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 Uup-323 (Ununpentium, atomic number Z = 115, mass number A = 323).

  10. Atomic Mass and NuclearBinding Energy for Uup-299(Ununpentium)

    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 Uup-299 (Ununpentium, atomic number Z = 115, mass number A = 299).

  11. Atomic Mass and NuclearBinding Energy for Uup-286(Ununpentium)

    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 Uup-286 (Ununpentium, atomic number Z = 115, mass number A = 286).

  12. Atomic Mass and NuclearBinding Energy for Uup-282(Ununpentium)

    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 Uup-282 (Ununpentium, atomic number Z = 115, mass number A = 282).

  13. Atomic Mass and NuclearBinding Energy for Uup-338(Ununpentium)

    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 Uup-338 (Ununpentium, atomic number Z = 115, mass number A = 338).

  14. Atomic Mass and NuclearBinding Energy for Uup-324(Ununpentium)

    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 Uup-324 (Ununpentium, atomic number Z = 115, mass number A = 324).

  15. Atomic Mass and NuclearBinding Energy for Uup-322(Ununpentium)

    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 Uup-322 (Ununpentium, atomic number Z = 115, mass number A = 322).

  16. Atomic Mass and NuclearBinding Energy for Uup-305(Ununpentium)

    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 Uup-305 (Ununpentium, atomic number Z = 115, mass number A = 305).

  17. Atomic Mass and NuclearBinding Energy for Uup-336(Ununpentium)

    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 Uup-336 (Ununpentium, atomic number Z = 115, mass number A = 336).

  18. Atomic Mass and NuclearBinding Energy for Uup-308(Ununpentium)

    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 Uup-308 (Ununpentium, atomic number Z = 115, mass number A = 308).

  19. Atomic Mass and NuclearBinding Energy for Uup-291(Ununpentium)

    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 Uup-291 (Ununpentium, atomic number Z = 115, mass number A = 291).

  20. Atomic Mass and NuclearBinding Energy for Uup-320(Ununpentium)

    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 Uup-320 (Ununpentium, atomic number Z = 115, mass number A = 320).

  1. Atomic Mass and NuclearBinding Energy for Uup-261(Ununpentium)

    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 Uup-261 (Ununpentium, atomic number Z = 115, mass number A = 261).

  2. Atomic Mass and NuclearBinding Energy for Uup-296(Ununpentium)

    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 Uup-296 (Ununpentium, atomic number Z = 115, mass number A = 296).

  3. Atomic Mass and NuclearBinding Energy for Uup-272(Ununpentium)

    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 Uup-272 (Ununpentium, atomic number Z = 115, mass number A = 272).

  4. Atomic Mass and NuclearBinding Energy for Uup-258(Ununpentium)

    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 Uup-258 (Ununpentium, atomic number Z = 115, mass number A = 258).

  5. Atomic Mass and NuclearBinding Energy for Uup-273(Ununpentium)

    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 Uup-273 (Ununpentium, atomic number Z = 115, mass number A = 273).

  6. Atomic Mass and NuclearBinding Energy for Uup-302(Ununpentium)

    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 Uup-302 (Ununpentium, atomic number Z = 115, mass number A = 302).

  7. Atomic Mass and NuclearBinding Energy for Uup-289(Ununpentium)

    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 Uup-289 (Ununpentium, atomic number Z = 115, mass number A = 289).

  8. Atomic Mass and NuclearBinding Energy for Uup-334(Ununpentium)

    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 Uup-334 (Ununpentium, atomic number Z = 115, mass number A = 334).

  9. Atomic Mass and NuclearBinding Energy for Uup-316(Ununpentium)

    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 Uup-316 (Ununpentium, atomic number Z = 115, mass number A = 316).

  10. Atomic Mass and NuclearBinding Energy for Uup-309(Ununpentium)

    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 Uup-309 (Ununpentium, atomic number Z = 115, mass number A = 309).

  11. Atomic Mass and NuclearBinding Energy for Uup-262(Ununpentium)

    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 Uup-262 (Ununpentium, atomic number Z = 115, mass number A = 262).

  12. Atomic Mass and NuclearBinding Energy for Uup-319(Ununpentium)

    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 Uup-319 (Ununpentium, atomic number Z = 115, mass number A = 319).

  13. Atomic Mass and NuclearBinding Energy for Uup-314(Ununpentium)

    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 Uup-314 (Ununpentium, atomic number Z = 115, mass number A = 314).

  14. Atomic Mass and NuclearBinding Energy for Uup-281(Ununpentium)

    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 Uup-281 (Ununpentium, atomic number Z = 115, mass number A = 281).

  15. Atomic Mass and NuclearBinding Energy for Uup-267(Ununpentium)

    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 Uup-267 (Ununpentium, atomic number Z = 115, mass number A = 267).

  16. Atomic Mass and NuclearBinding Energy for Uup-329(Ununpentium)

    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 Uup-329 (Ununpentium, atomic number Z = 115, mass number A = 329).

  17. Atomic Mass and NuclearBinding Energy for Uup-264(Ununpentium)

    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 Uup-264 (Ununpentium, atomic number Z = 115, mass number A = 264).

  18. Atomic Mass and NuclearBinding Energy for Uup-298(Ununpentium)

    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 Uup-298 (Ununpentium, atomic number Z = 115, mass number A = 298).

  19. Atomic Mass and NuclearBinding Energy for Uup-339(Ununpentium)

    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 Uup-339 (Ununpentium, atomic number Z = 115, mass number A = 339).

  20. Atomic Mass and NuclearBinding Energy for Uup-278(Ununpentium)

    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 Uup-278 (Ununpentium, atomic number Z = 115, mass number A = 278).

  1. Atomic Mass and NuclearBinding Energy for Uup-312(Ununpentium)

    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 Uup-312 (Ununpentium, atomic number Z = 115, mass number A = 312).

  2. Atomic Mass and NuclearBinding Energy for Uup-318(Ununpentium)

    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 Uup-318 (Ununpentium, atomic number Z = 115, mass number A = 318).

  3. Atomic Mass and NuclearBinding Energy for Uup-270(Ununpentium)

    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 Uup-270 (Ununpentium, atomic number Z = 115, mass number A = 270).

  4. Atomic Mass and NuclearBinding Energy for Uup-263(Ununpentium)

    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 Uup-263 (Ununpentium, atomic number Z = 115, mass number A = 263).

  5. Atomic Mass and NuclearBinding Energy for Uup-313(Ununpentium)

    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 Uup-313 (Ununpentium, atomic number Z = 115, mass number A = 313).

  6. Atomic Mass and NuclearBinding Energy for Uup-337(Ununpentium)

    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 Uup-337 (Ununpentium, atomic number Z = 115, mass number A = 337).

  7. Atomic Mass and NuclearBinding Energy for Uup-287(Ununpentium)

    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 Uup-287 (Ununpentium, atomic number Z = 115, mass number A = 287).

  8. Atomic Mass and NuclearBinding Energy for Uup-279(Ununpentium)

    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 Uup-279 (Ununpentium, atomic number Z = 115, mass number A = 279).

  9. Atomic Mass and NuclearBinding Energy for Uup-275(Ununpentium)

    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 Uup-275 (Ununpentium, atomic number Z = 115, mass number A = 275).

  10. Atomic Mass and NuclearBinding Energy for Uup-333(Ununpentium)

    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 Uup-333 (Ununpentium, atomic number Z = 115, mass number A = 333).

  11. Atomic Mass and NuclearBinding Energy for Uup-280(Ununpentium)

    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 Uup-280 (Ununpentium, atomic number Z = 115, mass number A = 280).

  12. Atomic Mass and NuclearBinding Energy for Uup-266(Ununpentium)

    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 Uup-266 (Ununpentium, atomic number Z = 115, mass number A = 266).

  13. Atomic Mass and NuclearBinding Energy for Uup-330(Ununpentium)

    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 Uup-330 (Ununpentium, atomic number Z = 115, mass number A = 330).

  14. Atomic Mass and NuclearBinding Energy for Uup-265(Ununpentium)

    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 Uup-265 (Ununpentium, atomic number Z = 115, mass number A = 265).

  15. Atomic Mass and NuclearBinding Energy for Uup-283(Ununpentium)

    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 Uup-283 (Ununpentium, atomic number Z = 115, mass number A = 283).

  16. Atomic Mass and NuclearBinding Energy for Uup-297(Ununpentium)

    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 Uup-297 (Ununpentium, atomic number Z = 115, mass number A = 297).

  17. Atomic Mass and NuclearBinding Energy for Uup-268(Ununpentium)

    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 Uup-268 (Ununpentium, atomic number Z = 115, mass number A = 268).

  18. Atomic Mass and NuclearBinding Energy for Uup-274(Ununpentium)

    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 Uup-274 (Ununpentium, atomic number Z = 115, mass number A = 274).

  19. Atomic Mass and NuclearBinding Energy for Uup-260(Ununpentium)

    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 Uup-260 (Ununpentium, atomic number Z = 115, mass number A = 260).

  20. Atomic Mass and NuclearBinding Energy for Uup-307(Ununpentium)

    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 Uup-307 (Ununpentium, atomic number Z = 115, mass number A = 307).

  1. Atomic Mass and NuclearBinding Energy for Uup-293(Ununpentium)

    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 Uup-293 (Ununpentium, atomic number Z = 115, mass number A = 293).

  2. Atomic Mass and NuclearBinding Energy for Uup-284(Ununpentium)

    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 Uup-284 (Ununpentium, atomic number Z = 115, mass number A = 284).

  3. Atomic Mass and NuclearBinding Energy for Uup-292(Ununpentium)

    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 Uup-292 (Ununpentium, atomic number Z = 115, mass number A = 292).

  4. Atomic Mass and NuclearBinding Energy for Uup-328(Ununpentium)

    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 Uup-328 (Ununpentium, atomic number Z = 115, mass number A = 328).

  5. Atomic Mass and NuclearBinding Energy for Uup-331(Ununpentium)

    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 Uup-331 (Ununpentium, atomic number Z = 115, mass number A = 331).

  6. Atomic Mass and NuclearBinding Energy for Uup-311(Ununpentium)

    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 Uup-311 (Ununpentium, atomic number Z = 115, mass number A = 311).

  7. Atomic Mass and NuclearBinding Energy for Uup-285(Ununpentium)

    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 Uup-285 (Ununpentium, atomic number Z = 115, mass number A = 285).

  8. Atomic Mass and NuclearBinding Energy for Uup-315(Ununpentium)

    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 Uup-315 (Ununpentium, atomic number Z = 115, mass number A = 315).

  9. Atomic Mass and NuclearBinding Energy for Uup-288(Ununpentium)

    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 Uup-288 (Ununpentium, atomic number Z = 115, mass number A = 288).

  10. Atomic Mass and NuclearBinding Energy for Uup-295(Ununpentium)

    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 Uup-295 (Ununpentium, atomic number Z = 115, mass number A = 295).

  11. Atomic Mass and NuclearBinding Energy for Uup-301(Ununpentium)

    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 Uup-301 (Ununpentium, atomic number Z = 115, mass number A = 301).

  12. Atomic Mass and NuclearBinding Energy for Uup-303(Ununpentium)

    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 Uup-303 (Ununpentium, atomic number Z = 115, mass number A = 303).

  13. Atomic Mass and NuclearBinding Energy for Uup-290(Ununpentium)

    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 Uup-290 (Ununpentium, atomic number Z = 115, mass number A = 290).

  14. Atomic Mass and NuclearBinding Energy for Uup-327(Ununpentium)

    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 Uup-327 (Ununpentium, atomic number Z = 115, mass number A = 327).

  15. Atomic Mass and NuclearBinding Energy for Uup-325(Ununpentium)

    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 Uup-325 (Ununpentium, atomic number Z = 115, mass number A = 325).

  16. Binding energy correction for atomic L-shell ionization by heavy charged particles

    International Nuclear Information System (INIS)

    During the process of inner shell ionization of atoms by low-velocity heavy charged particles the effective binding energy of the target electron is changed due to the presence of the incoming projectile. In the present work the binding energy corrections for the ionization of 2s and 2p sub-shells of the target atom have been calculated by employing approximate expressions for L-shell ionization based on a semi-classical approximation (SCA). The binding energy correction thus obtained has been incorporated in the classical binary encounter theory of ionization to calculate the L-shell ionization cross section of argon by the impact of low energy (50-200keV) protons. The results are compared with the available experimental data. (Auth.)

  17. Nuclear binding energies: global collective structures and local shell-model correlations

    International Nuclear Information System (INIS)

    In this contribution the global behaviour of nuclear binding energies, or alternatively two-neutron separation energies, are studied. Recent high-precision mass measurements show local deviations from an overall macroscopic behaviour, and it is shown how a consistent and simultaneously description of both can be given within the Interacting Boson Model. (orig.)

  18. Do Antarctic fish like it hot? What energy allocation can tell us about distribution shifts

    OpenAIRE

    Sandersfeld, Tina; Davison, William; Lamare, Miles D.; Richter, Claudio; Knust, Rainer

    2014-01-01

    Despite evidence for distribution shifts of single species and ecosystem changes as a reaction to global warming, little is known about the underlying processes. As a consequence of warming waters in the Southern Ocean, shifts in species distribution are expected with sub-Antarctic species migrating southward to high-Antarctic waters, while species from temperate regions might intrude sub-Antarctic areas. Species distribution and abundance are driven by reproduction and somatic growth, which ...

  19. Evaluating the energy and CO2 emissions impacts of shifts in residential water heating in the United States

    International Nuclear Information System (INIS)

    Water heating represented nearly 13% of 2010 residential energy consumption making it an important target for energy conservation efforts. The objective of this work is to identify spatially-resolved strategies for energy conservation, since little analysis has been done to identify how regional characteristics affect the energy consumed for water heating. We present a first-order thermodynamic analysis, utilizing ab initio calculations and regression methods, to quantify primary energy consumption and CO2 emissions with regional specificity by considering by considering local electricity mixes, heat rates, solar radiation profiles, heating degrees days, and water heating unit sales for 27 regions of the US. Results suggest that shifting from electric towards natural gas or solar water heating offered primary energy and CO2 emission reductions in most US regions, but these reductions varied considerably according to regional electricity mix and solar resources. We find that regions that would benefit most from technology transitions, are often least likely to switch due to limited economic incentives. Our results suggest that federal energy factor metrics, which ignore upstream losses in power generation, are insufficient in informing consumers about the energy performance of residential end use appliances. - Highlights: • US energy factor ratings for water heaters ignore upstream losses. • Switching from electric storage water heating reduces CO2 emissions in most US regions. • Regions with greatest potential for CO2 avoidance are least likely to shift technologies. • Benefits vary significantly according to climate and regional electricity fuel mix

  20. Poisson-Boltzmann Calculations of Nonspecific Salt Effects on Protein-Protein Binding Free Energies

    OpenAIRE

    Bertonati, Claudia; Honig, Barry; Alexov, Emil

    2007-01-01

    The salt dependence of the binding free energy of five protein-protein hetero-dimers and two homo-dimers/tetramers was calculated from numerical solutions to the Poisson-Boltzmann equation. Overall, the agreement with experimental values is very good. In all cases except one involving the highly charged lactoglobulin homo-dimer, increasing the salt concentration is found both experimentally and theoretically to decrease the binding affinity. To clarify the source of salt effects, the salt-dep...

  1. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Ca+

    International Nuclear Information System (INIS)

    A systematic study of Ca+ atomic properties is carried out using a high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=7. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole scalar polarizabilities for the 5s, 6s, 7s, 8s, 4pj, 5pj, 3dj, and 4dj states and tensor polarizabilities for the 4p3/2, 5p3/2, 3dj, and 4dj states in Ca+ are calculated. Methods are developed to accurately treat the contributions from highly excited states, resulting in significant (factor of 3) improvement in the accuracy of the 3d5/2 static polarizability value, 31.8(3)a03, in comparison with the previous calculation [Arora et al., Phys. Rev. A 76, 064501 (2007).]. The blackbody radiation shift of the 4s-3d5/2 clock transition in Ca+ is calculated to be 0.381(4) Hz at room temperature, T=300 K. Electric-quadrupole 4s-nd and electric-octupole 4s-nf matrix elements are calculated to obtain the ground-state multipole E2 and E3 static polarizabilities. Excitation energies of the ns, np, nd, nf, and ng states with n≤ 7 in are evaluated and compared with experiment. Recommended values are provided for the 7p1/2, 7p3/2, 8p1/2, and 8p3/2 removal energies for which experimental measurements are not available. The hyperfine constants A are determined for the low-lying levels up to n=7. The quadratic Stark effect on hyperfine structure levels of 43Ca+ ground state is investigated. These calculations provide recommended values critically evaluated for their accuracy for a number of Ca+ atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.

  2. 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. PMID:26212016

  3. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    Institute of Scientific and Technical Information of China (English)

    LIU Wei-Na; LI Ping; GOU Qing-Quan; ZHAO Yan-Ping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-96.951 39 a.u. at R = 5.46a0. When R approaches to infinity, the total energy of thirteen lithium atoms has the value of-96.564 38 a.u. So the binding energy of Li13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, 0.494 eV for Lia, 0.7878 eV for Li4, 0.632 eV for Lis, and 0.674 eV for Lit calculated by us previously. This means that the Li13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy.

  4. Concavity for nuclear binding energies, thermodynamical functions and density functionals

    OpenAIRE

    Barrett, B. R.; Giraud, B. G.; Jennings, B. K.; Toberg, N. P.

    2007-01-01

    Sequences of experimental ground-state energies for both odd and even $A$ are mapped onto concave patterns cured from convexities due to pairing and/or shell effects. The same patterns, completed by a list of excitation energies, give numerical estimates of the grand potential $\\Omega(\\beta,\\mu)$ for a mixture of nuclei at low or moderate temperatures $T=\\beta^{-1}$ and at many chemical potentials $\\mu.$ The average nucleon number $(\\beta,\\mu)$ then becomes a continuous variable, allowing ext...

  5. Deep layer-resolved core-level shifts in the beryllium surface

    DEFF Research Database (Denmark)

    Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

    1993-01-01

    Core-level energy shifts for the beryllium surface region are calculated by means of a Green’s function technique within the tight-binding linear muffin-tin orbitals method. Both initial- and final-state effects in the core-ionization process are fully accounted for. Anomalously large energy shifts...

  6. Odd-even staggering of binding energy for nuclei in the s d shell

    Science.gov (United States)

    Fu, G. J.; Cheng, Y. Y.; Jiang, H.; Zhao, Y. M.; Arima, A.

    2016-08-01

    In this paper we study odd-even staggering phenomena of binding energy in the framework of the nuclear shell model for nuclei in the s d shell. We decompose the USDB effective interaction into the monopole interaction and multipole (residual) interactions. We extract the empirical proton-neutron interaction, the Wigner energy, and the one-neutron separation energy using calculated binding energies. The monopole interaction, which represents the spherical mean field, provides contributions to the empirical proton-neutron interaction, the symmetry energy, and the Wigner energy. It does not induce odd-even staggering of the empirical proton-neutron interaction or the one-neutron separation energy. Isovector monopole and quadrupole pairing interactions and isoscalar spin-1 pairing interactions play a key role in reproducing an additional binding energy in both even-even and odd-odd nuclei. The Wigner energy coefficients are sensitive to residual two-body interactions. The nuclear shell structure has a strong influence on the evolution of the one-neutron separation energy, but not on empirical proton-neutron interactions. The so-called three-point formula is a good probe of the shell structure.

  7. 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. PMID:27517768

  8. 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.

  9. SH3 domain-peptide binding energy calculations based on structural ensemble and multiple peptide templates.

    Directory of Open Access Journals (Sweden)

    Seungpyo Hong

    Full Text Available SH3 domains mediate signal transduction by recognizing short peptides. Understanding of the driving forces in peptide recognitions will help us to predict the binding specificity of the domain-peptide recognition and to understand the molecular interaction networks of cells. However, accurate calculation of the binding energy is a tough challenge. In this study, we propose three ideas for improving our ability to predict the binding energy between SH3 domains and peptides: (1 utilizing the structural ensembles sampled from a molecular dynamics simulation trajectory, (2 utilizing multiple peptide templates, and (3 optimizing the sequence-structure mapping. We tested these three ideas on ten previously studied SH3 domains for which SPOT analysis data were available. The results indicate that calculating binding energy using the structural ensemble was most effective, clearly increasing the prediction accuracy, while the second and third ideas tended to give better binding energy predictions. We applied our method to the five SH3 targets in DREAM4 Challenge and selected the best performing method.

  10. Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors.

    Science.gov (United States)

    Ohno, Kazuki; Mitsui, Takashi; Tanida, Yoshiaki; Matsuura, Azuma; Fujitani, Hideaki; Niimi, Tatsuya; Orita, Masaya

    2011-02-01

    Recently, the massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed. The present study aimed to determine whether the MP-CAFEE method is useful for drug discovery research. In the drug discovery process, it is important for computational chemists to predict the binding affinity accurately without detailed structural information for protein/ligand complex. We investigated the absolute binding free energies for Poly (ADP-ribose) polymerase-1 (PARP-1)/inhibitor complexes, using the MP-CAFEE method. Although each docking model was used as an input structure, it was found that the absolute binding free energies calculated by MP-CAFEE are well consistent with the experimental ones. The accuracy of this method is much higher than that using molecular mechanics Poisson-Boltzmann/surface area (MM/PBSA). Although the simulation time is quite extensive, the reliable predictor of binding free energies would be a useful tool for drug discovery projects. PMID:20480380

  11. Binding energies and electron affinities of small silicon clusters (n=2--5)

    International Nuclear Information System (INIS)

    The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of Sin and Si-n (n=1--5) clusters. The G2 energies are used to derive accurate binding energies and electron affinities of these clusters. The calculated electron affinities of Si2--Si4 are in agreement to within 0.1 eV with results from recent photoelectron spectroscopic measurements

  12. Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations.

    OpenAIRE

    Sotriffer, C A; Flader, W; Cooper, A.; Rode, B M; Linthicum, D S; Liedl, K. R.; Varga, J M

    1999-01-01

    Antibody IgE Lb4 interacts favorably with a large number of different compounds. To improve the current understanding of the structural basis of this vast cross-reactivity, the binding of three dinitrophenyl (DNP) amino acids (DNP-alanine, DNP-glycine, and DNP-serine) is investigated in detail by means of docking and molecular dynamics free energy simulations. Experimental binding energies obtained by isothermal titration microcalorimetry are used to judge the results of the computational stu...

  13. 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.

  14. 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.

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

    International Nuclear Information System (INIS)

    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

  16. Improved ligand binding energies derived from molecular dynamics: replicate sampling enhances the search of conformational space.

    Science.gov (United States)

    Adler, Marc; Beroza, Paul

    2013-08-26

    Does a single molecular trajectory provide an adequate sample conformational space? Our calculations indicate that for Molecular Mechanics--Poisson-Boltzmann Surface Area (MM-PBSA) measurement of protein ligand binding, a single molecular dynamics trajectory does not provide a representative sampling of phase space. For a single trajectory, the binding energy obtained by averaging over a number of molecular dynamics frames in an equilibrated system will converge after an adequate simulation time. A separate trajectory with nearly identical starting coordinates (1% randomly perturbed by 0.001 Å), however, can lead to a significantly different calculated binding energy. Thus, even though the calculated energy converges for a single molecular dynamics run, the variation across separate runs implies that a single run inadequately samples the system. The divergence in the trajectories is reflected in the individual energy components, such as the van der Waals and the electrostatics terms. These results indicate that the trajectories sample different conformations that are not in rapid exchange. Extending the length of the dynamics simulation does not resolve the energy differences observed between different trajectories. By averaging over multiple simulations, each with a nearly equivalent starting structure, we find the standard deviation in the calculated binding energy to be ∼1.3 kcal/mol. The work presented here indicates that combining MM-PBSA with multiple samples of the initial starting coordinates will produce more precise and accurate estimates of protein/ligand affinity. PMID:23845109

  17. Variations in the structures and binding energies of binary complexes with HBO

    Science.gov (United States)

    Del Bene, Janet E.; Alkorta, Ibon; Sanchez-Sanz, Goar; Elguero, José

    2012-06-01

    Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to determine the structures and binding energies of binary complexes formed by HBO with a series of small molecules A. Three different types of structures have been identified, which depend on the nature of A. In one structure A:HBO, HBO acts as a weak proton donor. In the second HBO:A, HBO is a relatively strong base. The third type of complex A||HBO has HBO and A in an approximately parallel arrangement. The dipole moment of A influences both the type of complex formed and its binding energy.

  18. Binding energy of a bound polaron in a quantum well wire

    International Nuclear Information System (INIS)

    Theoretical study of the binding energies of an off-center donor hydrogenic impurity in a cylindrical quantum well wires semiconductor is presented. Calculations are performed in the framework of the effective mass approximation using the variational approach. We describe the effect of the quantum confinement by an infinitely deep potential well and we take into consideration the interaction between the charge carrier (electron and ion) and the optical phonons (confined longitudinal optical and surface optical). Our results show that the impunity binding energy depends strongly on the spatial confinement, the impurity position and the polaronic corrections. (author)

  19. Increased efficiencies on CdTe solar cells via luminescence down-shifting with excitation energy transfer between dyes

    OpenAIRE

    Danos, Lefteris; Parel, Thomas; Markvart, Tom; Barrioz, Vincent; Brooks, William; Irvine, Stuart

    2012-01-01

    The external quantum efficiencies of CdTe solar cells fabricated by the atmospheric pressure metal organic chemical vapour deposition (AP–MOCVD) method have been measured with one and two dye doped luminescence down-shifting (LDS) layers on top. Excitation energy transfer between the dyes is used to extend the absorption ability of the LDS layer to λ=350 nm and increase the external quantum efficiency (EQE) of the cells for wavelengths λ

  20. Isotope shift measurement of high-lying energy levels of U I

    International Nuclear Information System (INIS)

    In this work, isotope shift (IS) of high-lying levels of U I (238U-235U) are measured using two-colour three-photon photoionization processes in a RIMS setup consisting of an indigenously developed high resolution time-of-flight mass spectrometer (ToFMS) to reestablish this as an alternative and versatile technique with moderate precision

  1. Calculations of binding energies and masses of heavy quarkonia using renormalon cancellation

    CERN Document Server

    Contreras, C S; Gaete, P

    2003-01-01

    We use various methods of Borel integration to calculate the binding ground energies and masses of b-bbar and t-tbar quarkonia. The methods take into account the leading infrared renormalon structure of the hard+soft part of the binding energies E(s), and of the corresponding quark pole masses m_q, where the contributions of these singularities in M(s) = 2 m_q + E(s) cancel. Beforehand, we carry out the separation of the binding energy into its hard+soft and ultrasoft parts. The resummation formalisms are applied to expansions of m_q and E(s) in terms of quantities which do not involve renormalon ambiguity, such as MSbar quark mass, and alpha_s. The renormalization scales are different in calculations of m_q, E(s) and E(us). The MSbar mass of b quark is extracted, and the binding energies of t-tbar and the peak (resonance) energies for (t+tbar) production are obtained.

  2. Free-energy-based methods for binding profile determination in a congeneric series of CDK2 inhibitors.

    Science.gov (United States)

    Fidelak, Jérémy; Juraszek, Jarek; Branduardi, Davide; Bianciotto, Marc; Gervasio, Francesco Luigi

    2010-07-29

    Free-energy pathway methods show great promise in computing the mode of action and the free energy profile associated with the binding of small molecules with proteins, but are generally very computationally demanding. Here we apply a novel approach based on metadynamics and path collective variables. We show that this combination is able to find an optimal reaction coordinate and the free energy profile of binding with explicit solvent and full flexibility, while minimizing human intervention and computational costs. We apply it to predict the binding affinity of a congeneric series of 5 CDK2 inhibitors. The predicted binding free energy profiles are in accordance with experiment. PMID:20593892

  3. Energy shift and Casimir-Polder force for an atom out of thermal equilibrium near a dielectric substrate

    Science.gov (United States)

    Zhou, Wenting; Yu, Hongwei

    2014-09-01

    We study the energy shift and the Casimir-Polder force of an atom out of thermal equilibrium near the surface of a dielectric substrate. We first generalize, adopting the local source hypothesis, the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [J. Phys. (Paris) 43, 1617 (1982), 10.1051/jphys:0198200430110161700; J. Phys. (Paris) 45, 637 (1984), 10.1051/jphys:01984004504063700], which separates the contributions of thermal fluctuations and radiation reaction to the energy shift and allows a distinct treatment of atoms in the ground and excited states, to the case out of thermal equilibrium, and then we use the generalized formalism to calculate the energy shift and the Casimir-Polder force of an isotropically polarizable neutral atom. We identify the effects of the thermal fluctuations that originate from the substrate and the environment and discuss in detail how the Casimir-Polder force out of thermal equilibrium behaves in three different distance regions in both the low-temperature limit and the high-temperature limit for both the ground-state and excited-state atoms, with special attention devoted to the distinctive features as opposed to thermal equilibrium. In particular, we recover the distinctive behavior of the atom-wall force out of thermal equilibrium at large distances in the low-temperature limit recently found in a different theoretical framework, and furthermore we give a concrete region where this behavior holds.

  4. Estimating binding free energy of a putative growth factors EGF-VEGF complex - a computational bioanalytical study.

    Science.gov (United States)

    Lin, Meng-Han; Chang, C Allen; Fischer, Wolfgang B

    2016-08-01

    Epidermal growth factor (EGF) and homodimeric vascular endothelial growth factor (VEGF) bind to cell surface receptors. They are responsible for cell growth and angiogenesis, respectively. Docking of the individual proteins as monomeric units using ZDOCK 2.3.2 reveals a partial blocking of the receptor binding site of VEGF by EGF. The receptor binding site of EGF is not affected by VEGF. The calculated binding energy is found to be intermediate between the binding energies calculated for Alzheimer's Aß42 and the barnase/barstar complex. PMID:26338536

  5. Black-body radiation shift of atomic energy-levels:The $ (Z \\alpha)^2\\alpha T^2/m $ correction

    CERN Document Server

    Zhou, Wanping; Lu, Jingjun; Qiao, Haoxue

    2016-01-01

    The next-to-leading order black-body radiation(BBR) shift to atomic energy-levels, namely $ (Z\\alpha)^2\\alpha T^2/m $ correction, was studied by using the nonrelativistic quantum electrodynamics(NRQED) at first. This $T^{2}$-dependent correction has not been investigated before, and only contains the contribution of eletric-dipole of thermal photon. In order to study the contribution of multipolar. We estimate the two-loop contributions of BBR-shift by using quantum electrodynamics approach(QED), and find both one-loop and two-loop diagram contribute to the $ (Z\\alpha)^2\\alpha T^2/m $ correction. Integrating the results which are obtained by these two approaches, the $ (Z\\alpha)^2\\alpha T^2/m $ correction we derived is in principle applicable to multi-electron atoms and contains the contribution of multipolar. The order of magnitude BBR-shift indicates this next-to-leading order BBR-shift may be as significant as the leading order in the multi-electron atoms or cold ones.

  6. Elucidating the Energetics of Entropically Driven Protein–Ligand Association: Calculations of Absolute Binding Free Energy and Entropy

    Science.gov (United States)

    Deng, Nan-jie; Zhang, Peng; Cieplak, Piotr; Lai, Luhua

    2014-01-01

    The binding of proteins and ligands is generally associated with the loss of translational, rotational, and conformational entropy. In many cases, however, the net entropy change due to binding is positive. To develop a deeper understanding of the energetics of entropically driven protein–ligand binding, we calculated the absolute binding free energies and binding entropies for two HIV-1 protease inhibitors Nelfinavir and Amprenavir using the double-decoupling method with molecular dynamics simulations in explicit solvent. For both ligands, the calculated absolute binding free energies are in general agreement with experiments. The statistical error in the computed ΔG(bind) due to convergence problem is estimated to be ≥2 kcal/mol. The decomposition of free energies indicates that, although the binding of Nelfinavir is driven by nonpolar interaction, Amprenavir binding benefits from both nonpolar and electrostatic interactions. The calculated absolute binding entropies show that (1) Nelfinavir binding is driven by large entropy change and (2) the entropy of Amprenavir binding is much less favorable compared with that of Nelfinavir. Both results are consistent with experiments. To obtain qualitative insights into the entropic effects, we decomposed the absolute binding entropy into different contributions based on the temperature dependence of free energies along different legs of the thermodynamic pathway. The results suggest that the favorable entropic contribution to binding is dominated by the ligand desolvation entropy. The entropy gain due to solvent release from binding site appears to be more than offset by the reduction of rotational and vibrational entropies upon binding. PMID:21899337

  7. Elucidating the energetics of entropically driven protein-ligand association: calculations of absolute binding free energy and entropy.

    Science.gov (United States)

    Deng, Nan-jie; Zhang, Peng; Cieplak, Piotr; Lai, Luhua

    2011-10-20

    The binding of proteins and ligands is generally associated with the loss of translational, rotational, and conformational entropy. In many cases, however, the net entropy change due to binding is positive. To develop a deeper understanding of the energetics of entropically driven protein-ligand binding, we calculated the absolute binding free energies and binding entropies for two HIV-1 protease inhibitors Nelfinavir and Amprenavir using the double-decoupling method with molecular dynamics simulations in explicit solvent. For both ligands, the calculated absolute binding free energies are in general agreement with experiments. The statistical error in the computed ΔG(bind) due to convergence problem is estimated to be ≥2 kcal/mol. The decomposition of free energies indicates that, although the binding of Nelfinavir is driven by nonpolar interaction, Amprenavir binding benefits from both nonpolar and electrostatic interactions. The calculated absolute binding entropies show that (1) Nelfinavir binding is driven by large entropy change and (2) the entropy of Amprenavir binding is much less favorable compared with that of Nelfinavir. Both results are consistent with experiments. To obtain qualitative insights into the entropic effects, we decomposed the absolute binding entropy into different contributions based on the temperature dependence of free energies along different legs of the thermodynamic pathway. The results suggest that the favorable entropic contribution to binding is dominated by the ligand desolvation entropy. The entropy gain due to solvent release from binding site appears to be more than offset by the reduction of rotational and vibrational entropies upon binding. PMID:21899337

  8. Alignment of RNA molecules: Binding energy and statistical properties of random sequences

    Energy Technology Data Exchange (ETDEWEB)

    Valba, O. V., E-mail: valbaolga@gmail.com [Moscow Institute of Physics and Technology (State University) (Russian Federation); Nechaev, S. K., E-mail: sergei.nechaev@gmail.com [Universite Paris Sud, LPTMS (France); Tamm, M. V., E-mail: thumm.m@gmail.com [Moscow State University (Russian Federation)

    2012-02-15

    A new statistical approach to the problem of pairwise alignment of RNA sequences is proposed. The problem is analyzed for a pair of interacting polymers forming an RNA-like hierarchical cloverleaf structures. An alignment is characterized by the numbers of matches, mismatches, and gaps. A weight function is assigned to each alignment; this function is interpreted as a free energy taking into account both direct monomer-monomer interactions and a combinatorial contribution due to formation of various cloverleaf secondary structures. The binding free energy is determined for a pair of RNA molecules. Statistical properties are discussed, including fluctuations of the binding energy between a pair of RNA molecules and loop length distribution in a complex. Based on an analysis of the free energy per nucleotide pair complexes of random RNAs as a function of the number of nucleotide types c, a hypothesis is put forward about the exclusivity of the alphabet c = 4 used by nature.

  9. Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.

    Science.gov (United States)

    Anisimov, Victor M; Cavasotto, Claudio N

    2011-07-30

    The accurate and efficient calculation of binding free energies is essential in computational biophysics. We present a linear-scaling quantum mechanical (QM)-based end-point method termed MM/QM-COSMO to calculate binding free energies in biomolecular systems, with an improved description of entropic changes. Molecular dynamics trajectories are re-evaluated using a semiempirical Hamiltonian and a continuum solvent model; translational and rotational entropies are calculated using configurational integrals, and internal entropy is calculated using the harmonic oscillator approximation. As an application, we studied the binding of a series of phosphotyrosine tetrapeptides to the human Lck SH2 domain, a key component in intracellular signal transduction, modulation of which can have therapeutic relevance in the treatment of cancer, osteoporosis, and autoimmune diseases. Calculations with molecular mechanics Poisson-Boltzmann, and generalized Born surface area methods showed large discrepancies with experimental data stemming from the enthalpic component, in agreement with an earlier report. The empirical force field-based solvent interaction energy scoring function yielded improved results, with average unsigned error of 3.6 kcal/mol, and a better ligand ranking. The MM/QM-COSMO method exhibited the best agreement both for absolute (average unsigned error = 0.7 kcal/mol) and relative binding free energy calculations. These results show the feasibility and promise of a full QM-based end-point method with an adequate balance of accuracy and computational efficiency. PMID:21484840

  10. PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity.

    Science.gov (United States)

    Liu, Xiao; Liu, Jinfeng; Zhu, Tong; Zhang, Lujia; He, Xiao; Zhang, John Z H

    2016-05-23

    Improving the accuracy of scoring functions for estimating protein-ligand binding affinity is of significant interest as well as practical utility in drug discovery. In this work, PBSA_E, a new free energy estimator based on the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) descriptors, has been developed. This free energy estimator was optimized using high-quality experimental data from a training set consisting of 145 protein-ligand complexes. The method was validated on two separate test sets containing 121 and 130 complexes. Comparison of the binding affinities predicted using the present method with those obtained using three popular scoring functions, i.e., GlideXP, GlideSP, and SYBYL_F, demonstrated that the PBSA_E method is more accurate. This new energy estimator requires a MM/PBSA calculation of the protein-ligand binding energy for a single complex configuration, which is typically obtained by optimizing the crystal structure. The present study shows that PBSA_E has the potential to become a robust tool for more reliable estimation of protein-ligand binding affinity in structure-based drug design. PMID:27088302

  11. Constrained consumption shifting management in the distributed energy resources scheduling considering demand response

    International Nuclear Information System (INIS)

    Highlights: • Consumption reduction and/or shift to several periods before and after. • Optimization problem for scheduling of demand response and distributed generation. • Minimization of the Virtual Power Player operation (remuneration) costs. • Demand response can be efficient to meet distributed generation shortages. • Consumers benefit with the remuneration of the participation in demand response. - Abstract: Demand response concept has been gaining increasing importance while the success of several recent implementations makes this resource benefits unquestionable. This happens in a power systems operation environment that also considers an intensive use of distributed generation. However, more adequate approaches and models are needed in order to address the small size consumers and producers aggregation, while taking into account these resources goals. The present paper focuses on the demand response programs and distributed generation resources management by a Virtual Power Player that optimally aims to minimize its operation costs taking the consumption shifting constraints into account. The impact of the consumption shifting in the distributed generation resources schedule is also considered. The methodology is applied to three scenarios based on 218 consumers and 4 types of distributed generation, in a time frame of 96 periods

  12. Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin.

    Science.gov (United States)

    Koonammackal, Mathew Varghese; Nellipparambil, Unnikrishnan Viswambharan Nair; Sudarsanakumar, Chellappanpillai

    2011-11-01

    Curcumin is a natural phytochemical that exhibits a wide range of pharmacological properties, including antitumor and anticancer activities. The similarity in the shape of curcumin to DNA minor groove binding drugs is the motivation for exploring its binding affinity in the minor grooves of DNA sequences. Interactions of curcumin with DNA have not been extensively examined, while its pharmacological activities have been studied and documented in depth. Curcumin was docked with two DNA duplexes, d(GTATATAC)(2) and d(CGCGATATCGCG)(2), and molecular dynamics simulations of the complexes were performed in explicit solvent to determine the stability of the binding. In all systems, the curcumin is positioned in the minor groove in the A·T region, and was stably bound throughout the simulation, causing only minor modifications to the structural parameters of DNA. Water molecules were found to contribute to the stability of the binding of the ligand. Free energy analyses of the complexes were performed with MM-PBSA, and the binding affinities that were calculated are comparable to the values reported for other similar nucleic acid-ligand systems, indicating that curcumin is a suitable natural molecule for the development of minor groove binding drugs. PMID:21287216

  13. Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.

    Science.gov (United States)

    Wright, David W; Hall, Benjamin A; Kenway, Owain A; Jha, Shantenu; Coveney, Peter V

    2014-03-11

    The use of molecular simulation to estimate the strength of macromolecular binding free energies is becoming increasingly widespread, with goals ranging from lead optimization and enrichment in drug discovery to personalizing or stratifying treatment regimes. In order to realize the potential of such approaches to predict new results, not merely to explain previous experimental findings, it is necessary that the methods used are reliable and accurate, and that their limitations are thoroughly understood. However, the computational cost of atomistic simulation techniques such as molecular dynamics (MD) has meant that until recently little work has focused on validating and verifying the available free energy methodologies, with the consequence that many of the results published in the literature are not reproducible. Here, we present a detailed analysis of two of the most popular approximate methods for calculating binding free energies from molecular simulations, molecular mechanics Poisson-Boltzmann surface area (MMPBSA) and molecular mechanics generalized Born surface area (MMGBSA), applied to the nine FDA-approved HIV-1 protease inhibitors. Our results show that the values obtained from replica simulations of the same protease-drug complex, differing only in initially assigned atom velocities, can vary by as much as 10 kcal mol(-1), which is greater than the difference between the best and worst binding inhibitors under investigation. Despite this, analysis of ensembles of simulations producing 50 trajectories of 4 ns duration leads to well converged free energy estimates. For seven inhibitors, we find that with correctly converged normal mode estimates of the configurational entropy, we can correctly distinguish inhibitors in agreement with experimental data for both the MMPBSA and MMGBSA methods and thus have the ability to rank the efficacy of binding of this selection of drugs to the protease (no account is made for free energy penalties associated with

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

    OpenAIRE

    Marharyta Petukh; Luogeng Dai; Emil Alexov

    2016-01-01

    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,...

  15. Determination of the Exciton Binding Energy Using Photothermal and Photoluminescence Spectroscopy

    Science.gov (United States)

    Strzałkowski, K.; Zakrzewski, J.; Maliński, M.

    2013-04-01

    In this paper, experimental photoluminescence (PL) and piezoelectric photothermal (PPT) spectra of selected II-VI binary crystals are presented and analyzed. The quantitative analysis of the photothermal spectra was performed using a modified and extended Jackson-Amer model. The values of the bandgap energies of investigated semiconductors were computed from the PT amplitude and phase spectra. From the temperature dependence of the exciton emission so-called "excitonic energy gaps" have been determined. It follows from the theory that the exciton binding energy is the difference of these two values of energy gaps derived from PPT and PL spectroscopy.

  16. Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy

    Science.gov (United States)

    Duan, Li L.; Feng, Guo Q.; Zhang, Qing G.

    2016-01-01

    Molecular dynamics (MD) simulations lasting 500 ns were performed in explicit water to investigate the effect of polarization on the binding of ligands to human α-thrombin based on the standard nonpolarizable AMBER force field and the quantum-derived polarized protein-specific charge (PPC). The PPC includes the electronic polarization effect of the thrombin-ligand complex, which is absent in the standard force field. A detailed analysis and comparison of the results of the MD simulation with experimental data provided strong evidence that intra-protein, protein-ligand hydrogen bonds and the root-mean-square deviation of backbone atoms were significantly stabilized through electronic polarization. Specifically, two critical hydrogen bonds between thrombin and the ligand were broken at approximately 190 ns when AMBER force field was used and the number of intra-protein backbone hydrogen bonds was higher under PPC than under AMBER. The thrombin-ligand binding energy was computed using the molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) method, and the results were consistent with the experimental value obtained using PPC. Because hydrogen bonds were unstable, it was failed to predict the binding affinity under the AMBER force field. Furthermore, the results of the present study revealed that differences in the binding free energy between AMBER and PPC almost comes from the electrostatic interaction. Thus, this study provides evidence that protein polarization is critical to accurately describe protein-ligand binding. PMID:27507430

  17. Structure parameters and external electric field effects on exciton binding energies of CdTe/ZnTe quantum dots

    International Nuclear Information System (INIS)

    We study the effects of the structure parameters of self-assembled CdTe/ZnTe quantum dots (QDs) under an electric field on the exciton binding energies due to Coulomb interaction between electrons and holes with a finite-element method based on the linear elasticity theory of solids and the eight-band k ·p Hamiltonian. The exciton binding energy is shown to decrease with increasing base width of the QD, regardless of its height. We point out that the monotonic decrease in the exciton binding energy is due to the confinement of the electron and the hole wavefunctions inside the QD. The exciton binding energy is also found to decrease as the wetting layer thickness increases, which can be attributed to the dipole-like wavefunction of the hole. The fact that the electron and the hole energies decrease parabolically and the exciton binding energy decreases with increasing electric field due to the Stark effect is demonstrated.

  18. On the variation of Stark line shifts within a given spectrum in 1 case of irregular energy level structure

    International Nuclear Information System (INIS)

    The knowledge on regularities and systematic trends for Stark line shifts within a given spectrum as e.g. similarities among Stark line shifts within a multiplet, supermultiplet or transitions array and systematic trends within a spectral series, is useful for the interpolation of new data and the critical evaluation of experimental data. In this paper exceptions to the established regularities have been analyzed on the basis of critically selected experimental data as well as of results of semi-classical calculations. It has been demonstrated that the principal reason for the irregularities discussed is irregularities of energy level structure. An additional reason is the influence of the intercombination and forbidden perturbing transitions. (orig.)

  19. Development of computational methods for the prediction of protein structure, protein binding, and mutational effects using free energy calculations.

    OpenAIRE

    Becker, Caroline

    2014-01-01

    A molecular understanding of protein-protein or protein-ligand binding is of crucial importance for the design of proteins or ligands with defined binding characteristics. The comprehensive analysis of biomolecular binding and the coupled rational in silico design of protein-ligand interfaces requires both, accurate and computationally fast methods for the prediction of free energies. Accurate free energy methods usually involve atomistic molecular dynamics simulations that are computationall...

  20. Free Energy Simulations of a GTPase: GTP and GDP Binding to Archaeal Initiation Factor 2

    OpenAIRE

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

    2011-01-01

    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 ene...

  1. Energy harvesting and transient computing: a paradigm shift for embedded systems?

    OpenAIRE

    Merrett, Geoff V

    2016-01-01

    Embedded systems powered from time-varying energy harvesting sources traditionally operate using the principles of energy-neutral computing: over a certain period of time, the energy that they consume equals the energy that they harvest. This has the significant advantage of making the system ‘look like’ a battery-powered system, yet typically results in large, complex and expensive power conversion circuitry and introduces numerous challenges including fast and reliable cold-start. In recent...

  2. What role for microgeneration in a shift to a low carbon domestic energy sector in the UK?

    Energy Technology Data Exchange (ETDEWEB)

    Bergman, N.; Eyre, N. [Environmental Change Institute, School of Geography and Environment, University of Oxford, South Parks Road, Oxford, OX1 3QY (United Kingdom)

    2011-06-15

    Domestic energy use accounts for more than a quarter of CO2 emissions in the UK. Traditional approaches to energy reduction look at direct emissions savings, and recommend insulation and efficiency as more cost-effective than microgeneration. However, microgeneration has indirect, 'soft' benefits and could play a significant role in emissions reduction. Current uptake of microgeneration in the UK is low, with various barriers-economic, technical, cultural, behavioural and institutional-both to uptake and to maximising energy and emissions savings once installed. Subsidies and spreading information alone do not guarantee maximising uptake, and even if successful, this is not enough to maximise savings. The industry focuses on maximising sales, with no incentives to ensure best installations and use; householders do not have access to the best information, and user behaviour does not maximise energy and emission savings. This is related to a broader state of socio-technical 'lock-in' in domestic energy use; there's a lack of connection between personal behaviour and energy consumption, let alone global climate change. This suggests that a major cultural-behavioural shift is needed to reduce energy/emissions in the home. Transition theory and strategic niche management provide insights into possible systemic change and a suitable framework for future policies, such as supporting a variety of radically innovative niches, both technological and social. Microgeneration, properly employed, has the potential to play a part in such a transition by increasing awareness and energy literacy and empowering people to seriously engage in energy debates as producers, as well as consumers, of energy. This deeper understanding and heightened responsibility are crucial in a shift toward bottom-up emission-reducing behaviour change and better acceptance of top-down energy-saving policy measures, as part of a new domestic energy paradigm. The implications for

  3. Nuclear binding energies: Global collective structure and local shell-model correlations

    International Nuclear Information System (INIS)

    Nuclear binding energies and two-neutron separation energies are analysed starting from the liquid-drop model and the nuclear shell model in order to describe the global trends of the above observables. We subsequently concentrate on the Interacting Boson Model (IBM) and discuss a new method in order to provide a consistent description of both, ground-state and excited-state properties. We address the artefacts that appear when crossing mid-shell using the IBM formulation and perform detailed numerical calculations for nuclei situated in the 50-82 shell. We also concentrate on local deviations from the above global trends in binding energy and two-neutron separation energies that appear in the neutron-deficient Pb region. We address possible effects on the binding energy, caused by mixing of low-lying 0+ intruder states into the ground state, using configuration mixing in the IBM framework. We also study ground-state properties using a macroscopic-microscopic model. Detailed comparisons with recent experimental data in the Pb region are amply discussed

  4. Free energy calculations to estimate ligand-binding affinities in structure-based drug design.

    Science.gov (United States)

    Reddy, M Rami; Reddy, C Ravikumar; Rathore, R S; Erion, Mark D; Aparoy, P; Reddy, R Nageswara; Reddanna, P

    2014-01-01

    Post-genomic era has led to the discovery of several new targets posing challenges for structure-based drug design efforts to identify lead compounds. Multiple computational methodologies exist to predict the high ranking hit/lead compounds. Among them, free energy methods provide the most accurate estimate of predicted binding affinity. Pathway-based Free Energy Perturbation (FEP), Thermodynamic Integration (TI) and Slow Growth (SG) as well as less rigorous end-point methods such as Linear interaction energy (LIE), Molecular Mechanics-Poisson Boltzmann./Generalized Born Surface Area (MM-PBSA/GBSA) and λ-dynamics have been applied to a variety of biologically relevant problems. The recent advances in free energy methods and their applications including the prediction of protein-ligand binding affinity for some of the important drug targets have been elaborated. Results using a recently developed Quantum Mechanics (QM)/Molecular Mechanics (MM) based Free Energy Perturbation (FEP) method, which has the potential to provide a very accurate estimation of binding affinities to date has been discussed. A case study for the optimization of inhibitors for the fructose 1,6- bisphosphatase inhibitors has been described. PMID:23947646

  5. Mode shift strategies in intercity transportation and their effect on energy consumption

    Science.gov (United States)

    Sokolsky, S.

    1975-01-01

    Policies are examined which, if implemented, could lead to significant energy savings in intercity travel in the northeast corridor arena, without restricting the traveler's freedom of mode choice. The effects on arena energy consumption of introducing new, more energy-efficient aircraft are investigated; and several strategies unrelated to the implementation of new aircraft are introduced to yield reductions in overall intercity energy use. In both parts of this analysis, resulting changes in patronage (modal share) and energy use are demonstrated, leading to new insights into the effectiveness of different potential policies for achieving energy conservation. Some observations on induced demand trends that could be associated with certain strategies and the resultant potential effect on energy conservation are provided.

  6. Phase-shift analyses of pp scatting at high energies and strong energy-dependence of spin-orbit interaction

    International Nuclear Information System (INIS)

    A possible weak first-order phases transition of sub-nuclear medium at Tc = 100 - 150 MeV is indicated by means of the phase-shift analyses of pp scattering at PL = 1 - 12 GeV/c. A phenomenological model on the analogy of BCS-theory is proposed for a scenario of the phase transition. (author)

  7. Imaging G protein-coupled receptors while quantifying their ligand-binding free-energy landscape.

    Science.gov (United States)

    Alsteens, David; Pfreundschuh, Moritz; Zhang, Cheng; Spoerri, Patrizia M; Coughlin, Shaun R; Kobilka, Brian K; Müller, Daniel J

    2015-09-01

    Imaging native membrane receptors and testing how they interact with ligands is of fundamental interest in the life sciences but has proven remarkably difficult to accomplish. Here, we introduce an approach that uses force-distance curve-based atomic force microscopy to simultaneously image single native G protein-coupled receptors in membranes and quantify their dynamic binding strength to native and synthetic ligands. We measured kinetic and thermodynamic parameters for individual protease-activated receptor-1 (PAR1) molecules in the absence and presence of antagonists, and these measurements enabled us to describe PAR1's ligand-binding free-energy landscape with high accuracy. Our nanoscopic method opens an avenue to directly image and characterize ligand binding of native membrane receptors. PMID:26167642

  8. Chemical shift changes provide evidence for overlapping single-stranded DNA and XPA binding sites on the 70 kDa subunit of human replication protein A

    Energy Technology Data Exchange (ETDEWEB)

    Daughdrill, Gary W.; Buchko, Garry W.; Botuyan, Maria V.; Arrowsmith, Cheryl H.; Wold, Marc S.; Kennedy, Michael A.; Lowry, David F.

    2003-07-15

    Replication protein A (RPA) is a heterotrimeric single-stranded DNA (ssDNA) binding protein that can form a complex with the xeroderma pigmentosum group A protein (XPA). This complex can preferentially recognize UV damaged DNA over undamaged DNA and has been implicated in the stabilization of open complex formation during nucleotide excision repair. In this report, NMR spectroscopy was used to investigate the interaction between a fragment of the 70 kDa subunit of human RPA, residues 1-326 (hRPA701-326), and a fragment of the human XPA protein, residues 98-219 (XPA-MBD). Intensity changes were observed for amide resonances in the 1H-15N correlation spectrum of uniformly 15N-labeled hRPA701-326 after the addition of unlabeled XPA-MBD. The intensity changes observed were restricted to an ssDNA binding domain that is between residues 183 and 296 of the hRPA701-326 fragment. The hRPA701-326 residues with the largest resonance intensity reductions were mapped onto the structure of the ssDNA binding domain to identify the binding surface with XPA-MBD. The XPA-MBD binding surface showed significant overlap with an ssDNA binding surface that was previously identified using NMR spectroscopy and X-ray crystallography.

  9. A bibliometric analysis of recent energy efficiency literatures. An expanding and shifting focus

    Energy Technology Data Exchange (ETDEWEB)

    Du, Huibin; Wei, Linxue; Wang, Yangyang [College of Management and Economics, Tianjin University, 300072 Tianjin (China); Brown, M.A. [School of Public Policy, Georgia Institute of Technology, Atlanta, 30332, GA (United States); Shi, Zheng [Department of Industrial and Systems Engineering, Lehigh University, Bethlehem, 18015, PA (United States)

    2013-02-15

    To meet the energy requirements of sustainable economic growth, policymakers, analysts, and business leaders have increasingly turned to the role that energy efficiency might play. This has resulted in a growing energy efficiency literature, which is examined in this paper. Using bibliometric techniques, we analyze the database of Science Citation Index Expanded and Social Sciences Citation Index covering the 1991-2010 period. Of the 8,244 publications, 78.8 % were journal articles, and about 95.5 % were published in English. Based on the h-index, an evaluative indicator, the USA has produced the most influential set of publications on energy efficiency, followed by Canada, UK, Japan, and China. In contrast, China is second to the USA in the volume of its publications. Correspondingly, the University of California at Berkeley, Chinese Academy of Sciences, and Tsinghua University were the most productive research organizations. The three most common subjects examined in this body of research were 'energy and fuels', 'environmental sciences', and 'electrical and electronic engineering'. Energy Policy has been the most productive journal, and 'A water and heat management model for proton-exchange-membrane fuel-cells', has had the most citations (587 through May 2012). Based on an analysis of article titles and keywords, we conclude that the hotspots of energy efficiency research have been green communications, renewable energy, and energy sustainability; green communications, in particular, has developed rapidly as a focus of energy efficiency publications in recent years.

  10. (n,γ) Reactions in heavy nuclei: Manifestations of nuclear structure at excitation energies up to the neutron binding energy

    International Nuclear Information System (INIS)

    At present, information about the excitation of 40 nuclei from the mass region 114≤A≤200 and about their subsequent decays into given lowly lying levels of those nuclei has been obtained for excitation energies in the region extending up to the neutron binding energy. A comparison of the experimentally observed intensities of such two-photon cascades with the results of calculations based on the statistical theory of gamma decay reveals that, in order to predict the parameters of such processes to a precision comparable to that achievable in modern experiments, it is necessary to take into account the effect of the structure of excited nuclear states up to neutron binding energy

  11. Analytical formulas for carrier density and Fermi energy in semiconductors with a tight-binding band

    International Nuclear Information System (INIS)

    Analytical formulas for evaluating the relation of carrier density and Fermi energy for semiconductors with a tight-binding band have been proposed. The series expansions for a carrier density with fast convergency have been obtained by means of a Bessel function. A simple and analytical formula for Fermi energy has been derived with the help of the Gauss integration method. The results of the proposed formulas are in good agreement with accurate numerical solutions. The formulas have been successfully used in the calculation of carrier density and Fermi energy in a miniband superlattice system. Their accuracy is in the order of 10−5. (paper)

  12. Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes

    Science.gov (United States)

    Gu, Quanli; Tang, Zhen; Su, Peifeng; Wu, Wei; Yang, Zhijun; Trindle, Carl O.; Knee, Joseph L.

    2016-08-01

    The ionization potential (IP) of the aromatic alpha hydroxy carboxylic acid, 9-hydroxy-9-fluorene carboxylic acid (9HFCA), is shifted by complexation with hydrogen bonding ligands such as water and formic acid. Generalized Kohn-Sham energy decomposition analysis decomposes the intermolecular binding energies into a frozen energy term, polarization, correlation, and/or dispersion energy terms, as well as terms of geometric relaxation and zero point energy. We observe that in each dimer the attractive polarization always increases upon ionization, enhancing binding in the cation and shifting the IP toward the red. For 9HFCA—H2O, a substantial decrease of the repulsive frozen energy in cation further shifts the IP toward red. For 9HFCA—HCOOH, the increase of the frozen energy actually occurs in the cation and shifts the IP toward blue. Consistent with the experimental measurements, our analysis provides new, non-intuitive perspectives on multiple hydrogen bonds interactions in carboxylic acids and water complexes.

  13. Effects of the atomic environment on the electron binding energies in samarium

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Vénos, Drahoslav; Yushkevich, Y. V.; Perevoshchikov, L. L.; Zhdanov, V. S.

    2016-01-01

    Roč. 207, FEB (2016), s. 38-49. ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Sm-149 * atomic environment * electron ginding energy * intermediate-valence state * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

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

    International Nuclear Information System (INIS)

    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

  16. Phase-shift analyses of pp scatting at high energies and strong energy-dependence of spin-orbit interaction

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, Junichi [Venture Business Laboratory, Hiroshima Univ., Higashi-Hiroshima, Hiroshima (Japan); Harada, Kazuo; Matsuda, Masanori

    1999-08-01

    A possible weak first-order phases transition of sub-nuclear medium at T{sub c} = 100 - 150 MeV is indicated by means of the phase-shift analyses of pp scattering at P{sub L} = 1 - 12 GeV/c. A phenomenological model on the analogy of BCS-theory is proposed for a scenario of the phase transition. (author)

  17. 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

  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. PMID:27117350

  19. Binding energy of excitons formed from spatially separated electrons and holes in insulating quantum dots

    International Nuclear Information System (INIS)

    It is found that the binding energy of the ground state of an exciton formed from an electron and a hole spatially separated from each other (the hole is moving within a quantum dot, and the electron is localized above the spherical (quantum dot)–(insulating matrix) interface) in a nanosystem containing insulating Al2O3 quantum dots is substantially increased (by nearly two orders of magnitude) compared to the exciton binding energy in an Al2O3 single crystal. It is established that, in the band gap of an Al2O3 nanoparticle, a band of exciton states (formed from spatially separated electrons and holes) appears. It is shown that there exists the possibility of experimentally detecting the ground and excited exciton states in the band gap of Al2O3 nanoparticles at room temperature from the absorption spectrum of the nanosystem

  20. 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.

  1. X-Ray Photoelectron Spectroscopy and the Role of Relaxation Energy in Understanding Chemical Shifts

    Science.gov (United States)

    Ellison, Frank O.; White, Michael G.

    1976-01-01

    Discusses the measurement of electrons ejected from a system which is being irradiated with X-rays or ultraviolet photons, and a theoretical model for calculating core-electron ionization energies. (MLH)

  2. Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles

    OpenAIRE

    Sayyed-Ahmad, Abdallah; Khandelia, Himanshu; Kaznessis, Yiannis N.

    2009-01-01

    We present relative binding free energy calculations for six antimicrobial peptide–micelle systems, three peptides interacting with two types of micelles. The peptides are the scorpion derived antimicrobial peptide (AMP), IsCT and two of its analogues. The micelles are dodecylphosphatidylcholine (DPC) and sodium dodecylsulphate (SDS) micelles. The interfacial electrostatic properties of DPC and SDS micelles are assumed to be similar to those of zwitterionic mammalian and anionic bacterial mem...

  3. Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors

    OpenAIRE

    Wright, David W.; Hall, Benjamin A.; Kenway, Owain A.; Jha, Shantenu; Coveney*, Peter V

    2014-01-01

    The use of molecular simulation to estimate the strength of macromolecular binding free energies is becoming increasingly widespread, with goals ranging from lead optimization and enrichment in drug discovery to personalizing or stratifying treatment regimes. In order to realize the potential of such approaches to predict new results, not merely to explain previous experimental findings, it is necessary that the methods used are reliable and accurate, and that their limitations are thoroughly...

  4. Binding energy of finite nuclei in Jastrow-Factor-Cluster method with applications in helium

    International Nuclear Information System (INIS)

    A general expression for the binding energy of finite nuclei in the Jastrow-Factor-Cluster method is developed upto the three-body cluster term with centre of mass correction. It is applied in mass A = 3 and 4 with the standard Chakkalakal function and the average Pauli condition. Compared to the previous work of Afnan (1969) better saturation properties are obtained for two- and three-body truncation. Convergence is also better. (orig.)

  5. The Shifting Landscape of Ratepayer-Funded Energy Efficiency in the U.S.

    Energy Technology Data Exchange (ETDEWEB)

    Barbose, Galen L; Goldman, Charles; Schlegel, Jeff

    2009-07-13

    Over the last two decades, utility ratepayer funding for energy efficiency programs - and the associated energy savings - has seen both booms and busts. Currently, about 35 states implement ratepayer-funded energy efficiency programs, with a total U.S. budget of $3.1 billion in 2008, approximately 80% of which is concentrated in just ten states (CEE 2008).2 However, a proliferation of new state-level policies enacted over the past several years suggests that the next decade may see a dramatic and sustained increase in overall funding levels, and a fundamental re-drawing of the energy efficiency map. These new state energy efficiency policies reflect a variety of concerns, including the increasing cost and siting challenges of building new generation and transmission, fuel cost and supply risks, and the potential cost of future carbon regulations. Within the past three years, for example, eleven states have adopted energy efficiency portfolio (or resource) standards (EEPS or EERS) that establish specific long-term savings targets that utilities are obligated to meet, and at least three other states are currently considering the same. A growing number of states have recently established laws requiring utilities to acquire all available cost-effective energy efficiency. Regulators in several Western states have also recently revised integrated resource planning (IRP) and demand-side management (DSM) planning rules to require more robust analysis of the resource potential and benefits of energy efficiency, which has resulted in increased savings targets for their energy efficiency portfolios (Hopper et al. 2008). Finally, regulators and utilities in many states are beginning to look more closely at regulatory incentive mechanisms to better align utility financial interests with improvements in customer energy efficiency. We examined energy efficiency policies on the books or in the pipeline in all 50 states, along with recent IRPs and DSM plans, and developed low

  6. Relationships between ligand binding sites, protein architecture and correlated paths of energy and conformational fluctuations

    International Nuclear Information System (INIS)

    The statistical thermodynamics basis of energy and residue position fluctuations is explained for native proteins. The protein and its surroundings are treated as a canonical system with emphasis on the effects of energy exchange between the two. Fluctuations of the energy are related to fluctuations of residue positions, which in turn are related to the connectivity matrix of the protein, thus establishing a connection between energy fluctuation pathways and protein architecture. The model gives the locations of hotspots for ligand binding and identifies the pathways of energy conduction within the protein. Results are discussed in terms of two sets of models, the BPTI and 12 proteins that contain the PDZ domain. A possible use of the model for determining functionally similar domains in a diverse set of proteins is pointed out

  7. 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.

  8. Distributed energy resources management using plug-in hybrid electric vehicles as a fuel-shifting demand response resource

    DEFF Research Database (Denmark)

    Morais, Hugo; Sousa, Tiago; Soares, J.;

    2015-01-01

    In the smart grids context, distributed energy resources management plays an important role in the power systems' operation. Battery electric vehicles and plug-in hybrid electric vehicles should be important resources in the future distribution networks operation. Therefore, it is important to...... develop adequate methodologies to schedule the electric vehicles' charge and discharge processes, avoiding network congestions and providing ancillary services.This paper proposes the participation of plug-in hybrid electric vehicles in fuel shifting demand response programs. Two services are proposed...... the network. These programs are included in an energy resources management algorithm which integrates the management of other resources. The paper presents a case study considering a 37-bus distribution network with 25 distributed generators, 1908 consumers, and 2430 plug-in vehicles. Two scenarios...

  9. Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities.

    Science.gov (United States)

    Sulea, Traian; Vivcharuk, Victor; Corbeil, Christopher R; Deprez, Christophe; Purisima, Enrico O

    2016-07-25

    Affinity modulation of antibodies and antibody fragments of therapeutic value is often required in order to improve their clinical efficacies. Virtual affinity maturation has the potential to quickly focus on the critical hotspot residues without the combinatorial explosion problem of conventional display and library approaches. However, this requires a binding affinity scoring function that is capable of ranking single-point mutations of a starting antibody. We focus here on assessing the solvated interaction energy (SIE) function that was originally developed for and is widely applied to scoring of protein-ligand binding affinities. To this end, we assembled a structure-function data set called Single-Point Mutant Antibody Binding (SiPMAB) comprising several antibody-antigen systems suitable for this assessment, i.e., based on high-resolution crystal structures for the parent antibodies and coupled with high-quality binding affinity measurements for sets of single-point antibody mutants in each system. Using this data set, we tested the SIE function with several mutation protocols based on the popular methods SCWRL, Rosetta, and FoldX. We found that the SIE function coupled with a protocol limited to sampling only the mutated side chain can reasonably predict relative binding affinities with a Spearman rank-order correlation coefficient of about 0.6, outperforming more aggressive sampling protocols. Importantly, this performance is maintained for each of the seven system-specific component subsets as well as for other relevant subsets including non-alanine and charge-altering mutations. The transferability and enrichment in affinity-improving mutants can be further enhanced using consensus ranking over multiple methods, including the SIE, Talaris, and FOLDEF energy functions. The knowledge gained from this study can lead to successful prospective applications of virtual affinity maturation. PMID:27367467

  10. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Ca+

    CERN Document Server

    Safronova, M S

    2010-01-01

    A systematic study of Ca+ atomic properties is carried out using high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n = 7. Recommended values and estimates of their uncertainties are provided for a large number of electric-dipole transitions. Electric-dipole scalar polarizabilities for the 5s, 6s, 7s, 8s, 4p, 5p, 3d, and 4d states and tensor polarizabilities for the 4p, 5p, 3d, and 4d states in Ca+ are calculated. Methods are developed to accurately treat the contributions from highly-excited states, resulting in significant (factor of 3) improvement in accuracy of the 3d_{5/2} static polarizability value, 31.8(3) a.u., in comparison with the previous calculation [Arora et al., Phys. Rev. A 76, 064501 (2007)]. The blackbody radiation (BBR) shift of the 4s - 3d_{5/...

  11. A nonorthogonal tight-binding total energy model for molecular simulations

    International Nuclear Information System (INIS)

    A nonorthogonal tight-binding (TB) total energy model for molecular simulations has been developed in spirit of extended-Hueckel theory. The semiempirical potential parameters for H, C, O elements are fitted from density functional theory (DFT) calculations. The test calculations on small inorganic molecules, hydrocarbons, fullerenes, and large organic molecules show its reliability and transferability. In particular, the atomization energies and the gaps between highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO gaps) from TB model compare well with DFT results for a variety of molecules. Thus, our TB model can be used in the large scale simulation of molecules and carbon-based materials

  12. Shift reagents in ion mobility spectrometry: the effect of the number of interaction sites, size and interaction energies on the mobilities of valinol and ethanolamine.

    Science.gov (United States)

    Fernández-Maestre, Roberto; Meza-Morelos, Dairo; Wu, Ching

    2016-05-01

    Overlapping peaks interfere in ion mobility spectrometry (IMS), but they are separated introducing mobility shift reagents (SR) in the buffer gas forming adducts with different collision cross-sections (size). IMS separations using SR depend on the ion mobility shifts which are governed by adduct's size and interaction energies (stabilities). Mobility shifts of valinol and ethanolamine ions were measured by electrospray-ionization ion mobility-mass spectrometry (MS). Methyl-chloro propionate (M) was used as SR; 2-butanol (B) and nitrobenzene (N) were used for comparison. Density functional theory was used for calculations. B produced the smallest mobility shifts because of its small size. M and N have two strong interaction sites (oxygen atoms) and similar molecular mass, and they should produce similar shifts. For both ethanolamine and valinol ions, stabilities were larger for N adducts than those of M. With ethanolamine, M produced a 68% shift, large compared to that using N, 61%, because M has a third weak interaction site on the chlorine atom and, therefore, M has more interaction possibilities than N. This third site overrode the oxygen atoms' interaction energy that favored the adduction of ethanolamine with N over that with M. On the contrary, with valinol mobility shifts were larger with N than with M (21 vs 18%) because interaction energy favored even more adduction of valinol with N than with M; that is, the interaction energy difference between adducts of valinol with M and N was larger than that between those adducts with ethanolamine, and the third M interaction could not override this larger difference. Mobility shifts were explained based on the number of SR's interaction sites, size of ions and SR, and SR-ion interaction energies. This is the first time that the number of interaction sites is used to explain mobility shifts in SR-assisted IMS. Copyright © 2016 John Wiley & Sons, Ltd. PMID:27194523

  13. Energy shift of collective electron excitations in highly corrugated graphitic nanostructures: Experimental and theoretical investigation

    Energy Technology Data Exchange (ETDEWEB)

    Sedelnikova, O. V., E-mail: o.sedelnikova@gmail.com; Bulusheva, L. G.; Okotrub, A. V. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogov Str., Novosibirsk 630090 (Russian Federation); Tomsk State University, 36 Lenina Ave., Tomsk 634050 (Russian Federation); Asanov, I. P. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogov Str., Novosibirsk 630090 (Russian Federation); Yushina, I. V. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation)

    2014-04-21

    Effect of corrugation of hexagonal carbon network on the collective electron excitations has been studied using optical absorption and X-ray photoelectron spectroscopy in conjunction with density functional theory calculations. Onion-like carbon (OLC) was taken as a material, where graphitic mantle enveloping agglomerates of multi-shell fullerenes is strongly curved. Experiments showed that positions of π and π + σ plasmon modes as well as π → π* absorption peak are substantially redshifted for OLC as compared with those of highly ordered pyrolytic graphite and thermally exfoliated graphite consisted of planar sheets. This effect was reproduced in behavior of dielectric functions of rippled graphite models calculated within the random phase approximation. We conclude that the energy of electron excitations in graphitic materials could be precisely tuned by a simple bending of hexagonal network without change of topology. Moreover, our investigation suggests that in such materials optical exciton can transfer energy to plasmon non-radiatively.

  14. Strain-induced Large Exciton Energy Shifts in Buckled CdS Nanowires

    OpenAIRE

    Sun, Liaoxin; Kim, Do Hyun; Oh, Kyu Hwan; Agarwal, Ritesh

    2013-01-01

    Strain engineering can be utilized to tune the fundamental properties of semiconductor materials for applications in advanced electronic and photonic devices. Recently, the effects of large strain on the properties of nanostructures are being intensely investigated to further expand our insights into the physics and applications of such materials. In this letter, we present results on controllable buckled cadmium-sulfide (CdS) optical nanowires (NWs), which show extremely large energy bandgap...

  15. Seasonal shifting of surplus renewable energy in a power system located in a cold region

    OpenAIRE

    Jorge Morel; Yuta Morizane; Shin'ya Obara

    2014-01-01

    The Fukushima nuclear disaster in 2011 changed Japan's strategy for reducing CO2 emissions. The government is now placing more emphasis on the development of nonCO2-emitting distributed generation systems such as wind, solar, and tidal power to reduce greenhouse gas emissions and guarantee electricity supply in the case of a natural disaster. This paper proposes a strategy for the exploitation of wind, solar, and tidal resources in a cold region in Japan by utilizing surplus energy from the s...

  16. Photoelectron spectroscopy of aqueous solutions: Streaming potentials of NaX (X = Cl, Br, and I) solutions and electron binding energies of liquid water and X−

    International Nuclear Information System (INIS)

    The streaming potentials of liquid beams of aqueous NaCl, NaBr, and NaI solutions are measured using soft X-ray, He(I), and laser multiphoton ionization photoelectron spectroscopy. Gaseous molecules are ionized in the vicinity of liquid beams and the photoelectron energy shifts are measured as a function of the distance between the ionization point and the liquid beam. The streaming potentials change their polarity with concentration of electrolytes, from which the singular points of concentration eliminating the streaming potentials are determined. The streaming currents measured in air also vanish at these concentrations. The electron binding energies of liquid water and I−, Br−, and Cl− anions are revisited and determined more accurately than in previous studies

  17. Seasonal shifting of surplus renewable energy in a power system located in a cold region

    Directory of Open Access Journals (Sweden)

    Jorge Morel

    2014-10-01

    Full Text Available The Fukushima nuclear disaster in 2011 changed Japan's strategy for reducing CO2 emissions. The government is now placing more emphasis on the development of nonCO2-emitting distributed generation systems such as wind, solar, and tidal power to reduce greenhouse gas emissions and guarantee electricity supply in the case of a natural disaster. This paper proposes a strategy for the exploitation of wind, solar, and tidal resources in a cold region in Japan by utilizing surplus energy from the summer and spring during winter. It also aims to determine the most favorable energy mix of these renewable sources and storage system types. The study is performed by calculating hourly demand and renewable energy supply for the city in one year, which is based on actual data of demand, solar irradiation, wind speeds, and tidal current speeds. The costs of the components of the renewable power plants and storage systems are considered, and different proportions of generation outputs are evaluated with different types of storage systems. According to results, the configuration containing the hydrogen storage system using organic chemical hydride methylcyclohexane (OCHM is the most economical but is still more expensive than one using a conventional generation system. Moreover, we confirm that the cost of CO2 emissions is the key element for leveling the playing field between conventional and renewable generation from an economic perspective. The cost of CO2 emissions to public health as well as those costs related to the interruption of services during a catastrophe must be carefully calculated with other issues from conventional power projects to perform a precise comparative evaluation between both types of generation systems.

  18. Cellulose chain binding free energy drives the processive move of cellulases on the cellulose surface.

    Science.gov (United States)

    Wang, Yefei; Zhang, Shujun; Song, Xiangfei; Yao, Lishan

    2016-09-01

    Processivity is essential for cellulases in their catalysis of cellulose hydrolysis. But what drives the processive move is not well understood. In this work, we use Trichoderma reesei Cel7B as a model system and show that its processivity is directly correlated to the binding free energy difference of a cellulose chain occupying the binding sites -7 to +2 and that occupying sites -7 to -1. Several mutants that have stronger interactions with glycosyl units in sites +1 and +2 than the wild type enzyme show higher processivity. The results suggest that after the release of the product cellobiose located in sites +1 and +2, the enzyme pulls the cellulose chain to fill the vacant sites, which propels its processive move on the cellulose surface. Biotechnol. Bioeng. 2016;113: 1873-1880. © 2016 Wiley Periodicals, Inc. PMID:26928155

  19. Long term energy and emission implications of a global shift to electricity-based public rail transportation system

    International Nuclear Information System (INIS)

    With high reliance on light-duty vehicles in the present, the future of global transportation system is also geared towards private modes, which has significant energy and emission implications. Public transportation has been argued as an alternative strategy for meeting the rising transportation demands of the growing world, especially the poor, in a sustainable and energy efficient way. The present study analyzes an important yet under-researched question – what are the long-term energy and emission implications of an electric rail based passenger transportation system for meeting both long and short distance passenter transportation needs? We analyze a suite of electric rail share scenarios with and without climate policy. In the reference scenario, the transportation system will evolve towards dominance of fossil based light-duty vehicles. We find that an electric rail policy is more successful than an economy wide climate policy in reducing transport sector energy demand and emissions. Economy wide emissions however can only be reduced through a broader climate policy, the cost of which can be reduced by hundreds of billions of dollars across the century when implemented in combination with the transport sector focused electric rail policy. Moreover, higher share of electric rail enhances energy security for oil importing nations and reduces vehicular congestion and road infrastructure requirement as well. -- Highlights: •Economy wide carbon price policy will have little impact on transportation emissions. •Focused energy and emission mitigation policies required for transportation sector. •Large global shift towards electric rail based public transport is one possible option. •Transport sector focused policy will have marginal impact on total global emissions. •A combined transport sector and economy wide policy can reduce costs significantly

  20. Novel Moessbauer experiment in a rotating system and the extra-energy shift between emission and absorption lines

    CERN Document Server

    Yarman, T; Arik, M; Akkus, B; Oktem, Y; Susam, L A; Missevitch, O V

    2015-01-01

    We present the results of a novel Mossbauer experiment in a rotating system, implemented recently in Istanbul University, which yields the coefficient k=0.69+/-0.02 within the frame of the expression for the relative energy shift between emission and absorption lines dE/E=ku2/c2. This result turned out to be in a quantitative agreement with an experiment achieved earlier on the subject matter (A.L. Kholmetskii et al. 2009 Phys. Scr. 79 065007), and once again strongly pointed to the inequality k>0.5, revealed originally in (A.L. Kholmetskii et al. 2008 Phys. Scr. 77, 035302 (2008)) via the re-analysis of Kundig experiment (W. Kundig. Phys. Rev. 129, 2371 (1963)). A possible explanation of the deviation of the coefficient k from the relativistic prediction k=0.5 is discussed.

  1. Binding Energies and Scattering Observables in the 4^He_3 Atomic System

    OpenAIRE

    Motovilov, A. K.; Sandhas, W.; Sofianos, S. A.; Kolganova, E. A.

    1999-01-01

    The ^4He_3 bound states and the scattering of a ^4He atom off a ^4He dimer at ultra-low energies are investigated using a hard-core version of the Faddeev differential equations. Various realistic ^4He-^4He interactions were employed, amomg them the LM2M2 potential by Aziz and Slaman and the recent TTY potential by Tang, Toennies and Yiu. The ground state and the excited (Efimov) state obtained are compared with other results. The scattering lengths and the atom-diatom phase shifts were calcu...

  2. Precision measurements of high-energy conversion electron lines and determination of neutron binding energies

    International Nuclear Information System (INIS)

    The paper first discusses the energy accuracy of the BILL conversion electron spectrometer at the Grenoble high flux reactor. With an improved temperature stabilisation of the magnets, an energy accuracy of ΔE/E -5 can be reached. After this, highly exact measurements of high-energy conversion electron lines of the 200Hg, 114Cd, 165Dy, 168Er, 239U nuclei and the 13C, 28Al 3H and 92Zr photoelectron lines were carried out. Energy calibration of the spectrometer was carried out in the 1.5 MeV to 6.5 MeV range with intensive high-energy transitions of the 200Hg nucleus. Systematic calibration errors could be investigated by means of combinations between the calibration lines. A calibration for absolute energies was obtained by comparing low-energy gamma transitions of 200Hg with the 411.8 keV gold standard. (orig.)

  3. The Successive OH Binding Energies of Sc(OH)n+ for n=1-3

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Arnold, James O. (Technical Monitor)

    1996-01-01

    The geometries of Sc(OH)n+, for n = 1-3, have been optimized using density functional theory, in conjunction with the B3LYP hybrid functional. The zero-point energies are computed at the same level of theory. The successive OH bond energies have been computed at the CCSD(T) level for ScOH+ and Sc(OH)2+. The computed result for ScOD+ is in excellent agreement with the recent experiment of Armentrout and co-workers. There is a dramatic drop for the third OH, because Sc+ has only two valence electrons and therefore the bonding changes when the third OH is added. The difference between the B3LYP and CCSD(T) OH binding energies for the first two OH groups is discussed.

  4. Constraining the gravitational binding energy of PSR J0737-3039B using terrestrial nuclear data

    International Nuclear Information System (INIS)

    We show that the gravitational binding energy of a neutron star of a given mass is correlated with the slope of the nuclear symmetry energy at 1-2 times nuclear saturation density for equations of state without significant softening (i.e., those that predict maximum masses Mmax>1.44M· in line with the largest accurately measured neutron star mass). Applying recent laboratory constraints on the slope of the symmetry energy to this correlation we extract a constraint on the baryon mass of the lower mass member of the double pulsar binary system, PSR J0737-3039B. We compare with independent constraints derived from modeling the progenitor star of J0737-3039B up to and through its collapse under the assumption that it formed in an electron capture supernova. The two sets of constraints are consistent only if L < or approx. 70 MeV.

  5. Ab-inito calculation of energy level alignment and vacuum level shift at CuPc/C60 interfaces

    Science.gov (United States)

    Sai, Na; Zhu, Xiaoyang; Chelikowsky, James; Leung, Kevin

    2012-02-01

    The alignment of the donor and acceptor enegy levels is of crucial importance for organic photovotaic performance. We investigate the interfaical electronic structure and energy level alignment of copper phthalocyanine (CuPc)/fullerene (C60) using ab-inito density functional theory calculations including van der Waals interactions and hybrid density functionals. We show that energy level alignment critically depends on the standing-up and lying-down orientation of the CuPc molecules relative to C60 at the interface. We calculate the magnitude of the interface dipole at different molecular orientations and compare them to the vacuum level shift observed in photoemission spectroscopy. The validity of existing theoretical models which invoke charge transfer on this organic interface will be discussed in light of our predictions. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Deparment of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  6. Resonance energy transfer study on the proximity relationship between the GTP binding site and the rifampicin binding site of Escherichia coli RNA polymerase

    International Nuclear Information System (INIS)

    Terbium(III) upon complexation with guanosine 5'-triphosphate showed remarkable enhancement of fluorescence emission at 488 and 545 nm when excited at 295 nm. Analysis of the binding data yielded a value for the mean Kd between Tb(III) and GTP of 0.2 μM, with three binding sites for TB(III) on GTP. 31P and 1H NMR measurements revealed that Tb(III) mainly binds the phosphate moiety of GTP. Fluorescence titration of the emission signals of the TbGTP complex with varying concentrations of Escherichia coli RNA polymerase resulted in a Kd values of 4 μM between the TbGTP and the enzyme. It was observed that TbGTP can be incorporated in the place of GTP during E. coli RNA polymerase catalyzed abortive synthesis of dinucleotide tetraphosphate at T7A2 promoter. Both the substrate TbGTP and the inhibitor of the initiation of transcription rifampicin bind to the β-subunit of E. coli RNA polymerase. This allows the measurement of the fluorescence excited-state energy transfer from the donor TbGTP-RNA polymerase to the acceptor rifampicin. Both emission bands of Tb(III) overlap with the rifampicin absorption, and the distances at 50% efficiency of energy transfer were calculated to be 28 and 24 angstrom for the 488- and 545-nm emission bands, respectively. The distance between the substrate binding site and the rifampicin binding site on the β-subunit of E. coli RNA polymerase was measured to be around 30 angstrom. This suggest that the nature of inhibition of transcription by rifampicin is essentially noncompetitive with the substrate

  7. 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.

  8. Surface core-level shifts for simple metals

    DEFF Research Database (Denmark)

    Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

    1994-01-01

    We have performed an ab initio study of the surface core-level binding energy shift (SCLS) for 11 of the simple metals by means of a Green’s-function technique within the tight-binding linear-muffin-tin-orbitals method. Initial- and final-state effects are included within the concept of complete...... screening, whereby a SCLS becomes equivalent to the surface segregation energy of a core-ionized atom, a quantity we obtain by separate bulk and surface impurity calculations. The results are in good agreement with experiment in most of those cases where the data originates from single-crystal measurements....... We discuss the surface shifts of the electrostatic potentials and the band centers in order to trace the microscopic origin of the SCLS in the simple metals and find that the anomalous subsurface core-level shifts in beryllium are caused by charge dipoles, which persist several layers into the bulk...

  9. 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.

  10. Charge-dependent and A-dependent effects in isotope shifts of Coulomb displacement energies

    International Nuclear Information System (INIS)

    Coulomb displacement energies in a series of isotopes generally decrease with A. This decrease can arise from an increase with A of the average distance of interaction between pairs of protons. In the shell model a decrease can also result from charge-independence-breaking effects if the neutron-proton interaction for the valence nucleons is more attractive than the neutron-neutron interaction. Using the model recently proposed by Sherr and Talmi for the 1d/sub 3/2/ shell, existing data for this shell and also the 1d/sub 5/2/ and 1f/sub 7/2/ shells were analyzed allowing all matrix elements to vary as A/sup -lambda/3/. Least squares calculations of the rms deviation sigma were carried out for varying values of lambda from -2 to +2. It was found that although there was a minimum in sigma vs lambda it was too shallow to exclude any lambda for -1 to +1 in the 1d/sub 3/2/ and 1f/sub 7/2/ shells or 0 to +1 in the 1d/sub 5/2/ shell. It is therefore not possible to distinguish between A dependence and charge dependence in this model. The magnitude of the latter as expressed in terms of (np-nn) matrix elements depends strongly on the former. As lambda increases from -1 to +1, these (np-nn) matrix elements decrease roughly linearly in absolute magnitude and eventually change sign. For lambda = 0 they have appreciable and reasonable magnitudes for the 1d/sub 3/2/ and 1f/sub 7/2/ shells but for the 1d/sub 5/2/ shell the values are too small to be considered significant

  11. The binding energy of soliton molecules in dispersion-managed optical fibers

    International Nuclear Information System (INIS)

    Solitons in dispersion managed optical fibers can form stable bound states known as soliton molecules. In this work, a mathematical model based on the variational approximation has been proposed, which describes the propagation of soliton molecules in optical fibers. Analytic results are compared with numerical simulation of the nonlinear Schrodinger equation, and qualitative agreement between them is demonstrated. The advantage of the proposed model consists in the possibility to estimate the binding energy of solitons in the molecule and interpretation of the decay of a molecule into separate solitons. The results can be useful in the design of communication systems where optical solitons are employed as carriers of information. (authors)

  12. Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

    OpenAIRE

    Honarparvar, Bahareh; Pawar, Sachin A; Alves, Cláudio Nahum; Lameira, Jerônimo; Maguire, Glenn EM; José Rogério A. Silva; Govender, Thavendran; Kruger, Hendrik G.

    2015-01-01

    Background Novel pentacycloundecane (PCU)-lactone-CO-EAIS peptide inhibitors were designed, synthesized, and evaluated against wild-type C-South African (C-SA) HIV-1 protease. Three compounds are reported herein, two of which displayed IC50 values of less than 1.00 μM. A comparative MM-PB(GB)SA binding free energy of solvation values of PCU-lactam and lactone models and their enantiomers as well as the PCU-lactam-NH-EAIS and lactone-CO-EAIS peptide inhibitors and their corresponding diastereo...

  13. Folding model analysis of Λ binding energies and three-body ΛNN force

    International Nuclear Information System (INIS)

    Working within the framework of the folding model, we analyze the Λ binding energy data of light hypernuclei with effective two-body ΛN plus three-body ΛNN interaction. The two-body density for the core nucleus required for evaluating the three-body force contribution is obtained in terms of the centre of mass pair correlation. It is found that except for Λ5He the data are fairly well explained. The three-body force seems to account for the density dependence of the effective two-body ΛN interaction proposed earlier. (author). 13 refs, 2 tabs

  14. 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.

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

    International Nuclear Information System (INIS)

    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. (author)

  16. Shifting Attention

    Science.gov (United States)

    Ingram, Jenni

    2014-01-01

    This article examines the shifts in attention and focus as one teacher introduces and explains an image that represents the processes involved in a numeric problem that his students have been working on. This paper takes a micro-analytic approach to examine how the focus of attention shifts through what the teacher and students do and say in the…

  17. 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.

  18. Using nonfluorescent Förster resonance energy transfer acceptors in protein binding studies.

    Science.gov (United States)

    Ruan, Qiaoqiao; Skinner, Joseph P; Tetin, Sergey Y

    2009-10-15

    The purpose of this article is to highlight the versatility of nonfluorescent Förster resonance energy transfer (FRET) acceptors in determination of protein equilibrium dissociation constants and kinetic rates. Using a nonfluorescent acceptor eliminates the necessity to spectrally isolate the donor fluorescence when performing binding titrations covering a broad range of reagent concentrations. Moreover, random distribution of the donor and acceptor chromophores on the surface of proteins increases the probability of FRET occurring on their interaction. Three high-affinity antibodies are presented in this study as characteristic protein systems. Monoclonal antibody (mAb) 106.3 binds brain natriuretic peptide (BNP)5-13(C10A) and full-length BNP1-32 with the dissociation constants 0.26+/-0.01 and 0.05+/-0.02 nM, respectively, which was confirmed by kinetic measurements. For anti-hCG (human chorionic gonadotropin) mAb 8F11, studied at two incorporation ratios (IRs=1.9 and 3.8) of the nonfluorescent FRET acceptor, K(D) values of 0.04+/-0.02 and 0.059(-0.004)(+0.006) nM, respectively, were obtained. Likewise, the binding of goat anti-hamster immunoglobulin G (IgG) antibody was not affected by conjugation and yielded K(D) values of 1.26+/-0.04, 1.25+/-0.05, and 1.14+/-0.04 nM at IRs of 1.7, 4.7, and 8.1, respectively. We conclude that this FRET-based method offers high sensitivity, practical simplicity, and versatility in protein binding studies. PMID:19563765

  19. Binding energies and scattering observables in the $^{4}He_{3}$ atomic system

    CERN Document Server

    Motovilov, A K; Sofianos, S A; Kolganova, E A

    2001-01-01

    The $^4$He$_3$ bound states and the scattering of a $^4$He atom off a $^4$He dimer at ultra-low energies are investigated using a hard-core version of the Faddeev differential equations. Various realistic $^4$He-$^4$He interactions were employed, amomg them the LM2M2 potential by Aziz and Slaman and the recent TTY potential by Tang, Toennies and Yiu. The ground state and the excited (Efimov) state obtained are compared with other results. The scattering lengths and the atom-diatom phase shifts were calculated for center of mass energies up to 2.45 mK. It was found that the LM2M2 and TTY potentials, although of quite different structure, give practically the same bound-state and scattering results.

  20. Shifting primary energy source and NOx emission location with plug-in hybrid vehicles

    Science.gov (United States)

    Karman, Deniz

    2011-06-01

    Plug-in hybrid vehicles (PHEVs) present an interesting technological opportunity for using non-fossil primary energy in light duty passenger vehicles, with the associated potential for reducing air pollutant and greenhouse gas emissions, to the extent that the electric power grid is fed by non-fossil sources. This perspective, accompanying the article by Thompson et al (2011) in this issue, will touch on two other studies that are directly related: the Argonne study (Elgowainy et al 2010) and a PhD thesis from Utrecht (van Vliet 2010). Thompson et al (2011) have examined air quality effects in a case where the grid is predominantly fossil fed. They estimate a reduction of 7.42 tons/day of NOx from motor vehicles as a result of substituting electric VMTs for 20% of the light duty gasoline vehicle miles traveled. To estimate the impact of this reduction on air quality they also consider the increases in NOx emissions due to the increased load on electricity generating units. The NOx emission increases are estimated as 4.0, 5.5 and 6.3 tons for the Convenience, Battery and Night charging scenarios respectively. The net reductions are thus in the 1.1-3.4 tons/day range. The air quality modelling results presented show that the air quality impact from a ground-level ozone perspective is favorable overall, and while the effect is stronger in some localities, the difference between the three scenarios is small. This is quite significant and suggests that localization of the NOx emissions to point sources has a more pronounced effect than the absolute reductions achieved. Furthermore it demonstrates that localization of NOx emissions to electricity generating units by using PHEVs in vehicle traffic has beneficial effects for air quality not only by minimizing direct human exposure to motor vehicle emissions, but also due to reduced exposure to secondary pollutants (i.e. ozone). In an electric power grid with a smaller share of fossil fired generating units, the beneficial