Stability of bubble nuclei through Shell-Effects

OpenAIRE

Dietrich, Klaus; Pomorski, Krzysztof

1997-01-01

We investigate the shell structure of bubble nuclei in simple phenomenological shell models and study their binding energy as a function of the radii and of the number of neutron and protons using Strutinsky's method. Shell effects come about, on the one hand, by the high degeneracy of levels with large angular momentum and, on the other, by the big energy gaps between states with a different number of radial nodes. Shell energies down to -40 MeV are shown to occur for certain magic nuclei. E...

Technical Note: Effect of explicit M and N-shell atomic transitions on a low-energy x-ray source

Energy Technology Data Exchange (ETDEWEB)

Watson, Peter G. F., E-mail: peter.watson@mail.mcgill.ca; Seuntjens, Jan [Medical Physics Unit, McGill University, Montreal, Quebec H4A 3J1 (Canada)

2016-04-15

Purpose: In EGSnrc, atomic transitions to and from the M and N-shells are treated in an average way by default. This approach is justified in which the energy difference between explicit and average M and N-shell binding energies is less than 1 keV, and for most applications can be considered negligible. However, for simulations of low energy x-ray sources on thin, high-Z targets, characteristic x-rays can make up a significant portion of the source spectra. As of release V4-2.4.0, EGSnrc has included an option to enable a more complete algorithm of all atomic transitions available in the EADL compilation. In this paper, the effect of M and N-shell averaging on the calculation of half-value layer (HVL) and relative depth dose (RDD) curve of a 50 kVp intraoperative x-ray tube with a thin gold target was investigated. Methods: A 50 kVp miniature x-ray source with a gold target (The INTRABEAM System, Carl Zeiss, Germany) was modeled with the EGSnrc user code cavity, both with and without M and N-shell averaging. From photon fluence spectra simulations, the source HVLs were determined analytically. The same source model was then used with egs-chamber to calculate RDD curves in water. Results: A 4% increase of HVL was reported when accounting for explicit M and N-shell transitions, and up to a 9% decrease in local relative dose for normalization at 3 mm depth in water. Conclusions: The EGSnrc default of using averaged M and N-shell binding energies has an observable effect on the HVL and RDD of a low energy x-ray source with high-Z target. For accurate modeling of this class of devices, explicit atomic transitions should be included.

Coulomb energy of uniformly charged spheroidal shell systems.

Science.gov (United States)

Jadhao, Vikram; Yao, Zhenwei; Thomas, Creighton K; de la Cruz, Monica Olvera

2015-03-01

We provide exact expressions for the electrostatic energy of uniformly charged prolate and oblate spheroidal shells. We find that uniformly charged prolate spheroids of eccentricity greater than 0.9 have lower Coulomb energy than a sphere of the same area. For the volume-constrained case, we find that a sphere has the highest Coulomb energy among all spheroidal shells. Further, we derive the change in the Coulomb energy of a uniformly charged shell due to small, area-conserving perturbations on the spherical shape. Our perturbation calculations show that buckling-type deformations on a sphere can lower the Coulomb energy. Finally, we consider the possibility of counterion condensation on the spheroidal shell surface. We employ a Manning-Oosawa two-state model approximation to evaluate the renormalized charge and analyze the behavior of the equilibrium free energy as a function of the shell's aspect ratio for both area-constrained and volume-constrained cases. Counterion condensation is seen to favor the formation of spheroidal structures over a sphere of equal area for high values of shell volume fractions.

Off-energy-shell variations of two-nucleon transition matrix and three-nucleon problem

International Nuclear Information System (INIS)

Stingl, M.; Sauer, P.U.

1975-01-01

For a schematic three-nucleon problem, approximate analytic expressions are derived for the functional derivatives of measurable three-particle quantities with respect to off-shell variations of the triplet-s two-nucleon transition matrix. Those quantities include neutron-deuteron scattering lengths, trinucleon binding energies, and the 3 He charge form-factor minimum; correlations between off-shell changes in the latter two are discussed. An indication is given how results of this kind may be to decide whether or not a given set of discrepancies between calculated and experimental three-nucleon observables can be reconciled in terms of off-shell variations of a nonretarded hermitean two-nucleon interaction. The treatment is not restricted to special classes of phase-shift equivalent potentials or phase-shift preserving transformations but instead makes use of a systematic parameterization of off-shell variations in terms of symmetric rational approximants of increasing order

Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

Energy Technology Data Exchange (ETDEWEB)

Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Zouitine, Asmae [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); Assaid, El Mahdi, E-mail: eassaid@yahoo.fr [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Feddi, El Mustapha [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); and others

2014-09-15

Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure.

Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

International Nuclear Information System (INIS)

Ibral, Asmaa; Zouitine, Asmae; Assaid, El Mahdi; Feddi, El Mustapha

2014-01-01

Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure

Shell effects in the nuclear deformation energy

International Nuclear Information System (INIS)

Ross, C.K.

1973-01-01

A new approach to shell effects in the Strutinsky method for calculating nuclear deformation energy is evaluated and the suggestion of non-conservation of angular momentum in the same method is resolved. Shell effects on the deformation energy in rotational bands of deformed nuclei are discussed. (B.F.G.)

Wireless energy transfer between anisotropic metamaterials shells

Energy Technology Data Exchange (ETDEWEB)

Díaz-Rubio, Ana; Carbonell, Jorge; Sánchez-Dehesa, José, E-mail: jsdehesa@upv.es

2014-06-15

The behavior of strongly coupled Radial Photonic Crystals shells is investigated as a potential alternative to transfer electromagnetic energy wirelessly. These sub-wavelength resonant microstructures, which are based on anisotropic metamaterials, can produce efficient coupling phenomena due to their high quality factor. A configuration of selected constitutive parameters (permittivity and permeability) is analyzed in terms of its resonant characteristics. The coupling to loss ratio between two coupled resonators is calculated as a function of distance, the maximum (in excess of 300) is obtained when the shells are separated by three times their radius. Under practical conditions an 83% of maximum power transfer has been also estimated. -- Highlights: •Anisotropic metamaterial shells exhibit high quality factors and sub-wavelength size. •Exchange of electromagnetic energy between shells with high efficiency is analyzed. •Strong coupling is supported with high wireless transfer efficiency. •End-to-end energy transfer efficiencies higher than 83% can be predicted.

Wireless energy transfer between anisotropic metamaterials shells

International Nuclear Information System (INIS)

Díaz-Rubio, Ana; Carbonell, Jorge; Sánchez-Dehesa, José

2014-01-01

The behavior of strongly coupled Radial Photonic Crystals shells is investigated as a potential alternative to transfer electromagnetic energy wirelessly. These sub-wavelength resonant microstructures, which are based on anisotropic metamaterials, can produce efficient coupling phenomena due to their high quality factor. A configuration of selected constitutive parameters (permittivity and permeability) is analyzed in terms of its resonant characteristics. The coupling to loss ratio between two coupled resonators is calculated as a function of distance, the maximum (in excess of 300) is obtained when the shells are separated by three times their radius. Under practical conditions an 83% of maximum power transfer has been also estimated. -- Highlights: •Anisotropic metamaterial shells exhibit high quality factors and sub-wavelength size. •Exchange of electromagnetic energy between shells with high efficiency is analyzed. •Strong coupling is supported with high wireless transfer efficiency. •End-to-end energy transfer efficiencies higher than 83% can be predicted

Ionic core–shell dendrimers with a polycationic core: structural aspects and host–guest binding properties

NARCIS (Netherlands)

van de Coevering, R.; Bruijnincx, P.C.A.; Lutz, M.; Spek, A.L.; van Koten, G.; Klein Gebbink, R.J.M.

2007-01-01

The structural aspects and host–guest binding properties of ionic core–shell dendrimers [1]Br8 and [2]Br4, which bear a polycationic core and a neutral shell of Fréchet-type poly(benzyl aryl ether) dendrons, have been investigated by means of dendritic wedges [3]Br2 and [4]Br, that resemble one of

Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

Energy Technology Data Exchange (ETDEWEB)

Wang, Xinqin; Cui, Yingqi; Zeng, Qun; Yang, Mingli, E-mail: myang@scu.edu.cn [Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610065 (China); Yu, Shengping [College of Chemistry and Environment Protection Engineering, Southwest University for Nationalities, Chengdu 610041 (China)

2016-04-07

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals, as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.

A generic double-curvature piezoelectric shell energy harvester: Linear/nonlinear theory and applications

Science.gov (United States)

Zhang, X. F.; Hu, S. D.; Tzou, H. S.

2014-12-01

Converting vibration energy to useful electric energy has attracted much attention in recent years. Based on the electromechanical coupling of piezoelectricity, distributed piezoelectric zero-curvature type (e.g., beams and plates) energy harvesters have been proposed and evaluated. The objective of this study is to develop a generic linear and nonlinear piezoelectric shell energy harvesting theory based on a double-curvature shell. The generic piezoelectric shell energy harvester consists of an elastic double-curvature shell and piezoelectric patches laminated on its surface(s). With a current model in the closed-circuit condition, output voltages and energies across a resistive load are evaluated when the shell is subjected to harmonic excitations. Steady-state voltage and power outputs across the resistive load are calculated at resonance for each shell mode. The piezoelectric shell energy harvesting mechanism can be simplified to shell (e.g., cylindrical, conical, spherical, paraboloidal, etc.) and non-shell (beam, plate, ring, arch, etc.) distributed harvesters using two Lamé parameters and two curvature radii of the selected harvester geometry. To demonstrate the utility and simplification procedures, the generic linear/nonlinear shell energy harvester mechanism is simplified to three specific structures, i.e., a cantilever beam case, a circular ring case and a conical shell case. Results show the versatility of the generic linear/nonlinear shell energy harvesting mechanism and the validity of the simplification procedures.

Ground state energy fluctuations in the nuclear shell model

International Nuclear Information System (INIS)

Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

2005-01-01

Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

Role of shell corrections in doubly magic "2"0"8Pb radioactivity within quantum mechanical fragmentation theory

International Nuclear Information System (INIS)

Mandeep Kaur; Singh, BirBikram; Sukhmanpreet Kaur

2017-01-01

The liquid drop energy (V_L_D_M) along with shell corrections (δU) plays an important role to give the proper understanding of binding energies of atomic nuclei. It is relevant mention here that to study the excited state decay of nuclear systems Gupta and collaborators developed dynamical cluster decay model (DCM) by refitting the binding energies at T=0, to get temperature dependent binding energies with shell corrections included, for the same. Also, in literature different types of temperature dependent binding energies formulas are available. In DCM, the temperature dependent binding energies have been included as given by Davidson et al. In the process, shell corrections, δU were also calculated along with VLDM to reproduce the available experimental binding energies at T=0. It is relevant to mention here that the nuclear shell structure plays main role in the process of cluster radioactivity (CR) as very well explored by the quantum mechanical fragmentation theory (QMFT)-based preformed cluster decay model (PCM), which is the special case of DCM at T=0. Within PCM, Gupta and collaborators also studied the role of deformations or orientations in the decay of number of radioactive nuclei in trans-lead region, specifically, which lead to doubly magic "2"0"8Pb daughter nucleus through emission of clusters i.e. "1"4C, "1"8","2"0O, "2"2Ne, "2"3F, "2"4","2"6 Ne, "2"8","3"0Mg and "3"2","3"4Si, along with many other CR decays. As mentioned earlier, the nuclear shell structure plays an important role in the decay of radioactive nuclei to doubly magic "2"0"8Pb through cluster

Electron energy spectrum in core-shell elliptic quantum wire

Directory of Open Access Journals (Sweden)

V.Holovatsky

2007-01-01

Full Text Available The electron energy spectrum in core-shell elliptic quantum wire and elliptic semiconductor nanotubes are investigated within the effective mass approximation. The solution of Schrodinger equation based on the Mathieu functions is obtained in elliptic coordinates. The dependencies of the electron size quantization spectrum on the size and shape of the core-shell nanowire and nanotube are calculated. It is shown that the ellipticity of a quantum wire leads to break of degeneration of quasiparticle energy spectrum. The dependences of the energy of odd and even electron states on the ratio between semiaxes are of a nonmonotonous character. The anticrosing effects are observed at the dependencies of electron energy spectrum on the transversal size of the core-shell nanowire.

Zero-point energy of N perfectly conducting concentric cylindrical shells

International Nuclear Information System (INIS)

Tatur, K.; Woods, L.M.

2008-01-01

The zero-point (Casimir) energy of N perfectly conducting, infinitely long, concentric cylindrical shells is calculated utilizing the mode summation technique. The obtained convergent expression is studied as a function of size, curvature and number of shells. Limiting cases, such as infinitely close shells or infinite radius shells are also investigated

L-shell x-ray yields and production cross-sections of molybdenum induced by low-energy highly charged argon ions

International Nuclear Information System (INIS)

Du Juan; Xu Jinzhang; Chen Ximeng; Yang Zhihu; Shao Jianxiong; Cui Ying; Zhang Hongqiang; Gao Zhimin; Liu Yuwen

2007-01-01

L-shell x-ray yields of molybdenum bombarded by highly charged Ar q+ ions (q=11-16) are measured. The x-ray production cross-sections are extracted from the yields data. The energy of the incident Ar ions ranges from 200 to 350 keV. After the binding energy correction, experimental data are explained in the framework of binary-encounter-approximation (BEA). The direct ionization is treated in the united atom (UA) limit (Lapicki and Lichten 1985 Phys. Rev. A 31 1354), not in the separate atom (SA) limit. The calculation results of BEA (Gacia and Fortner 1973 Rev. Mod. Phys. 45 111) are much lower than the experimental results, while the results of binding energy modified BEA are basically in agreement with the experimental results

Equivalence of the spherical and deformed shell-model approach to intruder states

International Nuclear Information System (INIS)

Heyde, K.; Coster, C. de; Ryckebusch, J.; Waroquier, M.

1989-01-01

We point out that the description of intruder states, incorporating particle-hole (p-h) excitation across a closed shell in the spherical shell model or a description starting from the Nilsson model are equivalent. We furthermore indicate that the major part of the nucleon-nucleon interaction, responsible for the low excitation energy of intruder states comes as a two-body proton-neutron quadrupole interaction in the spherical shell model. In the deformed shell model, quadrupole binding energy is gained mainly through the one-body part of the potential. (orig.)

Strontium clusters: electronic and geometry shell effects

DEFF Research Database (Denmark)

Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.

2008-01-01

charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, and spectra of the density of electronic states (DOS). It is demonstrated that the size-evolution of structural and electronic properties of strontium clusters...... is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry...

Energy from seed shells of Jatropha curcas; Energie aus Samenschalen von Jatropha curcas

Energy Technology Data Exchange (ETDEWEB)

Kratzeisen, Martin [Hohenheim Univ. (Germany). Inst. fuer Agrartechnik in den Tropen und Subtropen; Mueller, Joachim

2009-07-01

The seed shells of the oleiferous fruit Jatropha curcas is a promising fuel in tropical and subtropical countries. The thermal energy can be applied in many ways for example for drying Jatropha nuts or processing biodiesel from Jatropha oil. The calorific value of the shells is between 16-17 MJ/kg and thus similar to wood, which is a main energy source in developing countries until now. (orig.)

Shell Thickness Dependence of Interparticle Energy Transfer in Core-Shell ZnSe/ZnSe Quantum Dots Doping with Europium

Science.gov (United States)

Liu, Ni; Li, Shuxin; Wang, Caifeng; Li, Jie

2018-04-01

Low-toxic core-shell ZnSe:Eu/ZnS quantum dots (QDs) were prepared through two steps in water solution: nucleation doping and epitaxial shell grown. The structural and morphological characteristics of ZnSe/ZnS:Eu QDs with different shell thickness were explored by transmission electron microscopy (TEM) and X-ray diffraction (XRD) results. The characteristic photoluminescence (PL) intensity of Eu ions was enhanced whereas that of band-edge luminescence and defect-related luminescence of ZnSe QDs was decreased with increasing shell thickness. The transformation of PL intensity revealed an efficient energy transfer process between ZnSe and Eu. The PL intensity ratio of Eu ions ( I 613) to ZnSe QDs ( I B ) under different shell thickness was systemically analyzed by PL spectra and time-resolved PL spectra. The obtained results were in agreement with the theory analysis results by the kinetic theory of energy transfer, revealing that energy was transmitted in the form of dipole-electric dipole interaction. This particular method of adjusting luminous via changing the shell thickness can provide valuable insights towards the fundamental understanding and application of QDs in the field of optoelectronics.

Copper K-shell emission cross sections for laser–solid experiments

Energy Technology Data Exchange (ETDEWEB)

Davies, J. R.; Betti, R.; Nilson, P. M.; Solodov, A. A. [Fusion Science Center for Extreme States of Matter, Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States)

2013-08-15

Published measurements and models of the cross section for electrons causing K-shell emission from copper are reviewed to find a suitable expression to use when analyzing K{sub α}-emission measurements in laser–solid experiments at peak intensities above 10{sup 18} W/cm{sup 2}. Few measurements exist in the 0.1- to 10-MeV electron energy range currently of interest, leaving a number of possible suitable models that are summarized here with a number of typing errors corrected. Two different limiting forms for the cross section at relativistic energies are used, and existing measurements do not give a clear indication as to which is correct. Comparison with the limiting form of electron stopping power indicates an alternative relativistic form and also that the density-effect correction will be important in copper above 10 MeV. For data analysis relying on relative K{sub α} emission caused by electrons with energy much greater than the K-shell binding energy, the existing uncertainty in cross sections is unimportant, but it will be a source of uncertainty when using absolute values and for electron energies up to ∼6× the binding energy. K-shell emission caused by photons and protons is also briefly reviewed.

Shell model calculations for exotic nuclei

International Nuclear Information System (INIS)

Brown, B.A.; Wildenthal, B.H.

1991-01-01

A review of the shell-model approach to understanding the properties of light exotic nuclei is given. Binding energies including p and p-sd model spaces and sd and sd-pf model spaces; cross-shell excitations around 32 Mg, including weak-coupling aspects and mechanisms for lowering the ntw excitations; beta decay properties of neutron-rich sd model, of p-sd and sd-pf model spaces, of proton-rich sd model space; coulomb break-up cross sections are discussed. (G.P.) 76 refs.; 12 figs

Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

Science.gov (United States)

Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

2014-11-20

Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

Temperature and hydrostatic pressure effects on single dopant states in hollow cylindrical core-shell quantum dot

Science.gov (United States)

El-Yadri, M.; Aghoutane, N.; El Aouami, A.; Feddi, E.; Dujardin, F.; Duque, C. A.

2018-05-01

This work reports on theoretical investigation of the temperature and hydrostatic pressure effects on the confined donor impurity in a AlGaAs-GaAs hollow cylindrical core-shell quantum dot. The charges are assumed to be completely confined to the interior of the shell with approximately rigid walls. Within the framework of the effective-mass approximation and by using a variational approach, we have computed the donor binding energies as a function of the shell size in order to study the behavior of the electron-impurity attraction for a very small thickness under the influence of both temperature and hydrostatic pressure. Our results show that the temperature and hydrostatic pressure have a significant influence on the impurity binding energy for large shell quantum dots. It will be shown that the binding energy is more pronounced with increasing pressure and decreasing temperature for any impurity position and quantum dot size. The photoionization cross section is also analyzed by considering only the in-plane incident radiation polarization. Its behavior is investigated as a function of photon energy for different values of pressure and temperature. The opposite effects caused by temperature and hydrostatic pressure reveal a big practical interest and offer an alternative way to tuning of correlated electron-impurity transitions in optoelectronic devices.

Hydrostatic pressure and temperature effects on the binding energy and optical absorption of a multilayered quantum dot with a parabolic confinement

International Nuclear Information System (INIS)

Ortakaya, Sami; Kirak, Muharrem

2016-01-01

The influence of hydrostatic pressure, temperature, and impurity on the electronic and optical properties of spherical core/shell/well/shell (CSWS) nanostructure with parabolic confinement potential is investigated theoretically. The energy levels and wave functions of the structure are calculated by using shooting method within the effective-mass approximation. The numerical results show that the ground state donor binding energy as a function layer thickness very sensitively depends on the magnitude of pressure and temperature. Also, we investigate the probability distributions to understand clearly electronic properties. The obtained results show that the existence of the pressure and temperature has great influence on the electronic and optical properties. (paper)

Cluster model of s-and p-shell ΛΛ hypernuclei

Indian Academy of Sciences (India)

The binding energy ( ) of the s- and p-shell hypernuclei are calculated variationally in the cluster model and multidimensional integrations are performed using Monte Carlo. A variety of phenomenological -core potentials consistent with the -core energies and a wide range of simulated s-state potentials are ...

Kinetic-energy density functional: Atoms and shell structure

International Nuclear Information System (INIS)

Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

1996-01-01

We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

Nondestructive pasteurization of shell eggs using radio frequency energy

Science.gov (United States)

Shell eggs are on the top of the list of the 10 riskiest foods regulated by the Food and Drug Administration and 352 outbreaks from 1990 to 2006 were linked to eggs. The goals of this study were to design and assemble an apparatus to apply RF energy to shell eggs and to develop a process for pasteur...

STUDY OF SHELL FOR ENERGY EFFICIENT OF SUSTAINABLE LOW-RISE BUILDING

Directory of Open Access Journals (Sweden)

DANISHEVSKYI V. V.

2016-03-01

Full Text Available The article presents the results of study the shell for energy-efficient environmental low-rise residential building, corresponding to the criteria of sustainable development in construction. Purpose. The purpose of the presented research is providing a study of parameters for shell of energy-efficient environmental low-rise buildings. Methodology. Research is carried out on the basis of an improved method for calculating the thermal characteristics of the external walling, as well as physical heat transfer simulation. Conclusion.The ratio between the thickness of external walling and the proportion of heat loss through them was determined, and also the heat loss through thermal "bridges" was studied. Originality. The limits for the optimum thickness of the external walling of ecological materials was analyzed, and it was offered solution for minimization of heat loss through the nodes of shell. Practical value.Recommendations are worked out on constructing of thermal shell at planning of energy-efficient low-rise residential buildings.

Multi-shell model of ion-induced nucleic acid condensation

Energy Technology Data Exchange (ETDEWEB)

Tolokh, Igor S. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Drozdetski, Aleksander V. [Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States); Pollack, Lois [School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853-3501 (United States); Baker, Nathan A. [Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Division of Applied Mathematics, Brown University, Providence, Rhode Island 02912 (United States); Onufriev, Alexey V. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States)

2016-04-21

We present a semi-quantitative model of condensation of short nucleic acid (NA) duplexes induced by trivalent cobalt(III) hexammine (CoHex) ions. The model is based on partitioning of bound counterion distribution around single NA duplex into “external” and “internal” ion binding shells distinguished by the proximity to duplex helical axis. In the aggregated phase the shells overlap, which leads to significantly increased attraction of CoHex ions in these overlaps with the neighboring duplexes. The duplex aggregation free energy is decomposed into attractive and repulsive components in such a way that they can be represented by simple analytical expressions with parameters derived from molecular dynamic simulations and numerical solutions of Poisson equation. The attractive term depends on the fractions of bound ions in the overlapping shells and affinity of CoHex to the “external” shell of nearly neutralized duplex. The repulsive components of the free energy are duplex configurational entropy loss upon the aggregation and the electrostatic repulsion of the duplexes that remains after neutralization by bound CoHex ions. The estimates of the aggregation free energy are consistent with the experimental range of NA duplex condensation propensities, including the unusually poor condensation of RNA structures and subtle sequence effects upon DNA condensation. The model predicts that, in contrast to DNA, RNA duplexes may condense into tighter packed aggregates with a higher degree of duplex neutralization. An appreciable CoHex mediated RNA-RNA attraction requires closer inter-duplex separation to engage CoHex ions (bound mostly in the “internal” shell of RNA) into short-range attractive interactions. The model also predicts that longer NA fragments will condense more readily than shorter ones. The ability of this model to explain experimentally observed trends in NA condensation lends support to proposed NA condensation picture based on the multivalent �

Local and global Casimir energies for a semitransparent cylindrical shell

International Nuclear Information System (INIS)

Cavero-Pelaez, Ines; Milton, Kimball A; Kirsten, Klaus

2007-01-01

The local Casimir energy density and the global Casimir energy for a massless scalar field associated with a λδ-function potential in a (3 + 1)-dimensional circular cylindrical geometry are considered. The global energy is examined for both weak and strong coupling, the latter being the well-studied Dirichlet cylinder case. For weak coupling, through O(λ 2 ), the total energy is shown to vanish by both analytic and numerical arguments, based both on Green's-function and zeta-function techniques. Divergences occurring in the calculation are shown to be absorbable by renormalization of physical parameters of the model. The global energy may be obtained by integrating the local energy density only when the latter is supplemented by an energy term residing precisely on the surface of the cylinder. The latter is identified as the integrated local energy density of the cylindrical shell when the latter is physically expanded to have finite thickness. Inside and outside the δ-function shell, the local energy density diverges as the surface of the shell is approached; the divergence is weakest when the conformal stress tensor is used to define the energy density. A real global divergence first occurs in O(λ 3 ), as anticipated, but the proof is supplied here for the first time; this divergence is entirely associated with the surface energy and does not reflect divergences in the local energy density as the surface is approached

Theoretical spectroscopy and the fp shell

International Nuclear Information System (INIS)

Poves, A.; Zuker, A.

1980-01-01

The recently developed quasiconfiguration method is applied to fp shell nuclei. Second order degenerate perturbation theory is shown to be sufficient to produce, for low lying states, the same results as large diagonalizations in the f(7/2)p(3/2)p(1/2)f(5/2)sup(n) full space. due to the operation of linked cluster mechanisms. Realistic interactions with minimal monopole changes are shown to be successful in reproducing spectra, binding energies, quadrupole moments and transition rates. Large shell model spaces are seen to exhibit typical many body behaviour. Quasiconfigurations allow insight into the underlying coupling schemes

Core electron binding energy shifts of AlBr3 and Al2Br6 vapor

International Nuclear Information System (INIS)

Mueller, Astrid M.; Plenge, Juergen; Leone, Stephen R.; Canton, Sophie E.; Rude, Bruce S.; Bozek, John D.

2006-01-01

The Al 2p and Br 3d inner-shell photoelectron spectra of aluminum tribromide monomer and dimer vapor were measured at 90 and 95 eV photon energy, respectively, to determine the core electron binding energies of the atoms in the two molecular species. While AlBr 3 has three identical Br atoms, Al 2 Br 6 exhibits four terminal and two bridging Br atoms. The species are identified by their distinct valence photoelectron spectra. Comparison of the observed Al 2p 1/2 and Al 2p 3/2 electron binding energies of AlBr 3 with those of Al 2 Br 6 shows that there is a chemical shift of (0.15 ± 0.03) eV to lower energy in the dimer. In Al 2 Br 6 , an assignment is proposed in which the Br 3d 3/2 and Br 3d 5/2 binding energies of terminal Br atoms are (1.18 ± 0.03) eV lower than those of bridging Br atoms. This assignment assumes that both types of Br atoms have similar cross-sections for ionization. With this result, the Br 3d 3/2 and Br 3d 5/2 binding energies of Br atoms in AlBr 3 are (0.81 ± 0.03) eV lower than those of bridging Br atoms of the dimer but (0.37 ± 0.03) eV higher than those of terminal Br atoms of the dimer. The obtained chemical shifts are considered in terms of the binding relations and electron density distributions in both molecules. Chemical shifts that are larger than a few hundred millielectron volts, as observed in the Al 2 Br 6 /AlBr 3 system, offer potential to study the dissociation dynamics of the dimer in a femtosecond visible or ultraviolet-pump/XUV-probe experiment

Active constrained layer damping treatments for shell structures: a deep-shell theory, some intuitive results, and an energy analysis

Science.gov (United States)

Shen, I. Y.

1997-02-01

This paper studies vibration control of a shell structure through use of an active constrained layer (ACL) damping treatment. A deep-shell theory that assumes arbitrary Lamé parameters 0964-1726/6/1/011/img1 and 0964-1726/6/1/011/img2 is first developed. Application of Hamilton's principle leads to the governing Love equations, the charge equation of electrostatics, and the associated boundary conditions. The Love equations and boundary conditions imply that the control action of the ACL for shell treatments consists of two components: free-end boundary actuation and membrane actuation. The free-end boundary actuation is identical to that of beam and plate ACL treatments, while the membrane actuation is unique to shell treatments as a result of the curvatures of the shells. In particular, the membrane actuation may reinforce or counteract the boundary actuation, depending on the location of the ACL treatment. Finally, an energy analysis is developed to determine the proper control law that guarantees the stability of ACL shell treatments. Moreover, the energy analysis results in a simple rule predicting whether or not the membrane actuation reinforces the boundary actuation.

Low-energy impact of adaptive cylindrical piezoelectric-composite shells

Energy Technology Data Exchange (ETDEWEB)

Saravanos, D.A. [University of Patras (United Kingdom). Dept. of Mechanical Engineering and Aeronautics; Christoforou, A.P. [Kuwait Univ. (Kuwait). Dept. of Mechanical Engineering

2002-04-01

A theoretical framework for analyzing low-energy impacts of laminated shells with active and sensory piezoelectric layers is presented, including impactor dynamics and contact law. The formulation encompasses a coupled piezoelectric shell theory mixing first order shear displacement assumptions and layerwise variation of electric potential. An exact in-plane Ritz solution for the impact of open cylindrical piezoelectric-composite shells is developed and solved numerically using an explicit time integration scheme. The active impact control problem of adaptive cylindrical shells with distributed curved piezoelectric actuators is addressed. The cases of optimized state feedback controllers and output feedback controllers using piezoelectric sensors are analyzed. Numerical results quantify the impact response of cylindrical shells of various curvatures including the signal of curved piezoelectric sensors. Additional numerical studies quantify the impact response of adaptive cylindrical panels and investigate the feasibility of actively reducing the impact force. (author)

Binding energies of cluster ions

International Nuclear Information System (INIS)

Parajuli, R.; Matt, S.; Scheier, P.; Echt, O.; Stamatovic, A.; Maerk, T.D.

2002-01-01

The binding energy of charged clusters may be measured by analyzing the kinetic energy released in the metastable decay of mass selected parent ions. Using finite heat bath theory to determine the binding energies of argon, neon, krypton, oxygen and nitrogen from their respective average kinetic energy released were carried out. A high-resolution double focussing two-sector mass spectrometer of reversed Nier-Johnson type geometry was used. MIKE ( mass-analysed ion kinetic energy) were measured to investigate decay reactions of mass-selected ions. For the inert gases neon (Ne n + ), argon (Ar n + ) and krypton (Kr n + ), it is found that the binding energies initially decrease with increasing size n and then level off at a value above the enthalpy of vaporization of the condensed phase. Oxygen cluster ions shown a characteristic dependence on cluster size (U-shape) indicating a change in the metastable fragmentation mechanism when going from the dimer to the decamer ion. (nevyjel)

Donor impurity binding energies of coaxial GaAs / Alx Ga1 - x As cylindrical quantum wires in a parallel applied magnetic field

Science.gov (United States)

Tshipa, M.; Winkoun, D. P.; Nijegorodov, N.; Masale, M.

2018-04-01

Theoretical investigations are carried out of binding energies of a donor charge assumed to be located exactly at the center of symmetry of two concentric cylindrical quantum wires. The intrinsic confinement potential in the region of the inner cylinder is modeled in any one of the three profiles: simple parabolic, shifted parabolic or the polynomial potential. The potential inside the shell is taken to be a potential step or potential barrier of a finite height. Additional confinement of the charge carriers is due to the vector potential of the axial applied magnetic field. It is found that the binding energies attain maxima in their variations with the radius of the inner cylinder irrespective of the particular intrinsic confinement of the inner cylinder. As the radius of the inner cylinder is increased further, the binding energies corresponding to either the parabolic or the polynomial potentials attain minima at some critical core-radius. Finally, as anticipated, the binding energies increase with the increase of the parallel applied magnetic field. This behaviour of the binding energies is irrespective of the particular electric potential of the nanostructure or its specific dimensions.

Semiphenomenological studies of the ground state binding energies of hypernuclei

International Nuclear Information System (INIS)

Mian, M.

1987-01-01

We show that the binding energies of /sub Λ/ 5 He and p-shell hypernuclei can be satisfactorily explained in the folding model approach using a density dependent effective ΛN interaction. Our analysis predicts a very reasonable value of the range of the ΛN interaction. The calculated value of B/sub Λ/ of /sub Λ/ 7 Li using the cluster model density for 6 Li and the best fit parameters of this potential supports the view that 6 Li possesses an α-d cluster structure. Using this potential we also determine the average size parameter (a 0 ) of the oscillator shell model density of nucleons in Nnot =Z core nuclei from fitting the B/sub Λ/ values of the corresponding hypernuclei. The effect of different forms of density distribution of core nuclei on the values of potential parameters is investigated and is found to be very small. As regards the form of density dependence, a rho/sup 2/3/ form is found to be the most appropriate for this purpose and is used throughout this work. Other forms do not give a satisfactory account of the data

Electronic Structure of Single- and Multiple-shell Carbon Fullerenes

OpenAIRE

Lin, Yeong-Lieh; Nori, Franco

1993-01-01

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on symmetry, to obtain the $\\pi$-state energy spectra of large fullerene cages: $C_{240}$, $C_{540}$, $C_{960}$, $C_{1500}$, $C_{2160}$ and $C_{2940}$. Our iteration technique reduces the dimensionality of the problem by more than one order of magnitude (factors of $\\...

Energy generation in convective shells of low mass, low metallicity stars

International Nuclear Information System (INIS)

Bazan, G.

1989-01-01

We report on the non-negligible energy generation from the 13 C neutron source and neutron capture reactions in low mass, low metallicity AGB stars. About 10 4 L circle-dot are generated within the thermal pulse convective shell by the combination of the 13 C(α, n) 16 O rate and the sum of the Y(Z,A)(n,γ)Y(Z,A + 1) reactions and beta decays. The inclusion of this energy source in an AGB thermal pulse evolution is shown to alter the evolution of the convective shell boundaries, and, hence, how the 13 C is ingested into the convective shell. Also, the duration of the pulse itself is reduced by the additional energy input. The nucleosynthetic consequences are discussed for these evolutionary changes. 17 refs., 5 figs

Measuring Intermolecular Binding Energies by Laser Spectroscopy.

Science.gov (United States)

Knochenmuss, Richard; Maity, Surajit; Féraud, Géraldine; Leutwyler, Samuel

2017-02-22

The ground-state dissociation energy, D0(S0), of isolated intermolecular complexes in the gas phase is a fundamental measure of the interaction strength between the molecules. We have developed a three-laser, triply resonant pump-dump-probe technique to measure dissociation energies of jet-cooled M•S complexes, where M is an aromatic chromophore and S is a closed-shell 'solvent' molecule. Stimulated emission pumping (SEP) via the S0→S1 electronic transition is used to precisely 'warm' the complex by populating high vibrational levels v" of the S0 state. If the deposited energy E(v") is less than D0(S0), the complex remains intact, and is then mass- and isomer-selectively detected by resonant two-photon ionization (R2PI) with a third (probe) laser. If the pumped level is above D0(S0), the hot complex dissociates and the probe signal disappears. Combining the fluorescence or SEP spectrum of the cold complex with the SEP breakoff of the hot complex brackets D0(S0). The UV chromophores 1-naphthol and carbazole were employed; these bind either dispersively via the aromatic rings, or form a hydrogen bond via the -OH or -NH group. Dissociation energies have been measured for dispersively bound complexes with noble gases (Ne, Kr, Ar, Xe), diatomics (N2, CO), alkanes (methane to n-butane), cycloalkanes (cyclopropane to cycloheptane), and unsaturated compounds (ethene, benzene). Hydrogen-bond dissociation energies have been measured for H2O, D2O, methanol, ethanol, ethers (oxirane, oxetane), NH3 and ND3.

Binding energy and single-particle energies in the 16O Region

International Nuclear Information System (INIS)

Fiase, J.O.; Sharma, L.K.

2004-01-01

In this paper we present the binding energy of 16 O together with single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Nijmegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.Our calculated binding energy, E B = - 127.8 MeV with r c = 0.241 fm compares well with the experimental binding energy, E B = - 127.6 MeV

Nuclear mass formula with the shell energies obtained by a new method

International Nuclear Information System (INIS)

Koura, H.; Tachibana, T.; Yamada, M.; Uno, M.

1998-01-01

Nuclear shapes and masses are estimated by a new method. The main feature of this method lies in estimating shell energies of deformed nuclei from spherical shell energies by mixing them with appropriate weights. The spherical shell energies are calculated from single-particle potentials, and, till now, two mass formulas have been constructed from two different sets of potential parameters. The standard deviation of the calculated masses from all the experimental masses of the 1995 Mass Evaluation is about 760 keV. Contrary to the mass formula by Tachibana, Uno, Yamada and Yamada in the 1987-1988 Atomic Mass Predictions, the present formulas can give nuclear shapes and predict on super-heavy elements

NIF Double Shell outer/inner shell collision experiments

Science.gov (United States)

Merritt, E. C.; Loomis, E. N.; Wilson, D. C.; Cardenas, T.; Montgomery, D. S.; Daughton, W. S.; Dodd, E. S.; Desjardins, T.; Renner, D. B.; Palaniyappan, S.; Batha, S. H.; Khan, S. F.; Smalyuk, V.; Ping, Y.; Amendt, P.; Schoff, M.; Hoppe, M.

2017-10-01

Double shell capsules are a potential low convergence path to substantial alpha-heating and ignition on NIF, since they are predicted to ignite and burn at relatively low temperatures via volume ignition. Current LANL NIF double shell designs consist of a low-Z ablator, low-density foam cushion, and high-Z inner shell with liquid DT fill. Central to the Double Shell concept is kinetic energy transfer from the outer to inner shell via collision. The collision determines maximum energy available for compression and implosion shape of the fuel. We present results of a NIF shape-transfer study: two experiments comparing shape and trajectory of the outer and inner shells at post-collision times. An outer-shell-only target shot measured the no-impact shell conditions, while an `imaging' double shell shot measured shell conditions with impact. The `imaging' target uses a low-Z inner shell and is designed to perform in similar collision physics space to a high-Z double shell but can be radiographed at 16keV, near the viable 2DConA BL energy limit. Work conducted under the auspices of the U.S. DOE by LANL under contract DE-AC52-06NA25396.

Predictable Particle Engineering: Programming the Energy Level, Carrier Generation, and Conductivity of Core-Shell Particles.

Science.gov (United States)

Yuan, Conghui; Wu, Tong; Mao, Jie; Chen, Ting; Li, Yuntong; Li, Min; Xu, Yiting; Zeng, Birong; Luo, Weiang; Yu, Lingke; Zheng, Gaofeng; Dai, Lizong

2018-06-20

Core-shell structures are of particular interest in the development of advanced composite materials as they can efficiently bring different components together at nanoscale. The advantage of this structure greatly relies on the crucial design of both core and shell, thus achieving an intercomponent synergistic effect. In this report, we show that decorating semiconductor nanocrystals with a boronate polymer shell can easily achieve programmable core-shell interactions. Taking ZnO and anatase TiO 2 nanocrystals as inner core examples, the effective core-shell interactions can narrow the band gap of semiconductor nanocrystals, change the HOMO and LUMO levels of boronate polymer shell, and significantly improve the carrier density of core-shell particles. The hole mobility of core-shell particles can be improved by almost 9 orders of magnitude in comparison with net boronate polymer, while the conductivity of core-shell particles is at most 30-fold of nanocrystals. The particle engineering strategy is based on two driving forces: catechol-surface binding and B-N dative bonding and having a high ability to control and predict the shell thickness. Also, this approach is applicable to various inorganic nanoparticles with different components, sizes, and shapes.

Surface energy effect on free vibration of nano-sized piezoelectric double-shell structures

Science.gov (United States)

Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Liu, Xiang-Lin

2018-01-01

Combining Goldenveizer-Novozhilov shell theory, thin plate theory and electro-elastic surface theory, the size-dependent vibration of nano-sized piezoelectric double-shell structures under simply supported boundary condition is presented, and the surface energy effect on the natural frequencies is discussed. The displacement components of the cylindrical nano-shells and annular nano-plates are expanded as the superposition of standard Fourier series based on Hamilton's principle. The total stresses with consideration of surface energy effect are derived, and the total energy function is obtained by using Rayleigh-Ritz energy method. The free vibration equation is solved, and the natural frequency is analyzed. In numerical examples, it is found that the surface elastic constant, piezoelectric constant and surface residual stress show different effects on the natural frequencies. The effect of surface piezoelectric constant is the maximum. The effect of dimensions of the double-shell under different surface material properties is also examined.

K-shell ionisation cross sections for W, Au and U by low velocity protons

International Nuclear Information System (INIS)

Castro Faria, N.V. de; Freire Junior, F.L.; Montenegro, E.C.; Pinho, A.G. de; Silveira, E.F. da.

1984-01-01

Proton-induced K-shell ionisation cross section for W, Au and U by low velocity protons were obtained from thick target measurements. For the first time the lowest incident energy reached a value less than 10 times the binding energy of the K-shell electron (less than 9 times in the case of Au). Possible errors are thoroughly examined and a comparison with other available experimental results and theoretical values is presented and discussed. (Author) [pt

Tuning upconversion through energy migration in core-shell nanoparticles

KAUST Repository

Wang, Feng; Deng, Renren; Wang, Juan; Wang, Qingxiao; Han, Yu; Zhu, Haomiao; Chen, Xueyuan; Liu, Xiaogang

2011-01-01

Photon upconversion is promising for applications such as biological imaging, data storage or solar cells. Here, we have investigated upconversion processes in a broad range of gadolinium-based nanoparticles of varying composition. We show that by rational design of a core-shell structure with a set of lanthanide ions incorporated into separated layers at precisely defined concentrations, efficient upconversion emission can be realized through gadolinium sublattice-mediated energy migration for a wide range of lanthanide activators without long-lived intermediary energy states. Furthermore, the use of the core-shell structure allows the elimination of deleterious cross-relaxation. This effect enables fine-tuning of upconversion emission through trapping of the migrating energy by the activators. Indeed, the findings described here suggest a general approach to constructing a new class of luminescent materials with tunable upconversion emissions by controlled manipulation of energy transfer within a nanoscopic region. © 2011 Macmillan Publishers Limited. All rights reserved.

Tuning upconversion through energy migration in core-shell nanoparticles

KAUST Repository

Wang, Feng

2011-10-23

Photon upconversion is promising for applications such as biological imaging, data storage or solar cells. Here, we have investigated upconversion processes in a broad range of gadolinium-based nanoparticles of varying composition. We show that by rational design of a core-shell structure with a set of lanthanide ions incorporated into separated layers at precisely defined concentrations, efficient upconversion emission can be realized through gadolinium sublattice-mediated energy migration for a wide range of lanthanide activators without long-lived intermediary energy states. Furthermore, the use of the core-shell structure allows the elimination of deleterious cross-relaxation. This effect enables fine-tuning of upconversion emission through trapping of the migrating energy by the activators. Indeed, the findings described here suggest a general approach to constructing a new class of luminescent materials with tunable upconversion emissions by controlled manipulation of energy transfer within a nanoscopic region. © 2011 Macmillan Publishers Limited. All rights reserved.

Electronic structure of single- and multiple-shell carbon fullerenes

International Nuclear Information System (INIS)

Lin, Y.; Nori, F.

1994-01-01

We study the electronic states of giant single-shell and the recently discovered nested multiple-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on symmetry, to obtain the π-state energy spectra of large fullerene cages: C 240 , C 540 , C 960 , C 1500 , C 2160 , and C 2940 . Our iteration technique reduces the size of the problem by more than one order of magnitude (factors of ∼12 and 20), while the symmetry-based approach reduces it by a factor of 10. We also find formulas for the highest occupied and lowest unoccupied molecular orbital energies of C 60n 2 fullerenes as a function of n, demonstrating a tendency towards a metallic regime for increasing n. For multiple-shell fullerenes, we analytically obtain the eigenvalues of the intershell interaction

Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters

International Nuclear Information System (INIS)

Northby, J.A.; Xie, J.

1989-01-01

It is widely believed that the lowest energy configurations for small rare gas clusters have icosahedral symmetry. This contrasts with the bulk crystal structures which have cuboctahedral fcc symmetry. It is of interest to understand the transition between this finite and bulk behavior. To model this transition in rare gas clusters we have undertaken optimization studies within the Lennard-Jones pair potential model. Using a combination of Monte Carlo and Partan Search optimization methods, the lowest energy relaxed structures of Lennard-Jones clusters having icosahedral and cuboctahedral symmetry were found. Studies were performed for complete shell clusters ranging in size from one shell having 13 atoms to 14 shells having 10,179 atoms. It was found that the icosahedral structures are lower in energy than the cuboctahedral structures for cluster sizes having 13 shells or fewer. Additional studies were performed using the more accurate Aziz-Chen [HFD-C] pair potential parameterized for argon. The conclusions appear to be relatively insensitive to the form of the potential. (orig.)

Extended fenske-hall calculation of inner-shell binding energies using ( Z + 1)-bazis sets: Sulfur-containing molecules

Science.gov (United States)

Zwanziger, Ch.; Zwanziger, H.; Szargan, R.; Reinhold, J.

1981-08-01

It is shown that the S1s and S2p binding energies and their chemical shifts in the molecules H 2S, SO 2, SF 6 and COS obtained with hole-state calculations using an extended Fenske-Hall method are in good agreement with experimental values if mixed ( Z + 1)-basis sets are applied.

78 FR 14779 - Application to Export Electric Energy; Shell Energy North America (US), L.P.

Science.gov (United States)

2013-03-07

... DEPARTMENT OF ENERGY [OE Docket No. EA-339-A] Application to Export Electric Energy; Shell Energy... its authority to transmit electric energy from the United States to Canada pursuant to section 202(e... transmit electric energy from the United States to Canada as a power marketer for a five-year term using...

78 FR 14778 - Application to Export Electric Energy; Shell Energy North America (US), L.P.

Science.gov (United States)

2013-03-07

... DEPARTMENT OF ENERGY [OE Docket No. EA-338-A] Application to Export Electric Energy; Shell Energy... its authority to transmit electric energy from the United States to Mexico pursuant to section 202(e... transmit electric energy from the United States to Mexico as a power marketer for a five-year term using...

Investigation of the structure change of atomic shells due to uranium ionization by the Dirac-Fock-Slater method

International Nuclear Information System (INIS)

Shchornak, G.

1979-01-01

The influence of outer vacancies in the atomic shells of uranium on the atomic shell structure is claculated by the Dirac-Fock-Slater method. It is found out that the energy of the X-ray transitions increases due to the detachment of the electrons with the lowest binding energies. The electron detachment from the subshells of the 4f level gives rise to negative energy shifts of the X-ray transitions.(author)

Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

International Nuclear Information System (INIS)

El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

2013-01-01

Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities

Mass measurements of 56-57Cr and the question of shell reincarnation at N = 32

International Nuclear Information System (INIS)

Guenaut, C; Audi, G; Beck, D

2005-01-01

Binding energies determined with high accuracy provide smooth derivatives of the mass surface for analysis of shell and pairing effects. Measurements with the Penning trap mass spectrometer ISOLTRAP at CERN-ISOLDE were made for 56-57 Cr for which an accuracy of 4 x 10 -8 was achieved. Analysis of the mass surface for the supposed new N = 32 shell closure rather indicates a sub-shell closure, but of a different nature than known cases such as 94 Sr

Mass measurements of 56-57Cr and the question of shell reincarnation at N = 32

Science.gov (United States)

Guénaut, C.; Audi, G.; Beck, D.; Blaum, K.; Bollen, G.; Delahaye, P.; Herfurth, F.; Kellerbauer, A.; Kluge, H.-J.; Lunney, D.; Schwarz, S.; Schweikhard, L.; Yazidjian, C.

2005-10-01

Binding energies determined with high accuracy provide smooth derivatives of the mass surface for analysis of shell and pairing effects. Measurements with the Penning trap mass spectrometer ISOLTRAP at CERN-ISOLDE were made for 56-57Cr for which an accuracy of 4 × 10-8 was achieved. Analysis of the mass surface for the supposed new N = 32 shell closure rather indicates a sub-shell closure, but of a different nature than known cases such as 94Sr.

Mass measurements of $^{56-57}$Cr and the question of shell reincarnation at $N = 32$

CERN Document Server

Guenaut, Celine; Beck, D; Blaum, Klaus; Bollen, Georg; Delahaye, P; Herfurth, F; Kellerbauer, A G; Kluge, H J; Lunney, M D; Schwarz, S; Schweikhard, L; Yazidjian, C

2005-01-01

Binding energies determined with high accuracy provide smooth derivatives of the mass surface for analysis of shell and pairing effects. Measurements with the Penning trap mass spectrometer ISOLTRAP at CERN-ISOLDE were made for $^{56-57}$Cr for which an accuracy of $4 \\times 10^{-8}$ was achieved. Analysis of the mass surface for the supposed new $N = 32$ shell closure rather indicates a sub-shell closure, but of a different nature than known cases such as $^{94}$Sr.

Effect of temperature on energy potential of pyrolysis products from oil palm shells

Directory of Open Access Journals (Sweden)

Lina María Romero Millán

2016-06-01

Full Text Available Context: Taking into account that near 220 000 tons of oil palm shells are produced every year in Colombia, as a waste of the Elaeis Guineensis palm oil transformation process, the aim of this work is to determine the energy potential of oil palm shells, when transformed through slow pyrolysis process. Methods: Using a fixed bed lab scale reactor, different oil palm shells pyrolysis tests were performed between 300°C and 500°C. The effect of the temperature in the process product yield and in the energy content of produced solids and gases were analyzed. Results: With a maximum mass yield of 50%, the char is considered the main product of oil palm shells pyrolysis, containing up to 73% of the raw biomass energy. The heating value of char raised with the temperature, from 29,6 MJ/kg at 300°C to 31,34 MJ/kg at 500°C. Moreover, the gas produced in the established temperature range had up to 13% of the energy content of the raw biomass, with a heating value near 12,5 MJ/m3. Conclusions: According to the results, slow pyrolysis can be considered an interesting process for the valorization of residual biomass as oil palm shells, through the production of solids and gases that can be used as fuels, or as precursor of other value-added products.

Prediction of mass excess, β-decay energy and neutron separation energy from the atomic mass formula with empirical shell terms

International Nuclear Information System (INIS)

Ando, Yoshihira; Uno, Masahiro; Yamada, Masami

1983-02-01

Recently we proposed two types of atomic mass formula (constant-shell-term formula, linear-shell-term formula). With use of these formulas, we calculate and tabulate mass excesses, neutron separation energies, and β-decay energies (β-decay and/or electron capture) for about 5000 nuclides. The mass excess values and their errors in the 1977 atomic mass evaluation by A.H. Wapstra and K. Bos which we used in constructing our formulas, are also tabulated for reference. The constant-shell-term formula is fitted to 1468 input mass data with the standard deviation of 626 keV and the linear-shell-term formula with 394 keV

Prediction of mass excess, #betta#-decay energy and neutron separation energy from the atomic mass formula with empirical shell terms

International Nuclear Information System (INIS)

Ando, Yoshihira; Uno, Masahiro; Yamada, Masami.

1983-02-01

Recently we proposed two types of atomic mass formula (constant-shell-term formula, linear-shell-term formula). With use of these formulas, we calculate and tabulate mass excesses, neutron separation energies, and #betta#-decay energies (#betta# - -decay and/or electron capture) for about 5000 nuclides. The mass excess values and their errors in the 1977 atomic mass evaluation by A.H. Wapstra and K. Bos which we used in constructing our formulas, are also tabulated for reference. The constant-shell-term formula is fitted to 1468 input mass data with the standard deviation of 626 keV and the linear-shell-term formula with 394 keV. (author)

Quark-Pauli effects in s-shell {Lambda} hypernuclei

Energy Technology Data Exchange (ETDEWEB)

Nemura, Hidekatsu; Suzuki, Yasuyuki [Niigata Univ. (Japan)

1998-07-01

To make clear the differences between the singlet and triplet forces in {Lambda}N interaction, we investigate that how {Lambda}N interaction is concerned with the binding energies of s-shell {Lambda} hypernuclei, using through the effective forces. We shape the effective {Lambda}N potential to reproduce both the experimental binding energies of three- and four-body {Lambda} hypernuclei. It gives the maximal numbers of phase shift of the 31-32 and 19-20 (in degree) in the {Lambda}N scattering at {sup 1}S{sub 0} and {sup 3}S{sub 1} states, respectively. In the case of five-body system, {sub {Lambda}}{sup 5}He, we conclude that the quark Pauli effect is crucial. (author)

Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

Energy Technology Data Exchange (ETDEWEB)

El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Special mathematics, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)

2013-10-15

Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities.

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

Science.gov (United States)

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

2015-06-09

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

How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

Science.gov (United States)

2016-01-01

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

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.

Skyrmions with low binding energies

International Nuclear Information System (INIS)

Gillard, Mike; Harland, Derek; Speight, Martin

2015-01-01

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

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.

M-shell ionization of heavy elements by 0.1-1.0 MeV/amu 1,2H and 3,4He ions

International Nuclear Information System (INIS)

Pajek, M.; Banas, D.; Braziewicz, J.; Czarnota, M.; Bienkowski, A.; Jaskola, M.; Korman, A.; Trautmann, D.; Lapicki, G.

2006-01-01

The M-shell ionization in high-Z atoms by low-energy light 1 1 H, 1 2 H, 2 3 He, and 2 4 He ions have been studied systematically in the energy range 0.1-1.0 MeV/amu in order to verify the available theoretical approaches describing the M-shell ionization by charged particles in asymmetric collisions. The present low-energy data, combined with our earlier results reported for M-shell ionization by hydrogen and helium ions for higher energies, form a systematic experimental basis to test the theoretical predictions of M-shell ionization based on the plane-wave Born approximation (PWBA), the semiclassical approximation (SCA), and the binary-encounter approximation (BEA). In the PWBA based approaches the energy loss (E), Coulomb deflection (C), perturbed stationary state (PSS), and relativistic (R) effects were considered within the ECPSSR theory and its recent modification, called the ECUSAR theory, in which a description of the PSS effect was corrected to account for the united- and separated-atom (USA) electron binding energy limits. In the SCA calculations with relativistic wave functions the binding effect was included only in the limiting cases of separated-atom and united-atom limits. Possible contribution of the electron capture, multiple ionization, and recoil ionization to the M-shell vacancy production, which is dominated for light ions impact by direct single ionization process, are also discussed. The universal scaling of measured M-shell x-ray production and ionization cross sections was investigated in detail. Using the present data the isotopic effect has been studied by comparing the measured M-shell ionization cross-section ratios for equal-velocity hydrogen 1 1 H and 1 2 H as well as helium 2 3 He and 2 4 He isotopes. In addition, the ratios of measured ionization cross sections for 1 2 H and 2 4 He were used to investigate the role of the binding effect. The present results are of practical importance for the application of particle-induced x

Binding energy effects in cascade evolution and sputtering

International Nuclear Information System (INIS)

Robinson, M.T.

1995-06-01

The MARLOWE model was extended to include a binding energy dependent on the local crystalline order, so that atoms are bound less strongly to their lattice sites near surfaces or associated damage. Sputtering and cascade evolution were studied on the examples of self-ion irradiations of Cu and Au monocrystals. In cascades, the mean binding energy is reduced ∼8% in Cu with little dependence on the initial recoil energy; in Au, it is reduced ∼9% at 1 keV and ∼15% at 100 keV. In sputtering, the mean binding energy is reduced ∼8% in Cu and ∼15% in Au with little energy dependence; the yields are increased about half as much. Most sites from which sputtered atoms originate are isolated in both metals. Small clusters of such sites occur in Cu, but there are some large clusters in Au, especially in [111] targets. There are always more large clusters with damage-dependent binding than with a constant binding energy, but only a few clusters are compact enough to be regarded as pits

Energy storage in ferroelectric polymer nanocomposites filled with core-shell structured polymer@BaTiO3 nanoparticles: understanding the role of polymer shells in the interfacial regions.

Science.gov (United States)

Zhu, Ming; Huang, Xingyi; Yang, Ke; Zhai, Xing; Zhang, Jun; He, Jinliang; Jiang, Pingkai

2014-11-26

The interfacial region plays a critical role in determining the electrical properties and energy storage density of dielectric polymer nanocomposites. However, we still know a little about the effects of electrical properties of the interfacial regions on the electrical properties and energy storage of dielectric polymer nanocomposites. In this work, three types of core-shell structured polymer@BaTiO3 nanoparticles with polymer shells having different electrical properties were used as fillers to prepare ferroelectric polymer nanocomposites. All the polymer@BaTiO3 nanoparticles were prepared by surface-initiated reversible-addition-fragmentation chain transfer (RAFT) polymerization, and the polymer shells were controlled to have the same thickness. The morphology, crystal structure, frequency-dependent dielectric properties, breakdown strength, leakage currents, energy storage capability, and energy storage efficiency of the polymer nanocomposites were investigated. On the other hand, the pure polymers having the same molecular structure as the shells of polymer@BaTiO3 nanoparticles were also prepared by RAFT polymerization, and their electrical properties were provided. Our results show that, to achieve nanocomposites with high discharged energy density, the core-shell nanoparticle filler should simultaneously have high dielectric constant and low electrical conductivity. On the other hand, the breakdown strength of the polymer@BaTiO3-based nanocomposites is highly affected by the electrical properties of the polymer shells. It is believed that the electrical conductivity of the polymer shells should be as low as possible to achieve nanocomposites with high breakdown strength.

Compression Characteristics and Energy Requirement of Briquettes Made from a Mixture of Corn Stover and Peanut Shells

Directory of Open Access Journals (Sweden)

Chunxiao Gong

2015-07-01

Full Text Available Corn stover and peanut shells are both abundantly available biomass feedstocks in China. To determine the compression characteristics and energy requirement of briquettes, mixtures of the corn stover and peanut shells were compressed under three different pressures (30, 60, and 90 MPa with three moisture contents (9%, 14%, and 19%, wet basis and five corn stover-peanut shell mixtures (0%-100%, 25%-75%, 50%-50%, 75%-25%, and 100%-0% by mass. The results showed that applied pressure, moisture content, and the corn stover-peanut shell mixture all significantly affected briquette density and specific energy consumption. The density of the briquette ranged from 646 to 1052 kg/m3 and the specific energy consumption varied from 6.6 to 25.1 MJ/t. A moisture content of 9% was found to be better for the compression of the corn stover and peanut shells mixture. Adding peanut shells to the corn stover improved briquette density and reduced the specific energy consumption. Linear models were developed to describe the briquette density and the specific energy consumption. The briquette durability ranged from 57% to 94% and durable briquettes can be obtained when corn stover and peanut shells are compressed with the mixing ratio of 1:1 (50%-50% at moisture content of 9%.

Implicit ligand theory for relative binding free energies

Science.gov (United States)

Nguyen, Trung Hai; Minh, David D. L.

2018-03-01

Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.

Mass measurements of {sup 56-57}Cr and the question of shell reincarnation at N = 32

Energy Technology Data Exchange (ETDEWEB)

Guenaut, C [CSNSM-IN2P3/CNRS, Universite de Paris Sud, 91405 Orsay (France); Audi, G [CSNSM-IN2P3/CNRS, Universite de Paris Sud, 91405 Orsay (France); Beck, D [GSI, Planckstrasse 1, 64291 Darmstadt (Germany)] [and others

2005-10-01

Binding energies determined with high accuracy provide smooth derivatives of the mass surface for analysis of shell and pairing effects. Measurements with the Penning trap mass spectrometer ISOLTRAP at CERN-ISOLDE were made for {sup 56-57}Cr for which an accuracy of 4 x 10{sup -8} was achieved. Analysis of the mass surface for the supposed new N = 32 shell closure rather indicates a sub-shell closure, but of a different nature than known cases such as {sup 94}Sr.

K-shell ionization by antiprotons

International Nuclear Information System (INIS)

Mehler, G.; Mueller, B.; Greiner, W.; Soff, G.

1987-01-01

We present first calculations for the impact parameter dependence of K-shell ionization rates in anti pCu and in anti pAg collisions at various projectile energies. We show that the effect of the attractive Coulomb potential on the Rutherford trajectory and the anti-binding effect caused by the negative charge of the antiproton result in a considerable increase of the ionization probability. Total ionization cross-sections for proton and antiproton projectiles are compared with each other and with experimental ionization cross-sections for protons. (orig.)

Funnel metadynamics as accurate binding free-energy method

Science.gov (United States)

Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

2013-01-01

A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

International Nuclear Information System (INIS)

Frost, L.; Grisogono, A.M.; Weigold, E.

1987-08-01

The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

Science.gov (United States)

Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

2011-01-01

The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

Shell-Tunneling Spectroscopy of the Single-Particle Energy Levels of Insulating Quantum Dots

NARCIS (Netherlands)

Bakkers, E.P.A.M.; Hens, Z.; Zunger, A.; Franceschetti, A; Kouwenhoven, L.P.; Gurevich, L.; Vanmaekelbergh, D.

2001-01-01

The energy levels of CdSe quantum dots are studied by scanning tunneling spectroscopy. By varying the tip-dot distance, we switch from "shell-filling" spectroscopy (where electrons accumulate in the dot and experience mutual repulsion) to "shell-tunneling" spectroscopy (where electrons tunnel, one

Admixtures of shell and cluster states in 18F

International Nuclear Information System (INIS)

Sakuda, Toshimi; Nemoto, Fumiki; Nagata, Sinobu.

1976-01-01

The properties of the low-lying T=0 positive-parity levels in 18 F are shown to be well understood by considering admixtures of 2p shell-model states and ''4p-2h'' states with alpha-cluster structures. In order to represent the ''4p-2h'' states, α- 14 N cluster model is introduced. By this model, weak coupling features and coupling between shell and cluster states are well described. The binding energies of the ground 1 + and the lowest 3 + levels are reproduced by the couplings with the ''4p-2h'' cluster states. On the other hand, weak coupling features of ''4p-2h'' cluster states are disturbed to some extent. As a result, the energy spectrum, E2-transition rates and reduced α-widths of all T=0 positive-parity levels below 7 MeV excitation energy are systematically reproduced. (auth.)

Comparison of experimental and theoretical binding and transition energies in the actinide region

Energy Technology Data Exchange (ETDEWEB)

Krause, M. O.; NESTOR, JR., C. W. [OAK RIDGE NATIONAL LAB., TENN. (USA)

1977-11-15

The present status of experimental and theoretical binding and transition energy determinations is reviewed. Experimental data and the most recent theoretical predictions are compared for the energies of K..cap alpha../sub 1/ X-rays, M series X-rays, K-LL Auger electrons, K, L/sub 3/, M and N levels, and the 4f spin-orbit splitting. In addition, the K..cap alpha../sub 1/ and L/sub 3/ data are fitted by Moseley-type diagrams, and data on the shallow levels and the valence bands of actinide oxides are discussed. Comparison shows that the single-particle Dirac-Fock theory and the inclusion of quantum-electrodynamic contributions predicts energies of the innermost levels generally within the accuracy of data, that is in the order of magnitude of 1 eV. However, in the N, O... shells large deviations do occur presumably due to strong many-electron interactions. The inclusion of many-electron effects in the relativistic theory remains a challenge, as do experimental investigations affording an accuracy of better than 1 eV for the various electronic levels.

An Energy Decaying Scheme for Nonlinear Dynamics of Shells

Science.gov (United States)

Bottasso, Carlo L.; Bauchau, Olivier A.; Choi, Jou-Young; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

A novel integration scheme for nonlinear dynamics of geometrically exact shells is developed based on the inextensible director assumption. The new algorithm is designed so as to imply the strict decay of the system total mechanical energy at each time step, and consequently unconditional stability is achieved in the nonlinear regime. Furthermore, the scheme features tunable high frequency numerical damping and it is therefore stiffly accurate. The method is tested for a finite element spatial formulation of shells based on mixed interpolations of strain tensorial components and on a two-parameter representation of director rotations. The robustness of the, scheme is illustrated with the help of numerical examples.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Mann, Gregory W., E-mail: gmann@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Mesosphere, Inc., San Francisco, California 94105 (United States); Lee, Kyuho, E-mail: kyuholee@lbl.gov [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Synopsys, Inc., Mountain View, California 94043 (United States); Cococcioni, Matteo, E-mail: matteo.cococcioni@epfl.ch [Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Smit, Berend, E-mail: Berend-Smit@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion (Switzerland); Neaton, Jeffrey B., E-mail: jbneaton@lbl.gov [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2016-05-07

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

International Nuclear Information System (INIS)

Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo; Smit, Berend; Neaton, Jeffrey B.

2016-01-01

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO 2 -MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO 2 binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

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 fo...

On binding energy of trions in bulk materials

Science.gov (United States)

Filikhin, Igor; Kezerashvili, Roman Ya.; Vlahovic, Branislav

2018-03-01

We study the negatively T- and positively T+ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing Faddeev equation in configuration space. Results of calculations of the binding energies for T- are consistent with previous computational studies and are in reasonable agreement with experimental measurements, while the T+ is unbound for all considered cases. The mechanism of formation of the binding energy of trions is analyzed by comparing contributions of a mass-polarization term related to kinetic energy operators and a term related to the Coulomb repulsion of identical particles.

Binding energy of two-dimensional biexcitons

DEFF Research Database (Denmark)

Singh, Jai; Birkedal, Dan; Vadim, Lyssenko

1996-01-01

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

L-shell X-ray production of molybdenum and niobium induced by 1500–3500 keV Xe26+ ions

International Nuclear Information System (INIS)

Guo, Yipan; Yang, Zhihu; Song, Zhangyong; Xu, Qiumei; Chen, Jing; Yang, Bian

2013-01-01

L-shell X-ray production cross sections are measured for molybdenum and niobium target induced by Xe 26+ ions. The incident energy range varies from 1500 to 3500 keV. The experimental results are well reproduced by the binding-energy-modified binary encounter approximation model in the united-atom limit. In addition to target L-shell X-ray spectra, we also observe a weak spectrum which corresponds to the forbidden transition 3d → 2s from the projectiles

Solar energy: Shell buys up the shares of Siemens and E.ON in their joint-venture

International Nuclear Information System (INIS)

Anon.

2002-01-01

The anglo-Dutch petroleum firm Royal Dutch/Shell has announced its intention to buy up the shares of its German partners Siemens and E.ON in their joint-venture specialized in the solar energy. If the buying up is authorized by the proper authorities, the firm will be held at 100% by Shell. Shell intends indeed to invest 500 millions to 1 milliard of dollars on 5 years in the development of renewable energies. (O.M.)

Localized surface plasmon mediated energy transfer in the vicinity of core-shell nanoparticle

Energy Technology Data Exchange (ETDEWEB)

Shishodia, Manmohan Singh, E-mail: manmohan@gbu.ac.in; Juneja, Soniya [Department of Applied Physics, School of Vocational Studies and Applied Sciences, Gautam Buddha University, Greater Noida 201308 (India)

2016-05-28

Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. The theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.

Hartree-Fock calculation of nuclear binding energy of sodium isotopes

International Nuclear Information System (INIS)

Campi, X.; Flocard, H.

1975-01-01

Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

Exciton Binding Energy of Monolayer WS2

Science.gov (United States)

Zhu, Bairen; Chen, Xi; Cui, Xiaodong

2015-03-01

The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach to 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 0.71 +/- 0.01 eV around K valley in the Brillouin zone.

Effect of temperature on energy potential of pyrolysis products from oil palm shells

OpenAIRE

Lina María Romero Millán; María Alejandra Cruz Domínguez; Fabio Emiro Sierra Vargas

2016-01-01

Context: Taking into account that near 220 000 tons of oil palm shells are produced every year in Colombia, as a waste of the Elaeis Guineensis palm oil transformation process, the aim of this work is to determine the energy potential of oil palm shells, when transformed through slow pyrolysis process. Methods: Using a fixed bed lab scale reactor, different oil palm shells pyrolysis tests were performed between 300°C and 500°C. The effect of the temperature in the process product yield an...

Energy saving potential of long-term climate adaptive greenhouse shells

NARCIS (Netherlands)

Lee, C.; Costola, D.; Loonen, R.C.G.M.; Hensen, J.L.M.

2013-01-01

This paper describes yearly and monthly optimization of greenhouse shells. Simulations adopt a validated building energy simulation program, adapted and re-validated for simulation of commercial greenhouses, including a tomato crop model. The work focuses on multi-objective optimization of thermal

Predicting accurate absolute binding energies in aqueous solution

DEFF Research Database (Denmark)

Jensen, Jan Halborg

2015-01-01

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

Nuclear ground state properties and self-consistent calculations with the Skyrme interaction. II. S-D shell nuclei

International Nuclear Information System (INIS)

Flocard, H.

1975-04-01

Hartree-Fock results concerning the ground state properties of some S-D shell nuclei are discussed. Two different Skyrme interactions have been used. They both lead to good agreement with the experimental total binding energies, charge radii and multipole moments. In particular the observed prolate-oblate transitions occuring in the S-D shell are reproduced. The calculated spectroscopic factors are also shown to be consistent with experimental data [fr

Calculation of the Coulomb nuclear energy for the 1fsub(7/2) shell

International Nuclear Information System (INIS)

Kaminski, V.A.; Shpikovski, S.

1980-01-01

Calculated was the Coulomb energy for nuclei with half-filled 1fsub(7/2) shell i.e. for configurations, where quasiparticle basis can serve as a total basis for precise calculations. Presented are calculation results of vector and tensor components of the Coulomb energy for Ca-Se-Ti-V isobaric pairs, as well as experimental and theoretical values for the Coulomb displacements. To estimate the Coulomb energies used were wave functions of a Hamiltonian taking account of pair and quadrupole interactions. There is good agreement with experimental data. Quasiparticle consideration is useful for calculating matrix elements of half-filled shells and for the cases of such an isospin value, where the technique of genealogical coefficients becomes extremely cumbersome

K-shell x-ray production cross sections of selected elements Al to Ni for 4. 0 to 38. 0 MeV /sup 10/B ions. [Cross sections, 4. 0 to 38 MeV, binding energy, electron capture decay, PWBA, energy shifts, multiple ionization

Energy Technology Data Exchange (ETDEWEB)

Monigold, G.; McDaniel, F.D.; Duggan, J.L.; Mehta, R.; Rice, R.; Miller, P.D.

1976-01-01

K-Shell x-ray production cross sections for the target elements Sc, Ti, V, Mn, Fe, Co, and Ni were measured for incident /sup 10/B ions over the energy range 4.0 to 38.0 MeV. The cross section data were compared to the theoretical predictions of the binary encounter approximation (BEA); the plane wave born approximation (PWBA); and the PWBA modified to include corrections for increased binding energy (B), Coulomb deflection of the incident ion (C), orbital perturbation due to polarization (P), and relativistic effects (R). In addition, fluorescence yield variations (W/sub K/) and contributions to the cross sections from electron capture (EC) were included. It was found that the predictions of the fully modified PWBA with contributions from electron capture and fluorescence yield variations included provided the best fit to the experimental data over the entire energy range for each target element. The K..beta../K..cap alpha.. x-ray intensity ratios were compared to theoretical values that assume single hole ionization, and the x-ray energy shifts presented as a function of the energy of the incident ion. These two measurements provided confirmation of the occurrence of multiple ionization for /sup 10/B bombardment of target elements in the range 21 less than or equal to Z/sub 2/ less than or equal to 28.

An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

Science.gov (United States)

Pinnaduwage, Lal A.; Boiadjiev, Vassil I.; Hawk, John E.; Gehl, Anthony C.; Fernando, Gayanath W.; Rohana Wijewardhana, L. C.

2008-03-01

Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

Energy Technology Data Exchange (ETDEWEB)

Pinnaduwage, Lal A; Boiadjiev, Vassil I; Hawk, John E; Gehl, Anthony C [Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6122 (United States); Fernando, Gayanath W [Physics Department, University of Connecticut, Storrs, CT 06269 (United States); Wijewardhana, L C Rohana [Physics Department, University of Cincinnati, Cincinnati, OH 45221 (United States)

2008-03-12

Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

Energy dependence of photon-induced L shell x-ray intensity ratios in Ta and W

Energy Technology Data Exchange (ETDEWEB)

Shatendra, K; Allawadhi, K L; Sood, B S

1984-02-01

The L shell x-ray intensity ratios have been measured for the elements Ta and W by photoionization of L shell electrons in the photon energy region 14 <= E <= 44 keV. The experimental results are compared with those calculated at the photon energies used in the present measurements. The measured values show fairly good agreement with the calculated values within the experimental uncertainties. 11 references, 7 figures.

Dominant thermogravimetric signatures of lignin in cashew shell as compared to cashew shell cake.

Science.gov (United States)

Gangil, Sandip

2014-03-01

Dominant thermogravimetric signatures related to lignin were observed in cashew shell as compared to these signatures in cashew shell cake. The phenomenon of weakening of lignin from cashew shell to cashew shell cake was explained on the basis of changes in the activation energies. The pertinent temperature regimes responsible for the release of different constituents of both the bio-materials were identified and compared. The activation energies of cashew shell and cashew shell cake were compared using Kissinger-Akahira-Sunose method. Thermogravimetric profiling of cashew shell and cashew shell cake indicated that these were different kinds of bio-materials. Copyright © 2013 Elsevier Ltd. All rights reserved.

Shell energy scenarios to 2050. Signals and Signposts. An era of volatile transitions

International Nuclear Information System (INIS)

2011-01-01

For 40 years, Shell has drawn on its scenarios to enhance business decisions and its ability to respond to change. Our most recent scenarios also contributed positively to the global public debate on energy and the environment. But the financial crash, the deepest economic slump in 70 years, and a patchy and fragile recovery have changed the world dramatically. We must consider how these events may or may not have altered our energy outlooks. Signals and Signposts offers our best understanding about the changes brought by the global financial and economic crisis. Internally, we have been using Recession and Recovery scenarios since September 2008. The two outlooks (Severe-yet-Sharp and Deeper-and-Longer) have, so far, bracketed actual developments. We have also drawn on a supplementary but unlikely scenario, Depression 2.0. These scenarios continue to provide useful insights and we draw on them in this booklet. Despite the economic turbulence, the fundamental drivers and uncertainties explored in our Shell Energy Scenarios to 2050 remain fully relevant. Signals and Signposts highlights significant additional factors and should be read as a companion to our Scramble and Blueprints energy scenarios, which can be downloaded from www.shell.com/scenarios. An overview is in the Appendix.

Facile and controllable construction of vanadium pentoxide@conducting polymer core/shell nanostructures and their thickness-dependent synergistic energy storage properties

International Nuclear Information System (INIS)

Tong, Zhongqiu; Liu, Shikun; Li, Xingang; Ding, Yanbo; Zhao, Jiupeng; Li, Yao

2016-01-01

Graphical abstract: Here, we report a novel approach to prepare metal oxide@conducting polymer core/shell hybrids with controlled shell thickness and morphology, and the influence of PANI shell thickness on the electrochemical performance of V 2 O 5 @PANI core/shell hybrids is systematically investigated. Thickness-dependent synergistic electron transport, Li-ion diffusion distance, and shell mechanical strength mechanisms are proposed. - Highlights: • Thickness- and morphology-controlled V 2 O 5 /PANI core/shell hybrid nanofibers are fabricated. • The enhancement of energy storage performance of core/shell hybrids varies with the shell thickness. • Thickness-dependent synergistic electron transport, Li-ion diffusion distances, and shell mechanical strength mechanisms are proposed. - Abstract: Thickness- and morphology-controlled vanadium pentoxide/polyaniline (V 2 O 5 /PANI) core/shell hybrid nanofibers are fabricated by electropolymerization of PANI on V 2 O 5 nanofibers for enhanced energy storage. By simply adjusting the electrodeposition time, the thickness of the PANI shells can be controlled from 5 nm to 47 nm, and the morphology can be changed from coaxial to branched. The influence of shell thickness on the improved Li-ion storage performance of the V 2 O 5 /PANI core/shell nanofibers is systematically investigated, and this enhancement of charge capability and cycling stability strongly varies with the shell thickness. Thickness-dependent synergistic electron transport, Li-ion diffusion distances, and shell mechanical strength mechanisms are also proposed. These results provide meaningful references for developing new functional core/shell materials and high-performance energy storage composite materials.

Binding energies of hypernuclei and hypernuclear interactions

Energy Technology Data Exchange (ETDEWEB)

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

1996-05-01

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

Binding energies of hypernuclei and hypernuclear interactions

International Nuclear Information System (INIS)

Bodmer, A.R.; Univ. of Illinois, Chicago, IL; Murali, S.; Usmani, Q.N.

1996-01-01

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

Fermi energy dependence of the optical emission in core/shell InAs nanowire homostructures

Science.gov (United States)

Möller, M.; Oliveira, D. S.; Sahoo, P. K.; Cotta, M. A.; Iikawa, F.; Motisuke, P.; Molina-Sánchez, A.; de Lima, M. M., Jr.; García-Cristóbal, A.; Cantarero, A.

2017-07-01

InAs nanowires grown by vapor-liquid-solid (VLS) method are investigated by photoluminescence. We observe that the Fermi energy of all samples is reduced by ˜20 meV when the size of the Au nanoparticle used for catalysis is increased from 5 to 20 nm. Additional capping with a thin InP shell enhances the optical emission and does not affect the Fermi energy. The unexpected behavior of the Fermi energy is attributed to the differences in the residual donor (likely carbon) incorporation in the axial (low) and lateral (high incorporation) growth in the VLS and vapor-solid (VS) methods, respectively. The different impurity incorporation rate in these two regions leads to a core/shell InAs homostructure. In this case, the minority carriers (holes) diffuse to the core due to the built-in electric field created by the radial impurity distribution. As a result, the optical emission is dominated by the core region rather than by the more heavily doped InAs shell. Thus, the photoluminescence spectra and the Fermi energy become sensitive to the core diameter. These results are corroborated by a theoretical model using a self-consistent method to calculate the radial carrier distribution and Fermi energy for distinct diameters of Au nanoparticles.

Dossier Shell Eco-Marathon; Dossier Shell Eco-Marathon

Energy Technology Data Exchange (ETDEWEB)

Matla, P.

2012-05-15

Three articles address subjects concerning the annual race with highly energy efficient cars: the Shell Eco-Marathon. [Dutch] In 3 artikelen wordt aandacht besteed aan de ontwerpen voor de jaarlijkse race met superzuinige auto's, de Shell Eco-Marathon.

Investigations of the valence-shell excitations of molecular ethane by high-energy electron scattering

Science.gov (United States)

Xu, Wei-Qing; Xu, Long-Quan; Qi, De-Guang; Chen, Tao; Liu, Ya-Wei; Zhu, Lin-Fan

2018-04-01

The differential cross sections and generalized oscillator strengths for the low-lying excitations of the valence-shell 1eg orbital electron in ethane have been measured for the first time at a high incident electron energy of 1500 eV and a scattering angular range of 1.5°-10°. A weak feature, termed X here, with a band center of about 7.5 eV has been observed, which was also announced by the previous experimental and theoretical studies. The dynamic behaviors of the generalized oscillator strengths for the 3s (8.7 eV), 3s+3p (9.31 eV, 9.41 eV), and X (˜7.5 eV) transitions on the momentum transfer squared have been obtained. The integral cross sections of these transitions from their thresholds to 5000 eV have been obtained with the aid of the BE-scaling (B is the binding energy and E is the excitation energy) method. The optical oscillator strengths of the above transitions determined by extrapolating their generalized oscillator strengths to the limit of the squared momentum transfer K2 → 0 are in good agreement with the ones from the photoabsorption spectrum [J. W. Au et al., Chem. Phys. 173, 209 (1993)], which indicates that the present differential cross sections, generalized oscillator strengths, and integral cross sections can serve as benchmark data.

Metastable Innershell Molecular State (MIMS II: K-shell X-ray satellites in heavy ion impact on solids

Directory of Open Access Journals (Sweden)

Young K. Bae

2014-01-01

Full Text Available Metastable Innershell Molecular State (MIMS, an innershell-bound ultra-high-energy molecule, was previously proposed to explain a ∼40% efficiency of soft-X-ray generation in ∼0.05 keV/amu nanoparticle impact on solids. Here, the MIMS model has been extended and applied to interpreting the experimental K-shell X-ray satellite spectra for more than 40 years in keV-MeV/amu heavy-ion impact on solids. The binding energies of the K-shell MIMS of elements from Al to Ti were determined to be 80–200 eV. The successful extension of the model to the K-shell MIMS confirms that all elements in the periodic table and their combinations are subjected to the MIMS formation.

Facile and low energy consumption synthesis of microencapsulated phase change materials with hybrid shell for thermal energy storage

Science.gov (United States)

Wang, Hao; Zhao, Liang; Chen, Lijie; Song, Guolin; Tang, Guoyi

2017-12-01

We designed a photocurable pickering emulsion polymerization to create microencapsulated phase change materials (MicroPCM) with polymer-silica hybrid shell. The emulsion was stabilized by modified SiO2 particles without any surfactant or dispersant. The polymerization process can be carried out at ambient temperature only for 5 min ultraviolet radiation, which is a low-energy procedure. The resultant capsules were shown a good core-shell structure and uniform in size. The surface of the microcapsules was covered by SiO2 particles. According to the DSC and TGA examinations, the microcapsules has good thermal energy storage-release performance, enhanced thermal reliability and thermal stability. When ratio of MMA/n-octadecane was 1.5/1.5. The encapsulation efficiency of the microcapsules reached 62.55%, accompanied with 122.31 J/g melting enthalpy. The work is virtually applicable to the construction of a wide variety of organic-inorganic hybrid shell MicroPCM. Furthermore, with the application of this method, exciting opportunities may arise for realizing rapid, continuous and large-scale industrial preparation of MicroPCM.

Zero-point energies in the two-center shell model

International Nuclear Information System (INIS)

Reinhard, P.G.

1975-01-01

The zero-point energies (ZPE) contained in the potential-energy surfaces (PES) of a two-center shell model are evaluated. For the c.m. motion of the system as a whole the kinetic ZPE was found to be negligible, whereas it varies appreciably for the rotational and oscillation modes (about 5-9MeV). For the latter two modes the ZPE also depends sensitively on the changing pairing structure, which can induce strong local fluctuations, particularly in light nuclei. The potential ZPE is very small for heavy nuclei, but might just become important in light nuclei. (Auth.)

Separable expansions of the NN t-matrix via exact half off the energy shell methods

International Nuclear Information System (INIS)

Pisent, G.; Amos, K.; Dortmans, P.J.

1992-01-01

Recently a method was proposed by which one can obtain rank 1 (for uncoupled channels) and rank 2 (for coupled channels), energy dependent t-matrix representations which are exact on- and half off of the energy shell. Fully off shell, this representation, though accurate at low energies, is flawed. For uncoupled channels, if the phase shift passes through zero, the representation has a pathology. Two methods which overcome this are investigated one due to Haberzettl which was extended to coupled channels, and the second which is based upon selective combination of the elements of Sturmian expansions. All methods of separation over a range of energies up to 250 MeV for the 1 S 0 and 3 S 1 channels are compared with the Paris interaction. Special attention is paid to the convergence of the higher order Haberzettl expansion and to the comparison of the extended methods for energies around the zero phase shift pathology for the 1 S 0 channel. The method describes well the fully off-shell properties of the t-matrices up to quite high energies, while keeping the rank of the separation as low as possible in order to be used in three or more body calculations. 39 refs., 10 figs

Multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution as a mechanism to generate intermediate band energy levels

Science.gov (United States)

Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.

2017-04-01

In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.

Integrating water exclusion theory into βcontacts to predict binding free energy changes and binding hot spots

Science.gov (United States)

2014-01-01

Background Binding free energy and binding hot spots at protein-protein interfaces are two important research areas for understanding protein interactions. Computational methods have been developed previously for accurate prediction of binding free energy change upon mutation for interfacial residues. However, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results This work proposes a new method, βACV ASA , to predict the change of binding free energy after alanine mutations. βACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector (ACV). A β contact between two atoms is a direct contact without being interrupted by any other atom between them. A β contact’s potential contribution to protein binding is also supposed to be inversely proportional to its ASA to follow the water exclusion hypothesis of binding hot spots. Tested on a dataset of 396 alanine mutations, our method is found to be superior in classification performance to many other methods, including Robetta, FoldX, HotPOINT, an ACV method of β contacts without ASA integration, and ACV ASA methods (similar to βACV ASA but based on distance-cutoff contacts). Based on our data analysis and results, we can draw conclusions that: (i) our method is powerful in the prediction of binding free energy change after alanine mutation; (ii) β contacts are better than distance-cutoff contacts for modeling the well-organized protein-binding interfaces; (iii) β contacts usually are only a small fraction number of the distance-based contacts; and (iv) water exclusion is a necessary condition for a residue to become a binding hot spot. Conclusions βACV ASA is designed using the advantages of both β contacts and water exclusion. It is an excellent tool to predict binding free energy changes and binding hot spots after alanine mutation. PMID:24568581

Molecular effects in carbon K-shell Auger-electron production by 0.6-2.0 MeV protons and extraction of an atomic cross section

International Nuclear Information System (INIS)

McDaniel, F.D.; Lapicki, G.

1987-01-01

Carbon K-shell Auger-electron production cross sections are reported for 0.6-2.0 MeV protons incident on CH 4 (methane), C 2 H 2 (acetylene), C 2 H 4 (ethylene), C 2 H 6 (ethane), n-C 4 H 10 (normal butane), i-C 4 H 10 (isobutane), C 6 H 6 (benzene), CO (carbon monoxide), and CO 2 (carbon dioxide). A constant-energy mode 45 0 parallel-plate electrostatic analyzer was used for detection of Auger electrons. The carbon KLL Auger-electron cross sections for all molecules were found to be lower than that found for CH 4 by 9-23%. All carbon KLL Auger-electron data could be brought into agreement when corrected for the chemical shift of the carbon K-shell binding energy in molecules and for intramolecular scattering. KLL Auger-electron production cross sections are compared to first Born and ECPSSR theories and show good agreement with both after the chemical shift of the carbon K-shell binding energy in molecules and the effects of intramolecular scattering are considered. (orig.)

Perturbation method for calculating impurity binding energy in an ...

Indian Academy of Sciences (India)

Nilanjan Sil

2017-12-18

Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...

Enhanced energy storage and suppressed dielectric loss in oxide core-shell-polyolefin nanocomposites by moderating internal surface area and increasing shell thickness

Energy Technology Data Exchange (ETDEWEB)

Fredin, Lisa A.; Li, Zhong; Ratner, Mark A.; Marks, Tobin J. [Department of Chemistry Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Lanagan, Michael T. [Center for Dielectric Studies, Materials Research Institute, The Pennsylvania State University, University Park, PA 16802-4800 (United States)

2012-11-20

Dielectric loss in metal oxide core/Al{sub 2}O{sub 3} shell polypropylene nanocomposites scales with the particle surface area. By moderating the interfacial surface area between the phases and using increasing shell thicknesses, dielectric loss is significantly reduced, and thus the energy stored within, and recoverable from, capacitors fabricated from these materials is significantly increased, to as high as 2.05 J/cm{sup 3}. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Stability of Thin Shell Wormholes in Born-Infeld Theory Supported by Polytropic Phantom Energy

Energy Technology Data Exchange (ETDEWEB)

Eid, Ali [Cairo University, Giza (Egypt)

2017-02-15

In the framework of the Darmois-Israel formalism, the dynamical equations of motion of spherically-symmetric thin-shell wormholes supported by a polytropic phantom energy in Einstein-Born-Infeld theory are constructed. A stability analysis of the spherically-symmetric thin-shell wormhole by using the standard potential method is carried out. The existence of stable, static solutions depends on the values of some parameters.

Analysis of experimental positron-molecule binding energies

International Nuclear Information System (INIS)

Danielson, J R; Surko, C M; Young, J A

2010-01-01

Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.

Using the fast fourier transform in binding free energy calculations.

Science.gov (United States)

Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

2018-04-30

According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Phosphorus Binding Sites in Proteins: Structural Preorganization and Coordination

DEFF Research Database (Denmark)

Gruber, Mathias Felix; Greisen, Per Junior; Junker, Märta Caroline

2014-01-01

to individual structures that bind to phosphate groups; here, we investigate a total of 8307 structures obtained from the RCSB Protein Data Bank (PDB). An analysis of the binding site amino acid propensities reveals very characteristic first shell residue distributions, which are found to be influenced...... by the characteristics of the phosphorus compound and by the presence of cobound cations. The second shell, which supports the coordinating residues in the first shell, is found to consist mainly of protein backbone groups. Our results show how the second shell residue distribution is dictated mainly by the first shell...

Polaron binding energy and effective mass in the GaAs film

International Nuclear Information System (INIS)

Wu Zhenhua; Yan Liangxing; Tian Qiang; Li Hua; Liu Bingcan

2012-01-01

The binding energy and effective mass of a polaron in a GaAs film deposited on the Al 0.3 Ga 0.7 As substrate are studied theoretically by using the fractional-dimensional space approach. Our calculations show that the polaron binding energy and mass shift decrease monotonously with increasing the film thickness. For the film thicknesses with L w ≤ 70Å and the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness influence the polaron binding energy and mass shift in the GaAs film. The polaron binding energy and mass shift increase monotonously with increasing the substrate thickness. For the film thickness with L w ≥ 70Å or the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness have no significant influence on the polaron binding energy and mass shift in the GaAs film deposited on the Al 0.3 Ga 0.7 As substrate.

Compton scattering of 145 keV gamma rays by K-shell electrons of silver

Energy Technology Data Exchange (ETDEWEB)

Acharya, V B; Singh, B; Ghumman, B S [Punjabi Univ., Patiala (India). Dept. of Physics

1981-01-01

Differential cross-sections for the incoherent scattering of 145 keV photons from K-shell electrons of silver are measured at scattering angles ranging from 30/sup 0/ to 150/sup 0/ to investigate the effect of electron binding on the scattering process in the low energy region. Measurements are made employing two NaI (Tl) scintillation spectrometers and a slow-fast coincidence circuit of resolving time 30 ns. The experimental results are compared with the available theoretical data. The total K-shell scattering cross-section is also estimated and is about 45% of the free electron cross-section.

Core-Shell Al-Polytetrafluoroethylene (PTFE) Configurations to Enhance Reaction Kinetics and Energy Performance for Nanoenergetic Materials.

Science.gov (United States)

Wang, Jun; Qiao, Zhiqiang; Yang, Yuntao; Shen, Jinpeng; Long, Zhang; Li, Zhaoqian; Cui, Xudong; Yang, Guangcheng

2016-01-04

The energy performance of solid energetic materials (Al, Mg, etc.) is typically restricted by a natural passivation layer and the diffusion-limited kinetics between the oxidizer and the metal. In this work, we use polytetrafluoroethylene (PTFE) as the fluorine carrier and the shielding layer to construct a new type of nano-Al based fuels. The PTFE shell not only prevents nano-Al layers from oxidation, but also assists in enhancing the reaction kinetics, greatly improving the stability and reactivity of fuels. An in situ chemical vapor deposition combined with the electrical explosion of wires (EEW) method is used to fabricate core-shell nanostructures. Studies show that by controlling the stoichiometric ratio of the precursors, the morphology of the PTFE shell and the energy performance can be easily tuned. The resultant composites exhibit superior energy output characters than that of their physically mixed Al/PTFE counterparts. This synthetic strategy might provide a general approach to prepare other high-energy fuels (Mg, Si). © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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...

Energy transfer in nanowire solar cells with photon-harvesting shells

KAUST Repository

Peters, C. H.

2009-01-01

The concept of a nanowire solar cell with photon-harvesting shells is presented. In this architecture, organic molecules which absorb strongly in the near infrared where silicon absorbs weakly are coupled to silicon nanowires (SiNWs). This enables an array of 7-μm -long nanowires with a diameter of 50 nm to absorb over 85% of the photons above the bandgap of silicon. The organic molecules are bonded to the surface of the SiNWs forming a thin shell. They absorb the low-energy photons and subsequently transfer the energy to the SiNWs via Förster resonant energy transfer, creating free electrons and holes within the SiNWs. The carriers are then separated at a radial p-n junction in a nanowire and extracted at the respective electrodes. The shortness of the nanowires is expected to lower the dark current due to the decrease in p-n junction surface area, which scales linearly with wire length. The theoretical power conversion efficiency is 15%. To demonstrate this concept, we measure a 60% increase in photocurrent from a planar silicon-on-insulator diode when a 5 nm layer of poly[2-methoxy-5-(2′ -ethyl-hexyloxy)-1,4-phenylene vinylene is applied to the surface of the silicon. This increase is in excellent agreement with theoretical predictions. © 2009 American Institute of Physics.

The congruence energy: A contribution to nuclear masses and deformation energies

International Nuclear Information System (INIS)

Myers, W.D.; Swiatecki, W.J.

1995-06-01

The difference between measured binding energies and those calculated using a shell- and pairing-corrected Thomas-Fermi model can be described approximately by C(I) = -10exp(-4.2|I|) MeV. The authors' interpretation of this extra binding is in terms of the granularity of quantal nucleonic density distributions, which leads to a stronger interaction for a neutron and proton with congruent nodal structures of their wave functions. The predicted doubling of this congruence energy in fission is supported by an analysis of measured fission barriers and by a study of wave functions in a dividing Hill-Wheeler box potential. A semi-empirical formula for the shape-dependent congruence energy is described

Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

DEFF Research Database (Denmark)

Lyalin, Andrey; Solov'yov, Ilia; Solov'yov, Andrey V.

2007-01-01

that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters......The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly...... charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated...

Alternate Energy Sources for Thermalplastic Binding Agent Consolidation

Energy Technology Data Exchange (ETDEWEB)

Frame, B.J.

1999-01-01

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

An Energy Conservation Approach to Adsorbate-Induced Surface Stress and the Extraction of Binding Energy Using Nanomechanics

Energy Technology Data Exchange (ETDEWEB)

Pinnaduwage, Lal A [ORNL; Boiadjiev, Vassil I [ORNL; Fernando, G. W. [University of Connecticut, Storrs; Hawk, J. E. [Oak Ridge National Laboratory (ORNL); Wijewardhana, L.C. R. [University of Cincinnati; Gehl, Anthony C [ORNL

2008-01-01

Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.

Large-scale shell model calculations for the N=126 isotones Po-Pu

International Nuclear Information System (INIS)

Caurier, E.; Rejmund, M.; Grawe, H.

2003-04-01

Large-scale shell model calculations were performed in the full Z=82-126 proton model space π(Oh 9/2 , 1f 7/2 , Oi 13/2 , 2p 3/2 , 1f 5/2 , 2p 1/2 ) employing the code NATHAN. The modified Kuo-Herling interaction was used, no truncation was applied up to protactinium (Z=91) and seniority truncation beyond. The results are compared to experimental data including binding energies, level schemes and electromagnetic transition rates. An overall excellent agreement is obtained for states that can be described in this model space. Limitations of the approach with respect to excitations across the Z=82 and N=126 shells and deficiencies of the interaction are discussed. (orig.)

Off-shell CHY amplitudes

Energy Technology Data Exchange (ETDEWEB)

Lam, C.S., E-mail: Lam@physics.mcgill.ca [Department of Physics, McGill University, Montreal, Q.C., H3A 2T8 (Canada); Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Yao, York-Peng, E-mail: yyao@umich.edu [Department of Physics, The University of Michigan Ann Arbor, MI 48109 (United States)

2016-06-15

The Cachazo–He–Yuan (CHY) formula for on-shell scattering amplitudes is extended off-shell. The off-shell amplitudes (amputated Green's functions) are Möbius invariant, and have the same momentum poles as the on-shell amplitudes. The working principles which drive the modifications to the scattering equations are mainly Möbius covariance and energy momentum conservation in off-shell kinematics. The same technique is also used to obtain off-shell massive scalars. A simple off-shell extension of the CHY gauge formula which is Möbius invariant is proposed, but its true nature awaits further study.

EVOLUTION OF HIGH-ENERGY PARTICLE DISTRIBUTION IN MATURE SHELL-TYPE SUPERNOVA REMNANTS

Energy Technology Data Exchange (ETDEWEB)

Zeng, Houdun; Xin, Yuliang; Liu, Siming; Zhang, Shuinai [Key Laboratory of Dark Matter and Space Astronomy, Purple Mountain Observatory, Chinese Academy of Sciences, Nanjing 210008 (China); Jokipii, J. R. [University of Arizona, Tucson, Arizona, 85721 (United States); Zhang, Li, E-mail: zhd@pmo.ac.cn, E-mail: liusm@pmo.ac.cn [Key Laboratory of Astroparticle Physics of Yunnan Province, Kunming, 650091 (China)

2017-01-10

Multi-wavelength observations of mature supernova remnants (SNRs), especially with recent advances in γ -ray astronomy, make it possible to constrain energy distribution of energetic particles within these remnants. In consideration of the SNR origin of Galactic cosmic rays and physics related to particle acceleration and radiative processes, we use a simple one-zone model to fit the nonthermal emission spectra of three shell-type SNRs located within 2° on the sky: RX J1713.7−3946, CTB 37B, and CTB 37A. Although radio images of these three sources all show a shell (or half-shell) structure, their radio, X-ray, and γ -ray spectra are quite different, offering an ideal case to explore evolution of energetic particle distribution in SNRs. Our spectral fitting shows that (1) the particle distribution becomes harder with aging of these SNRs, implying a continuous acceleration process, and the particle distributions of CTB 37A and CTB 37B in the GeV range are harder than the hardest distribution that can be produced at a shock via the linear diffusive shock particle acceleration process, so spatial transport may play a role; (2) the energy loss timescale of electrons at the high-energy cutoff due to synchrotron radiation appears to be always a bit (within a factor of a few) shorter than the age of the corresponding remnant, which also requires continuous particle acceleration; (3) double power-law distributions are needed to fit the spectra of CTB 37B and CTB 37A, which may be attributed to shock interaction with molecular clouds.

Valence shell photoionization energies and cross-sections of NF sub 3 and PF sub 3

CERN Document Server

Jürgensen, A

2003-01-01

Relative outer valence shell ionization potentials and cross-sections were determined for the isostructural, Group 15, trifluorides NF sub 3 and PF sub 3 in the gas phase using synchrotron radiation. Excitation photon energies ranged from 70 to 160 eV. The experimental spectra were assigned and cross-sections analyzed with the aid of both MS-X alpha and ab initio calculations. Spectral differences in peak energies and relative intensities are related to structural and electronic differences between these two fluoride molecules. Valence shell ionization potentials were compared to calculated values obtained by several different methods. The partial photoionization cross-sections for each orbital were obtained as a function of excitation energy and compared to theoretical results obtained with the X alpha method.

Zero-point energies in the two-center shell model. II

International Nuclear Information System (INIS)

Reinhard, P.-G.

1978-01-01

The zero-point energy (ZPE) contained in the potential-energy surface of a two-center shell model (TCSM) is evaluated. In extension of previous work, the author uses here the full TCSM with l.s force, smoothing and asymmetry. The results show a critical dependence on the height of the potential barrier between the centers. The ZPE turns out to be non-negligible along the fission path for 236 U, and even more so for lighter systems. It is negligible for surface quadrupole motion and it is just on the fringe of being negligible for motion along the asymmetry coordinate. (Auth.)

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.

Subshell resolved L shell ionization of Bi and U induced by 16 - 45 keV electrons

International Nuclear Information System (INIS)

Rahangdale, Hitesh; Das, Pradipta K.; Saha, S.; Mitra, D.

2015-01-01

Electron induced inner-shell ionization is important for both fundamental and applied research. Ionization of outer atomic energy levels has been studied extensively than for inner levels. Knowledge of inner shell ionization cross sections is important in X-ray and Auger electron spectroscopy and in the fields of astrophysics, plasma physics, surface science and many more. At electron impact energies near the atomic binding energies the distortion of the wave functions from plane wave towards a spherical wave, due to the electrostatic field of the atoms, needs to be considered. The distorted wave Born approximation (DWBA) calculations, taking relativistic effects and exchange interaction into account, is used to estimate the K, L and M-shell ionization cross-section for the atoms. Earlier experiments on electron impact ionization studies focused mainly on K-shell ionization cross-section, while L and M-shell ionization data were hardly reported. A review of the existing L-shell ionization cross-section data shows that, while the X-ray production cross-sections by electron impact were reported quite a few times, the reporting of subshell resolved ionization cross-sections were rarely found near the ionization threshold region. In the present work, we have measured the X ray production cross-sections of different L lines of Bi and U induced by 16-45 keV electrons and converted the obtained values to the subshell specific ionization cross-sections. The experimental data are compared with the theoretical calculations based on the (DWBA) obtained from PENELOPE. To the best of our knowledge, the subshell resolved electron induced ionization cross-sections for the L-shell of Bi and U are reported here for the first time at the energy values near the corresponding ionization threshold. (author)

Measured energy dependence of L-shell photoelectric cross sections of lead in the energy region 17-50 keV

Energy Technology Data Exchange (ETDEWEB)

Arora, S K; Allawadhi, K L; Sood, B S [Punjabi Univ., Patiala (India). Nuclear Science Labs.

1980-08-28

The energy dependence of L-shell photoelectric cross sections for lead in the energy region 17-50 keV has been investigated. The method utilises external conversion x-rays as the source of photons and it yields relative rather than absolute cross sections, but is simpler and more accurate. The results show fairly good agreement with theory.

Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.

Science.gov (United States)

Ji, Wen-Xin; Xu, Wei; Schwarz, W H Eugen; Wang, Shu-Guang

2015-03-15

Lanthanide trihalide molecules LnX3 (X = F, Cl, Br, I) were quantum chemically investigated, in particular detail for Ln = Lu (lutetium). We applied density functional theory (DFT) at the nonrelativistic and scalar and SO-coupled relativistic levels, and also the ab initio coupled cluster approach. The chemically active electron shells of the lanthanide atoms comprise the 5d and 6s (and 6p) valence atomic orbitals (AO) and also the filled inner 4f semivalence and outer 5p semicore shells. Four different frozen-core approximations for Lu were compared: the (1s(2) -4d(10) ) [Pd] medium core, the [Pd+5s(2) 5p(6) = Xe] and [Pd+4f(14) ] large cores, and the [Pd+4f(14) +5s(2) 5p(6) ] very large core. The errors of LuX bonding are more serious on freezing the 5p(6) shell than the 4f(14) shell, more serious upon core-freezing than on the effective-core-potential approximation. The LnX distances correlate linearly with the AO radii of the ionic outer shells, Ln(3+) -5p(6) and X(-) -np(6) , characteristic for dominantly ionic Ln(3+) -X(-) binding. The heavier halogen atoms also bind covalently with the Ln-5d shell. Scalar relativistic effects contract and destabilize the LuX bonds, spin orbit coupling hardly affects the geometries but the bond energies, owing to SO effects in the free atoms. The relativistic changes of bond energy BE, bond length Re , bond force k, and bond stretching frequency vs do not follow the simple rules of Badger and Gordy (Re ∼BE∼k∼vs ). The so-called degeneracy-driven covalence, meaning strong mixing of accidentally near-degenerate, nearly nonoverlapping AOs without BE contribution is critically discussed. © 2015 Wiley Periodicals, Inc.

Metabolic Energy Demand Is Not Increased during Initial Shell Formation of Bivalves Exposed to Aragonite Undersaturation

Science.gov (United States)

Pan, F.; Frieder, C.; Applebaum, S.; Manahan, D. T.

2016-02-01

The Pacific oyster, Crassostrea gigas, is a major commercial species in global aquaculture. Ocean acidification is having a negative effect on larval production of this species, so the mechanisms of this impact are of considerable interest. Formation of new shell in C. gigas during the first 2-days post-fertilization results in a rapid six-fold increase in total mass. This period of early development has high sensitivity to changes in carbonate chemistry, in particular aragonite saturation state (Ω). An elevated energy cost for calcification at low Ω is often invoked as a mechanism. In this study, we characterized the developmental progression of first shell formation, total metabolic expenditure, and underlying biochemical processes of energy allocation during early development of C. gigas, under control (Ω >> 1) and undersaturated conditions (Ω pump activity (Na+, K+-ATPase) between the two treatments. We conclude that early development to the shelled-veliger larval stage does not require more energy at undersaturation. This finding helps constrain potential mechanisms of larval sensitivity to ocean acidification and narrows the focus for possible mitigation strategies for oyster aquaculture production.

Derivation of binding energies on the basis of fundamental nuclear theory

International Nuclear Information System (INIS)

Kouki, Tuomo.

1975-10-01

An attempt to assess the degree of consistency between the underlying ideas of two different approaches to nuclear energy relations is described. The fundamental approach in the form of density dependent Hartree-Fock theory, as well as the method of renormalizing shell model energies have both met with fair success. Whereas the former method is based on nuclear matter theory, the latter's central idea is to combine shell structure with an average liquid drop behaviour. The shell smoothing procedure employed there has been subject to intense theoretical study. Only little attention has been paid to the liquid drop aspect of the method. It is purposed to derive the liquid drop mass formula by means of a model force fitted to results of some nuclear matter calculations. Moreover, the force is tested by applying it to finite nuclei. Because of this, the present work could also be regarded as an attempt to find a very direct way of relating nuclear matter properties to those of finite nuclei. As the results in this respect are worse than expected, we conclude with a discussion of possible directions of improvement. (author)

Binding energy and single–particle Energies in the 16 0 region ...

African Journals Online (AJOL)

... single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Njimegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.

Faraday Wave Turbulence on a Spherical Liquid Shell

Science.gov (United States)

Holt, R. Glynn; Trinh, Eugene H.

1996-01-01

Millimeter-radius liquid shells are acoustically levitated in an ultrasonic field. Capillary waves are observed on the shells. At low energies (minimal acoustic amplitude, thick shell) a resonance is observed between the symmetric and antisymmetric thin film oscillation modes. At high energies (high acoustic pressure, thin shell) the shell becomes fully covered with high-amplitude waves. Temporal spectra of scattered light from the shell in this regime exhibit a power-law decay indicative of turbulence.

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

2016-04-15

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.

Highly stable supercapacitors with conducting polymer core-shell electrodes for energy storage applications

KAUST Repository

Xia, Chuan; Chen, Wei; Wang, Xianbin; Hedhili, Mohamed N.; Wei, Nini; Alshareef, Husam N.

2015-01-01

commercial application. Here, the development of nanostructured PAni-RuO2 core-shell arrays as electrodes for highly stable pseudocapacitors with excellent energy storage performance is reported. A thin layer of RuO2 grown by atomic layer deposition (ALD

Shell model truncation schemes for rotational nuclei

International Nuclear Information System (INIS)

Halse, P.; Jaqua, L.; Barrett, B.R.

1990-01-01

The suitability of the pair condensate approach for rotational states is studied in a single j = 17/2 shell of identical nucleons interacting through a quadrupole-quadrupole hamiltonian. The ground band and a K = 2 excited band are both studied in detail. A direct comparison of the exact states with those constituting the SD and SDG subspaces is used to identify the important degrees of freedom for these levels. The range of pairs necessary for a good description is found to be highly state dependent; S and D pairs are the major constituents of the low-spin ground band levels, while G pairs are needed for those in the γ-band. Energy spectra are obtained for each truncated subspace. SDG pairs allow accurate reproduction of the binding energy and K = 2 excitation energy, but still give a moment of inertia which is about 30% too small even for the lowest levels

Helping people build a better world? Barriers to more environmentally friendly energy production in China: the case of Shell

Energy Technology Data Exchange (ETDEWEB)

Buan, Inga Fritzen

2008-03-15

China's rapid industrialization and economic expansion are causing massive environmental damage, with consequences beyond the country's borders, especially due to the use of fossil fuels' effect on climate change. Shell China can contribute to making energy production, if not clean and sustainable, then cleaner and more sustainable by making existing energy production more environmentally friendly; by diversifying and developing alternative energy sources; and by creating precedence influencing others to follow in its footsteps. The first goal of this report is to identify and analyze changes that have happened in the Shell Group since the 1990s when energy companies started their 'greening' processes. These changed happened due to stricter environmental legislation, increased civil society pressure and media scrutiny. Changes on the global and headquarters level in a company do not, however, necessitate similar developments in its national and local level operations. The second goal is thus to analyze to which degree the changes in the Shell Group have had relevance for Shell China and whether barriers in the Chinese context influence its prospects to operate in a more environmentally friendly way. (author). 64 refs

Local functional derivative of the total energy and the shell structure in atoms and molecules

NARCIS (Netherlands)

Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

2003-01-01

The full and local Thomas–Fermi–Dirac energy functional derivatives are evaluated at Hartree–Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell

Thick-target method in the measurement of inner-shell ionization cross-sections by low-energy electron impact

International Nuclear Information System (INIS)

An, Z.; Wu, Y.; Liu, M.T.; Duan, Y.M.; Tang, C.H.

2006-01-01

In this paper, we have studied the thick-target method for the measurements of atomic inner-shell ionization cross-section or X-ray production cross-section by keV electron impact. We find that in the processes of electron impact on the thick targets, the ratios of the characteristic X-ray yields of photoelectric ionization by bremsstrahlung to the total characteristic X-ray yields are Z-dependent and shell-dependent, and the ratios also show the weak energy-dependence. In addition, in the lower incident energy region (i.e. U < 5-6), the contribution from the rediffusion effect and the secondary electrons can be negligible. In general, the thick-target method can be appropriately applied to the measurements of atomic inner-shell ionization cross-sections or X-ray production cross-sections by electron impact for low and medium Z elements in the lower incident electron energy (i.e. U < 5-6). The experimental accuracies by the thick-target method can reach to the level equivalent or superior to the accuracies of experimental data based on the thin-target method. This thick-target method has been applied to the measurement of K-shell ionization cross-sections of Ni element by electron impact in this paper

Pade approximants for the ground-state energy of closed-shell quantum dots

International Nuclear Information System (INIS)

Gonzalez, A.; Partoens, B.; Peeters, F.M.

1997-08-01

Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and large-density limits of the energy. We estimated that the maximum error, reached for intermediate densities, is less than ≤ 3%. Within that present approximation the ground-state is found to be unpolarized. (author). 21 refs, 3 figs, 2 tabs

Cadmium-free aqueous synthesis of ZnSe and ZnSe@ZnS core-shell quantum dots and their differential bioanalyte sensing potential

Science.gov (United States)

Mir, Irshad Ahmad; Rawat, Kamla; Bohidar, H. B.

2016-10-01

Herein we report a facile and cadmium-free approach to prepare water-soluble fluorescent ZnSe@ZnS core-shell quantum dots (QDs), using thioglycolic acid (TGA) ligand as a stabilizer and thiourea as a sulfur source. The optical properties and morphology of the obtained core-shell QDs were characterized by UV-vis and fluorescence spectroscopy, transmission electron microscopy (TEM), energy-dispersive x-ray analysis (EDX), x-ray diffraction (XRD), electrophoresis and dynamic light scattering (DLS) techniques. TEM analysis, and electrophoresis data showed that ZnSe core had an average size of 3.60 ± 0.12 nm and zeta potential of -38 mV; and for ZnSe@ZnS QDs, the mean size was 4.80 ± 0.20 nm and zeta potential was -45 mV. Compared to the core ZnSe QDs, the quantum yield of these core-shell structures was higher (13% versus 32%). These were interacted with five common bioanalytes such as, ascorbic acid, citric acid, oxalic acid, glucose and cholesterol which revealed fluorescence quenching due to concentration dependent binding of analytes to the core only, and core-shell QDs. The binding pattern followed the sequence: cholesterol ascorbic acid acid acid for ZnSe, and cholesterol acid ascorbic acid acid for core-shell QDs. Thus, enhanced binding was noticed for the analyte citric acid which may facilitate development of a fluorescence-based sensor based on the ZnSe core-only quantum dot platform. Further, the hydrophilic core-shell structure may find use in cell imaging applications.

Yolk-shell structured Sb@C anodes for high energy Na-ion batteries

Energy Technology Data Exchange (ETDEWEB)

Song, Junhua; Yan, Pengfei; Luo, Langli; Qi, Xingguo; Rong, Xiaohui; Zheng, Jianming; Xiao, Biwei; Feng, Shuo; Wang, Chongmin; Hu, Yong-Sheng; Lin, Yuehe; Sprenkle, Vincent L.; Li, Xiaolin

2017-10-01

Despite great advances in sodium-ion battery developments, the search for high energy and stable anode materials remains a challenge. Alloy or conversion-typed anode materials are attractive candidates of high specific capacity and low voltage potential, yet their applications are hampered by the large volume expansion and hence poor electrochemical reversibility and fast capacity fade. Here, we use antimony (Sb) as an example to demonstrate the use of yolk-shell structured anodes for high energy Na-ion batteries. The Sb@C yolk-shell structure prepared by controlled reduction and selective removal of Sb2O3 from carbon coated Sb2O3 nanoparticles can accommodate the Sb swelling upon sodiation and improve the structural/electrical integrity against pulverization. It delivers a high specific capacity of ~554 mAh•g-1, good rate capability (315 mhA•g-1 at 10C rate) and long cyclability (92% capacity retention over 200 cycles). Full-cells of O3-Na0.9[Cu0.22Fe0.30Mn0.48]O2 cathodes and Sb@C-hard carbon composite anodes demonstrate a high specific energy of ~130 Wh•kg-1 (based on the total mass of cathode and anode) in the voltage range of 2.0-4.0 V, ~1.5 times energy of full-cells with similar design using hard carbon anodes.

Energy spectra in $p$-shell $\\Lambda$ hypernuclei and $^{19}_{\\Lambda}\\textrm{F}$ and spin-dependent $\\Lambda N$ interactions

OpenAIRE

Kanada-En'yo, Yoshiko; Isaka, Masahiro; Motoba, Toshio

2018-01-01

Energy spectra of $0s$-orbit $\\Lambda$ states in $p$-shell $\\Lambda$ hypernuclei ($^{A}_\\Lambda Z$) and those in $^{19}_{\\Lambda}\\textrm{F}$ are studied with the microscopic cluster model and antisymmetrized molecular dynamics using the $G$-matrix effective $\\Lambda N$ ($\\Lambda NG$) interactions. Spin-dependent terms of the ESC08a version of the $\\Lambda NG$ interactions are tested and phenomenologically tuned to reproduce observed energy spectra in $p$-shell $^{A}_\\Lambda Z$. Spin-dependent...

Feasibility study of thermal processing of cacao shells with energy utilization. Haalbaarheidsstudie thermische verwerking cacaodop met energiebenutting

Energy Technology Data Exchange (ETDEWEB)

De Vries, R; Pfeiffer, A E [KEMA Milieu Technologie, Arnhem (Netherlands)

1994-05-27

A cacao factory in Zaanstad, Netherlands, produces cacao shells, which are applied as filling material in fodder. However, while the development of the market and environmental regulations are uncertain, the option to use cacao shells as an energy source to generate heat and/or electricity seems to be attractive. Attention is paid to the consequences of the combustion of cacao shells for which two variants are considered: (1) only heat production which covers the total heat demand; (2) combined generation of power and heat, which saves natural gas and electricity. Surplus power can be supplied to the grid. Descriptions of the systems for the two variants are given, as well as the costs and benefits. A preference for one of the two variants depends on the market sales for cacao shells. If it is decided to put the chosen installation to tender it is recommended to investigate further the subsidy options and the possibility of cooperation with the energy utility sector. In the appendix the results of the flue gas purification concept are presented. 5 figs., 6 tabs., 1 appendix

Band bending at the heterointerface of GaAs/InAs core/shell nanowires monitored by synchrotron X-ray photoelectron spectroscopy

Science.gov (United States)

Khanbabaee, B.; Bussone, G.; Knutsson, J. V.; Geijselaers, I.; Pryor, C. E.; Rieger, T.; Demarina, N.; Grützmacher, D.; Lepsa, M. I.; Timm, R.; Pietsch, U.

2016-10-01

Unique electronic properties of semiconductor heterostructured nanowires make them useful for future nano-electronic devices. Here, we present a study of the band bending effect at the heterointerface of GaAs/InAs core/shell nanowires by means of synchrotron based X-ray photoelectron spectroscopy. Different Ga, In, and As core-levels of the nanowire constituents have been monitored prior to and after cleaning from native oxides. The cleaning process mainly affected the As-oxides and was accompanied by an energy shift of the core-level spectra towards lower binding energy, suggesting that the As-oxides turn the nanowire surfaces to n-type. After cleaning, both As and Ga core-levels revealed an energy shift of about -0.3 eV for core/shell compared to core reference nanowires. With respect to depth dependence and in agreement with calculated strain distribution and electron quantum confinement, the observed energy shift is interpreted by band bending of core-levels at the heterointerface between the GaAs nanowire core and the InAs shell.

Highly stable supercapacitors with conducting polymer core-shell electrodes for energy storage applications

KAUST Repository

Xia, Chuan

2015-01-14

Conducting polymers such as polyaniline (PAni) show a great potential as pseudocapacitor materials for electrochemical energy storage applications. Yet, the cycling instability of PAni resulting from structural alteration is a major hurdle to its commercial application. Here, the development of nanostructured PAni-RuO2 core-shell arrays as electrodes for highly stable pseudocapacitors with excellent energy storage performance is reported. A thin layer of RuO2 grown by atomic layer deposition (ALD) on PAni nanofibers plays a crucial role in stabilizing the PAni pseudocapacitors and improving their energy density. The pseudocapacitors, which are based on optimized PAni-RuO2 core-shell nanostructured electrodes, exhibit very high specific capacitance (710 F g-1 at 5 mV s-1) and power density (42.2 kW kg-1) at an energy density of 10 Wh kg-1. Furthermore, they exhibit remarkable capacitance retention of ≈88% after 10 000 cycles at very high current density of 20 A g-1, superior to that of pristine PAni-based pseudocapacitors. This prominently enhanced electrochemical stability successfully demonstrates the buffering effect of ALD coating on PAni, which provides a new approach for the preparation of metal-oxide/conducting polymer hybrid electrodes with excellent electrochemical performance.

The congruence energy: a contribution to nuclear masses, deformation energies and fission barriers

International Nuclear Information System (INIS)

Myers, W.D.; Swiatecki, W.J.

1997-01-01

The difference between measured binding energies and those calculated using a shell- and pairing-corrected Thomas-Fermi model can be described approximately by C(I)=-10 exp(-4.2 vertical stroke I vertical stroke) MeV, where I=(N-Z)/A. Our interpretation of this extra binding is in terms of the granularity of quantal nucleonic density distributions, which leads to a stronger interaction for a neutron and proton with congruent nodal structures of their wave functions. The predicted doubling of this congruence energy in fission is supported by an analysis of measured fission barriers and by a study of wave functions in a dividing Hill-Wheeler box potential. A semi-empirical formula for the shape-dependent congruence energy is described. (orig.)

Polaronic effects on the off-center donor impurity in AlAs/GaAs/SiO2 spherical core/shell quantum dots

Science.gov (United States)

El Haouari, M.; Feddi, E.; Dujardin, F.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2017-11-01

The ground state of a conduction electron coupled to an off-center impurity donor in a AlAS/GaAs spherical core/shell quantum dot is investigated theoretically. The image-charge effect and the influence of the electron-polar-LO-phonon interaction are considered. The electron-impurity binding energy is calculated via a variational procedure and is reported both as a function of the shell width and of the radial position of the donor atom. The polaronic effects on this quantity are particularly discussed.

Iridium-decorated palladium-platinum core-shell catalysts for oxygen reduction reaction in proton exchange membrane fuel cell.

Science.gov (United States)

Wang, Chen-Hao; Hsu, Hsin-Cheng; Wang, Kai-Ching

2014-08-01

Carbon-supported Pt, Pd, Pd-Pt core-shell (Pt(shell)-Pd(core)/C) and Ir-decorated Pd-Pt core-shell (Ir-decorated Pt(shell)-Pd(core)/C) catalysts were synthesized, and their physical properties, electrochemical behaviors, oxygen reduction reaction (ORR) characteristics and proton exchange membrane fuel cell (PEMFC) performances were investigated herein. From the XRD patterns and TEM images, Ir-decorated Pt(shell)-Pd(core)/C has been confirmed that Pt was deposited on the Pd nanoparticle which had the core-shell structure. Ir-decorated Pt(shell)-Pd(core)/C has more positive OH reduction peak than Pt/C, which is beneficial to weaken the binding energy of Pt-OH during the ORR. Thus, Ir-decorated Pt(shell)-Pd(core)/C has higher ORR activity than Pt/C. The maximum power density of H2-O2 PEMFC using Ir-decorated Pt(shell)-Pd(core)/C is 792.2 mW cm(-2) at 70°C, which is 24% higher than that using Pt/C. The single-cell accelerated degradation test of PEMFC using Ir-decorated Pt(shell)-Pd(core)/C shows good durability by the potential cycling of 40,000 cycles. This study concludes that Ir-decorated Pt(shell)-Pd(core)/C has the low Pt content, but it can facilitate the low-cost and high-efficient PEMFC. Copyright © 2013 Elsevier Inc. All rights reserved.

Binding free energy analysis of protein-protein docking model structures by evERdock.

Science.gov (United States)

Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

2018-03-14

To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

A study of the compartmentalization of core-shell nanoparticles through fluorescence energy transfer of dopants

Energy Technology Data Exchange (ETDEWEB)

Chavez, Jorge L; Jiang Hui; Duran, Randolph S, E-mail: rduran@lsu.edu [Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611 (United States)

2010-02-05

Hybrid organic-inorganic templates and core-shell nanoparticles were used as models to study the communication between fluorescent probes placed inside nanoparticles. The hybrid templates were prepared on the basis of a mixed-surfactant system using octadecyltrimethoxysilane as a reactive amphiphile. The core-shell particles were obtained after coating of the templates with a siloxane shell, using the silanol groups on their surface. Atomic force microscopy imaging showed that the templates were made of a flexible material that flattened significantly after deposition on a substrate and evaporation of the solvent. Pyrene was sequestered by the templates in an aqueous suspension, which placed it in a nonpolar environment, as observed by its fluorescence response. Subsequently, double-doped templates were prepared by sequestering coumarin 153 (C153), with pyrene-doped hybrid templates. The communication between these probes was studied on the basis of their spectral properties, by means of fluorescence resonance energy transfer (FRET). Energy transfer between the dyes with efficiencies up to 55% was observed. Similarly, double-doped core-shell particles prepared on the basis of the hybrid templates were doped with this pair of dyes. Despite the presence of the shell, which was intended to increment the average separation between the probes, interaction of the dyes was observed, although with lower efficiencies. A similar study was performed with C153 and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino)styryl-4H-pyran (DCM). FRET studies indicated that the probes were placed in proximity to each other. We confirmed these observations by means of fluorescence lifetime measurements, which showed a decrease in the lifetime of the donor upon addition of the acceptor.

Scenarios of the long term evolution of the energy sector. Energy needs, choices and possibilities: Shell's scenarios for 2050. The long-term evolution of the energy sector. A vision of the 2020-2050 energy mix. Phase dynamics analysis of energy demand scenarios

International Nuclear Information System (INIS)

Chevallier, B.; Appert, O; Bauquis, P.R.; Alba, P.

2002-01-01

This dossier comprises 4 articles dealing with energy scenarios. The first article presents the prospective studies carried out by the Shell group which lead to the construction of two scenarios entitled: 'dynamics as usual' and 'the spirit of the coming age'. Both scenarios foresee an explosion of the primary energy demand for the coming next 50 years (multiplied by a factor of 2 to 2.8 with respect to 2000) with a decline of hydrocarbons for the benefit of gas and renewable energies (including bio-fuels), while nuclear and coal will still represent a quarter of our needs. However, the main uncertainty remains the demographic expansion during the next 50 years. The second article presents the energy models and projections of the IEA for the long-term evolution of the energy sector (petroleum, gas, coal, renewable energy and uranium resources) and the main uncertainties of these projections (economic growth, environmental policies, technological evolutions). The third article presents the agreements and divergences of the author's forecasts for 2050 with Shell's scenarios, while the last article makes a comparison between the IEA, IIASA-CME and Shell scenarios using a phase dynamics analysis. (J.S.)

Electronic state and photoionization cross section of a single dopant in GaN/InGaN core/shell quantum dot under magnetic field and hydrostatic pressure

Science.gov (United States)

Aouami, A. El; Feddi, E.; Talbi, A.; Dujardin, F.; Duque, C. A.

2018-06-01

In this study, we have investigated the simultaneous influence of magnetic field combined to the hydrostatic pressure and the geometrical confinement on the behavior of a single dopant confined in GaN/InGaN core/shell quantum dots. Within the scheme of the effective-mass approximation, the eigenvalues equation has solved by using the variational method with one-parameter trial wavefunctions. Variation of the ground state binding energy of the single dopant is determined according to the magnetic field and hydrostatic pressure for several dimensions of the heterostructure. The results show that the binding energy is strongly dependent on the core/shell sizes, the magnetic field, and the hydrostatic pressure. The analysis of the photoionization cross section, corresponding to optical transitions associated to the first donor energy level and the conduction band, shows clearly that the reduction of the dot dimensions and/or the simultaneous influences of applied magnetic field, combined to the hydrostatic pressure strength, cause a shift in resonance peaks towards the higher energies with important variations in the magnitude of the resonant peaks.

Off-shell distortions of multichannel atomic processes

Science.gov (United States)

Barrachina, R. O.; Clauser, C. F.

2017-10-01

Any multichannel problem can be reduced to a succession of two-body events. However, these basic building blocks of many-body theories do not correspond to elastic processes but are off-the-energy-shell. In view of this difficulty, the great majority of the Distorted-Wave models includes a subsidiary approximation where these off-shell terms are arbitrarily forced to lie on the energy shell. At a first glance, since the energy deficiency is negligible for high enough velocities, the on-shell assumption seems to be completely justified. However, for the case of Coulomb interactions, the two-body off-shell distortions have branch-point singularities on the on-shell limit. In this article we demonstrate that these singularities might produce sizeable distortions of multiple scattering amplitudes, mainly when dealing with ion-ion collisions. Finally, we propose a method of including these distortions that might lead to better results that removing them completely.

Substantial enhancement of energy storage capability in polymer nanocomposites by encapsulation of BaTiO3 NWs with variable shell thickness.

Science.gov (United States)

Wang, Guanyao; Huang, Yanhui; Wang, Yuxin; Jiang, Pingkai; Huang, Xingyi

2017-08-09

Dielectric polymer nanocomposites have received keen interest due to their potential application in energy storage. Nevertheless, the large contrast in dielectric constant between the polymer and nanofillers usually results in a significant decrease of breakdown strength of the nanocomposites, which is unfavorable for enhancing energy storage capability. Herein, BaTiO 3 nanowires (NWs) encapsulated by TiO 2 shells of variable thickness were utilized to fabricate dielectric polymer nanocomposites. Compared with nanocomposites with bare BaTiO 3 NWs, significantly enhanced energy storage capability was achieved for nanocomposites with TiO 2 encapsulated BaTiO 3 NWs. For instance, an ultrahigh energy density of 9.53 J cm -3 at 440 MV m -1 could be obtained for nanocomposites comprising core-shell structured nanowires, much higher than that of nanocomposites with 5 wt% raw ones (5.60 J cm -3 at 360 MV m -1 ). The discharged energy density of the proposed nanocomposites with 5 wt% mTiO 2 @BaTiO 3 -1 NWs at 440 MV m -1 seems to rival or exceed those of some previously reported nanocomposites (mostly comprising core-shell structured nanofillers). More notably, this study revealed that the energy storage capability of the nanocomposites can be tailored by the TiO 2 shell thickness. Finite element simulations were employed to analyze the electric field distribution in the nanocomposites. The enhanced energy storage capability should be mainly attributed to the smoother gradient of dielectric constant between the nanofillers and polymer matrix, which alleviated the electric field concentration and leakage current in the polymer matrix. The methods and results herein offer a feasible approach to construct high-energy-density polymer nanocomposites with core-shell structured nanowires.

Exciton binding energy in GaAsBiN spherical quantum dot heterostructures

Science.gov (United States)

Das, Subhasis; Dhar, S.

2017-03-01

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

Towards accurate free energy calculations in ligand protein-binding studies.

Science.gov (United States)

Steinbrecher, Thomas; Labahn, Andreas

2010-01-01

Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

Science.gov (United States)

Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

2018-03-26

Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

Exciton binding energy in a pyramidal quantum dot

Indian Academy of Sciences (India)

A ANITHA

2018-03-27

Mar 27, 2018 ... screening function on exciton binding energy in a pyramid-shaped quantum dot of ... tures may generate unique properties and they show .... where Ee is the ground-state energy of the electron in ... Figure 1. The geometry of the pyramidal quantum dot. base and H is the height of the pyramid which is taken.

Stark shift and photoionization cross section of on-center and off-center donor impurity in a core/shell ellipsoidal quantum dot

Science.gov (United States)

Shi, L.; Yan, Z. W.

2018-04-01

Within the framework of the effective-mass approximation and by using a variational method, the Stark shift of on-center and off-center donor impurity binding energies and photoionization cross section under a z-direction electric field in a prolate (oblate) core/shell ellipsoidal quantum dot has been studied. We have calculated the Stark shift as a function of the core and shell sizes and shapes, electric field, and impurity position. We also discuss the photoionization cross section as a function of photon energy with different core and shell sizes and shapes, electric field strengths, and impurity positions. The results show that the Stark shift depends strongly on the impurity position, it could be positive or negative. The core and shell sizes and shapes also have a pronounce influence on the Stark shift, and the Stark shift changes with them is non-monotonic, especially when the impurity is located at the -z-axis, the situation will become complicated. In addition, the core and shell sizes and shapes, impurity position, and electric field also have an important influence on the photoionization cross section. In particular, the photoionization cross section will vanish when the impurity is located at center of spherical core with spherical or prolate shell case at zero field.

Generation of L sub-shell photo-ionization cross-sections for elements 18Z92 at energies .320-115.606 keV (A computer program 'LSPICS')

International Nuclear Information System (INIS)

Sharma, Ajay; Mittal, Raj

2005-01-01

L sub-shell photo-ionization cross-sections, σ Li , for elements 18Z92 at energies .320-115.606 keV have been generated from an empirical relation fitted to Scofield's L sub-shell photo-ionization cross-section values. The excitation energy E for an element is constrained by the condition that only L and higher shell vacancies are produced in the elements. The closeness of generated and existing values of Scofield's L sub-shell data recommends the use of generated values in the fields of atomic and molecular physics and for trace elemental analysis. For this purpose computer software 'LSPICS' has been developed. On personal computer LSPICS generates L sub-shell photo-ionization cross-section values in barns just by entering the atomic number of element and excitation photon energy in keV

Core-shell nanophosphor architecture: toward efficient energy transport in inorganic/organic hybrid solar cells.

Science.gov (United States)

Li, Qinghua; Yuan, Yongbiao; Chen, Zihan; Jin, Xiao; Wei, Tai-huei; Li, Yue; Qin, Yuancheng; Sun, Weifu

2014-08-13

In this work, a core-shell nanostructure of samarium phosphates encapsulated into a Eu(3+)-doped silica shell has been successfully fabricated, which has been confirmed by X-ray diffraction, transmission electron microscopy (TEM), and high-resolution TEM. Moreover, we report the energy transfer process from the Sm(3+) to emitters Eu(3+) that widens the light absorption range of the hybrid solar cells (HSCs) and the strong enhancement of the electron-transport of TiO2/poly(3-hexylthiophene) (P3HT) bulk heterojunction (BHJ) HSCs by introducing the unique core-shell nanoarchitecture. Furthermore, by applying femtosecond transient absorption spectroscopy, we successfully obtain the electron transport lifetimes of BHJ systems with or without incorporating the core-shell nanophosphors (NPs). Concrete evidence has been provided that the doping of core-shell NPs improves the efficiency of electron transfers from donor to acceptor, but the hole transport almost remains unchanged. In particular, the hot electron transfer lifetime was shortened from 30.2 to 16.7 ps, i.e., more than 44% faster than pure TiO2 acceptor. Consequently, a notable power conversion efficiency of 3.30% for SmPO4@Eu(3+):SiO2 blended TiO2/P3HT HSCs is achieved at 5 wt % as compared to 1.98% of pure TiO2/P3HT HSCs. This work indicates that the core-shell NPs can efficiently broaden the absorption region, facilitate electron-transport of BHJ, and enhance photovoltaic performance of inorganic/organic HSCs.

Alternative reproductive tactics in snail shell-brooding cichlids diverge in energy reserve allocation.

Science.gov (United States)

von Kuerthy, Corinna; Tschirren, Linda; Taborsky, Michael

2015-05-01

Life history theory predicts that the amount of resources allocated to reproduction should maximize an individual's lifetime reproductive success. So far, resource allocation in reproduction has been studied mainly in females. Intraspecific variation of endogenous energy storage and utilization patterns of males has received little attention, although these patterns may vary greatly between individuals pursuing alternative reproductive tactics (ARTs). ARTs are characterized by systematic variation of behavioral, physiological, and often morphological traits among same-sex conspecifics. Some individuals may rely on previously accumulated reserves, because of limited foraging opportunities during reproduction. Others may be able to continue foraging during reproduction, thus relying on reserves to a lesser extent. We therefore predicted that, if male tactics involve such divergent limitations and trade-offs within a species, ARTs should correspondingly differ in energy reserve allocation and utilization. To test this prediction, we studied short-term and long-term reserve storage patterns of males in the shell-brooding cichlid Lamprologus callipterus. In this species, bourgeois males investing in territory defense, courtship, and guarding of broods coexist with two distinct parasitic male tactics: (1) opportunistic sneaker males attempting to fertilize eggs by releasing sperm into the shell opening when a female is spawning; and (2) specialized dwarf males attempting to enter the shell past the spawning female to fertilize eggs from inside the shell. Sneaker males differed from other male types by showing the highest amount of accumulated short-term and long-term fat stores, apparently anticipating their upcoming adoption of the nest male status. In contrast, nest males depleted previously accumulated energy reserves with increasing nest holding period, as they invest heavily into costly reproductive behaviors while not taking up any food. This conforms to a capital

A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5

International Nuclear Information System (INIS)

Holland, D M P; Shaw, D A; Walker, I C; McEwen, I J; Apra, E; Guest, M F

2005-01-01

The outer valence shell photoelectron spectrum of CF 3 SF 5 has been studied experimentally and theoretically. Synchrotron radiation has been used to record angle-resolved outer valence shell photoelectron spectra of CF 3 SF 5 in the photon energy range 18-60 eV. These spectra have allowed photoelectron asymmetry parameters and branching ratios to be derived. The Outer Valence Green's Function approach has been employed to calculate the molecular orbital configuration and associated binding energies. A charge distribution analysis has also been obtained. Assignments have been proposed for the peaks observed in the photoelectron spectrum. The absolute photoabsorption cross section of CF 3 SF 5 has been measured from threshold to 40 eV, and strongly resembles that of SF 6 . Assignments, involving intravalence transitions, have been proposed for some of the principal features appearing in the photoabsorption spectrum of CF 3 SF 5

Au@NaYF{sub 4}:Tb{sup 3+} core@shell nanostructures: Synthesis and construction of luminescence resonance energy transfer

Energy Technology Data Exchange (ETDEWEB)

Song, Yan; Liu, Guixia, E-mail: liuguixia22@163.com; Dong, Xiangting; Wang, Jinxian; Yu, Wensheng

2016-03-15

Luminescence resonance energy transfer (LRET) system can be constructed using NaYF{sub 4}:Tb{sup 3+} luminescence nanocrystals and gold nanoparticles (AuNPs) served as energy donor and acceptor, respectively. The AuNPs modified by cetyltrimethylammonium bromide (CTAB) were synthesized first and NaYF{sub 4}:Tb{sup 3+} shells encapsulated Au cores via a hydrothermal method. The synthesized materials were well characterized by X-ray diffraction (XRD), Fourier-transform infrared spectra (FT-IR), Transmission electron microscopy (TEM), X-ray photoelectron spectrum (XPS), UV–vis absorption spectra (UV–vis) and photoluminescence (PL) measurement. The results indicate that the synthesized Au@NaYF{sub 4}:Tb{sup 3+} core–shell nanoparticles have spherical morphology with a size of 80–90 nm and the shell layers of NaYF{sub 4}:Tb{sup 3+} nanocrystals have pure cubic structure. The luminescence properties of Au@NaYF{sub 4}:Tb{sup 3+} core–shell nanoparticles are same as those of NaYF{sub 4}:Tb{sup 3+} particles. The LRET process was realized using the core–shell nanoarchitectures due to the absorption spectrum of AuNPs matches well with the major emission peaks of Tb{sup 3+} ions. The LRET experiments have successfully verified the energy transfer between NaYF{sub 4}:Tb{sup 3+} nanocrystals and AuNPs. Additionally, the emission intensities of Tb{sup 3+} ions and the content of AuNPs exhibited a fair linear correlation.

Structure-function relationships of Na+, K+, ATP, or Mg2+ binding and energy transduction in Na,K-ATPase

DEFF Research Database (Denmark)

Jorgensen, Peter L.; Pedersen, Per Amstrup

2000-01-01

Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction......Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction...

Binding energy and formation heat of UO2

International Nuclear Information System (INIS)

Almeida, M.R. de; Veado, J.T.; Siqueira, M.L. de

The Born-Haber cycle is utilized for the calculation of the heat of formation of UO 2 , on the assumption that the binding energy is predominantly ionic in character. The ionization potentials of U and the repulsion energy are two critical values that influence calculations. Calculations of the ionization potentials with non-relativistic Hartree-Fock-Gaspar-Kohn-Sham approximation are presented [pt

Composition, Shell Strength, and Metabolizable Energy of Mulinia lateralis and Ischadium recurvum as Food for Wintering Surf Scoters (Melanitta perspicillata.

Directory of Open Access Journals (Sweden)

Alicia M Wells-Berlin

Full Text Available Decline in surf scoter (Melanitta perspicillata waterfowl populations wintering in the Chesapeake Bay has been associated with changes in the availability of benthic bivalves. The Bay has become more eutrophic, causing changes in the benthos available to surf scoters. The subsequent decline in oyster beds (Crassostrea virginica has reduced the hard substrate needed by the hooked mussel (Ischadium recurvum, one of the primary prey items for surf scoters, causing the surf scoter to switch to a more opportune species, the dwarf surfclam (Mulinia lateralis. The composition (macronutrients, minerals, and amino acids, shell strength (N, and metabolizable energy (kJ of these prey items were quantified to determine the relative foraging values for wintering scoters. Pooled samples of each prey item were analyzed to determine composition. Shell strength (N was measured using a shell crack compression test. Total collection digestibility trials were conducted on eight captive surf scoters. For the prey size range commonly consumed by surf scoters (6-12 mm for M. lateralis and 18-24 mm for I. recurvum, I. recurvum contained higher ash, protein, lipid, and energy per individual organism than M. lateralis. I. recurvum required significantly greater force to crack the shell relative to M. lateralis. No difference in metabolized energy was observed for these prey items in wintering surf scoters, despite I. recurvum's higher ash content and harder shell than M. lateralis. Therefore, wintering surf scoters were able to obtain the same amount of energy from each prey item, implying that they can sustain themselves if forced to switch prey.

A = 4 0+ - 1+ binding-energy difference

International Nuclear Information System (INIS)

Gibson, B.F.; Lehman, D.R.

1982-01-01

The A = 4 Λ-hypernuclei provide a rich source of information about the s-wave properties of the fundamental hyperon-nucleon (YN) force as well as offer a unique opportunity to investigate the complications that arise in calculations of the properties of bound systems in which one baryon (here the Λ) with a given isospin couples strongly to another (the Σ) with a different isospin. The Λ 4 H - Λ 4 He isodoublet ground-state energies are not consistent with a charge symmetry hypothesis for the YN interaction. The (spin-flip) excitation energies are quite sensitive to the ΛN - ΣN coupling of the YN interaction. In particular, when one represents the free YN interaction in terms of one-channel effective ΛN potentials, the resulting 0 + (ground) state and 1 + (excited) spin-flip state are inversely ordered in terms of binding energies, the 1 + state being more bound. It is the Σ suppression that results from the reduced strength of the ΛN - ΣN off-diagonal coupling potential when the trinucleon core is restricted to isospin-1/2 which we study here. We find this spin-isospin suppression of the Λ-Σ conversion, which is due to the composite nature of the nuclear cores of the Λ 4 H and Λ 4 He hypernuclei, to be a significant factor in understanding the 0 + - 1 + binding energy relationship

Majorana states in prismatic core-shell nanowires

Science.gov (United States)

Manolescu, Andrei; Sitek, Anna; Osca, Javier; Serra, Llorenç; Gudmundsson, Vidar; Stanescu, Tudor Dan

2017-09-01

We consider core-shell nanowires with conductive shell and insulating core and with polygonal cross section. We investigate the implications of this geometry on Majorana states expected in the presence of proximity-induced superconductivity and an external magnetic field. A typical prismatic nanowire has a hexagonal profile, but square and triangular shapes can also be obtained. The low-energy states are localized at the corners of the cross section, i.e., along the prism edges, and are separated by a gap from higher energy states localized on the sides. The corner localization depends on the details of the shell geometry, i.e., thickness, diameter, and sharpness of the corners. We study systematically the low-energy spectrum of prismatic shells using numerical methods and derive the topological phase diagram as a function of magnetic field and chemical potential for triangular, square, and hexagonal geometries. A strong corner localization enhances the stability of Majorana modes to various perturbations, including the orbital effect of the magnetic field, whereas a weaker localization favorizes orbital effects and reduces the critical magnetic field. The prismatic geometry allows the Majorana zero-energy modes to be accompanied by low-energy states, which we call pseudo Majorana, and which converge to real Majoranas in the limit of small shell thickness. We include the Rashba spin-orbit coupling in a phenomenological manner, assuming a radial electric field across the shell.

Fossil shell emission in dying radio loud AGNs

Science.gov (United States)

Kino, M.; Ito, H.; Kawakatu, N.; Orienti, M.; Nagai, H.; Wajima, K.; Itoh, R.

2016-02-01

We investigate shell emission associated with dying radio loud AGNs. First, based on our recent work by Ito et al. (2015), we describe the dynamical and spectral evolution of shells after stopping the jet energy injection. We find that the shell emission overwhelms that of the radio lobes soon after stopping the jet energy injection because fresh electrons are continuously supplied into the shell via the forward shock, while the radio lobes rapidly fade out without jet energy injection. We find that such fossil shells can be a new class of target sources for SKA telescope. Next, we apply the model to the nearby radio source 3C84. Then, we find that the fossil shell emission in 3C84 is less luminous in the radio band while it is bright in the TeV γ-ray band and can be detectable by CTA. Data from STELLA

Barkas effect, shell correction, screening and correlation in collisional energy-loss straggling of an ion beam

CERN Document Server

Sigmund, P

2003-01-01

Collisional electronic energy-loss straggling has been treated theoretically on the basis of the binary theory of electronic stopping. In view of the absence of a Bloch correction in straggling the range of validity of the theory includes both the classical and the Born regime. The theory incorporates Barkas effect and projectile screening. Shell correction and electron bunching are added on. In the absence of shell corrections the Barkas effect has a dominating influence on straggling, but much of this is wiped out when the shell correction is included. Weak projectile screening tends to noticeably reduce collisional straggling. Sizable bunching effects are found in particular for heavy ions. Comparisons are made with selected results of the experimental and theoretical literature. (authors)

Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

Directory of Open Access Journals (Sweden)

C. Ruben Vosmeer

2014-01-01

Full Text Available Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.

Thin-shell wormholes in dilaton gravity

International Nuclear Information System (INIS)

Eiroa, Ernesto F.; Simeone, Claudio

2005-01-01

In this work we construct charged thin-shell Lorentzian wormholes in dilaton gravity. The exotic matter required for the construction is localized in the shell and the energy conditions are satisfied outside the shell. The total amount of exotic matter is calculated and its dependence with the parameters of the model is analyzed

Synthesis of parallel and antiparallel core-shell triangular nanoparticles

Science.gov (United States)

Bhattacharjee, Gourab; Satpati, Biswarup

2018-04-01

Core-shell triangular nanoparticles were synthesized by seed mediated growth. Using triangular gold (Au) nanoparticle as template, we have grown silver (Ag) shellto get core-shell nanoparticle. Here by changing the chemistry we have grown two types of core-shell structures where core and shell is having same symmetry and also having opposite symmetry. Both core and core-shell nanoparticles were characterized using transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDX) to know the crystal structure and composition of these synthesized core-shell nanoparticles. From diffraction pattern analysis and energy filtered TEM (EFTEM) we have confirmed the crystal facet in core is responsible for such two dimensional growth of core-shell nanostructures.

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

KAUST Repository

Evoli, Stefania

2016-11-10

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

Fundamental Study of two Selected Tropical Biomasses for Energy : coconut and cashew nut shells

OpenAIRE

Tsamba, Alberto Júlio

2008-01-01

 Cashew nut and coconut shells are two potential renewable and environmentally friendly energy sources that are commonly found as agro-industrial wastes in tropical countries. Despite this fact, they are not yet widely studied as such. Given this lack of specific technical and reliable data, technologies for their conversion into energy cannot be designed with confidence as it happens with other commonly studied biomass feedstock. Thus, the need to generate these data guided this research in ...

On-shell gauge-parameter independence of contributions to electroweak quark self-energies

International Nuclear Information System (INIS)

Ahmady, M.R.; Elias, V.; Mendel, R.R.; Scadron, M.D.; Steele, T.

1989-01-01

We allow an external condensate to enter standard SU(2) x U(1) electroweak theory via the vacuum expectation value , as in QCD sum-rule applications. For a given flavor, we then find that any gauge-parameter dependence of quark self-energies on the ''mass shell'' is eliminated provided that the mass shell is made to coincide with both the expansion-parameter mass occurring in the operator-product expansion of and the standard electroweak mass acquired via the Yukawa coupling to the usual scalar vacuum expectation value of spontaneous symmetry breaking. This result indicates that if the QCD-generated order parameter and associated dynamical mass(es) m/sub q//sup dyn/ are utilized as external input parameters in electroweak calculations involving hadrons, then new corrections must be introduced into the q-barqW and q-barqZ vertices in order to preserve SU(2) x U(1) Ward identities

Metastable decay and binding energies of van der Waals cluster ions

International Nuclear Information System (INIS)

Ernstberger, B.; Krause, H.; Neusser, H.J.

1991-01-01

In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

Unified description of pf-shell nuclei by the Monte Carlo shell model calculations

Energy Technology Data Exchange (ETDEWEB)

Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio

1998-03-01

The attempts to solve shell model by new methods are briefed. The shell model calculation by quantum Monte Carlo diagonalization which was proposed by the authors is a more practical method, and it became to be known that it can solve the problem with sufficiently good accuracy. As to the treatment of angular momentum, in the method of the authors, deformed Slater determinant is used as the basis, therefore, for making angular momentum into the peculiar state, projected operator is used. The space determined dynamically is treated mainly stochastically, and the energy of the multibody by the basis formed as the result is evaluated and selectively adopted. The symmetry is discussed, and the method of decomposing shell model space into dynamically determined space and the product of spin and isospin spaces was devised. The calculation processes are shown with the example of {sup 50}Mn nuclei. The calculation of the level structure of {sup 48}Cr with known exact energy can be done with the accuracy of peculiar absolute energy value within 200 keV. {sup 56}Ni nuclei are the self-conjugate nuclei of Z=N=28. The results of the shell model calculation of {sup 56}Ni nucleus structure by using the interactions of nuclear models are reported. (K.I.)

Relativistic MR–MP Energy Levels for L-shell Ions of Silicon

Science.gov (United States)

Santana, Juan A.; Lopez-Dauphin, Nahyr A.; Beiersdorfer, Peter

2018-01-01

Level energies are reported for Si V, Si VI, Si VII, Si VIII, Si IX, Si X, Si XI, and Si XII. The energies have been calculated with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method and include valence and K-vacancy states with nl up to 5f. The accuracy of the calculated level energies is established by comparison with the recommended data listed in the National Institute of Standards and Technology (NIST) online database. The average deviation of valence level energies ranges from 0.20 eV in Si V to 0.04 eV in Si XII. For K-vacancy states, the available values recommended in the NIST database are limited to Si XII and Si XIII. The average energy deviation is below 0.3 eV for K-vacancy states. The extensive and accurate data set presented here greatly augments the amount of available reference level energies. We expect our data to ease the line identification of L-shell ions of Si in celestial sources and laboratory-generated plasmas, and to serve as energy references in the absence of more accurate laboratory measurements.

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

International Nuclear Information System (INIS)

Haddad, S.

2011-04-01

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)

High-performance asymmetric supercapacitors based on core/shell cobalt oxide/carbon nanowire arrays with enhanced electrochemical energy storage

International Nuclear Information System (INIS)

Pan, G.X.; Xia, X.H.; Cao, F.; Chen, J.; Tang, P.S.; Zhang, Y.J.; Chen, H.F.

2014-01-01

Graphical abstract: - Highlights: • We prepared a self-supported porous Co 3 O 4 /C core/shell nanowire array. • Core/shell nanowire array showed high pseudo-capacitive properties. • Core/shell array structure was favorable for fast ion and electron transfer. - Abstract: High-reactivity electrode materials are indispensible for developing high-performance electrochemical energy storage devices. Herein, we report self-supported core/shell Co 3 O 4 /C nanowire arrays by using hydrothermal synthesis and chemical vapor deposition methods. A uniform and thin carbon shell is coated on the surface of Co 3 O 4 nanowire forming core/shell nanowires with diameters of ∼100 nm. Asymmetric supercapacitors have been assembled with the core/shell Co 3 O 4 /C nanowire arrays as the positive electrode and activated carbon (AC) as the negative electrode. The core/shell Co 3 O 4 /C nanowire arrays exhibit a specific capacity of 116 mAh g −1 at the working current of 100 mA (4 A g −1 ), and a long cycle life along with ∼ 92% retention after 8000 cycles at 4 A g −1 , higher than the unmodified Co 3 O 4 nanowire arrays (81 mAh g −1 at 4 A g −1 ). The introduction of uniform carbon layer into the core/shell structure is favorable for the enhancement of supercapacitor due to the improved electrical conductivity and reaction kinetics

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

Science.gov (United States)

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

2016-01-01

We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

Triggered Snap-Through of Bistable Shells

Science.gov (United States)

Cai, Yijie; Huang, Shicheng; Trase, Ian; Hu, Nan; Chen, Zi

Elastic bistable shells are common structures in nature and engineering, such as the lobes of the Venus flytrap or the surface of a toy jumping poppers. Despite their ubiquity, the parameters that control the bistability of such structures are not well understood. In this study, we explore how the geometrical features of radially symmetric elastic shells affect the shape and potential energy of a shell's stable states, and how to tune certain parameters in order to generate a snap-through transition from a convex semi-stable state to concave stable state. We fabricated a series of elastic shells with varying geometric parameters out of silicone rubber and measured the resulting potential energy in the semi-stable state. Finite element simulations were also conducted in order to determine the deformation and stress in the shells during snap-through. It was found that the energy of the semi-stable state is controlled by only two geometric parameters and a dimensionless ratio. We also noted two distinct transitions during snap-through, one between monostability and semi-bistability (the state a popper toy is in before it snaps-through and jumps), and a second transition between semi-bistability and true bistability. This work shows that it is possible to use a set of simple parameters to tailor the energy landscape of an elastic shell in order to generate complex trigger motions for their potential use in smart applications. Z.C. acknowledge support from Society in Science-Branco Weiss Fellowship, administered by ETH Zurich.

Exciton binding energy in wurtzite InGaN/GaN quantum wells

International Nuclear Information System (INIS)

Park, Seoung-Hwan; Kim, Jong-Jae; Kim, Hwa-Min

2004-01-01

The internal field and carrier density effects on the exciton binding energies in wurtzite (WZ) InGaN/GaN quantum-well (QW) structures are investigated using the multiband effective-mass theory, and are compared with those obtained from the at-band model and with those of GaN/AlGaN QW structures. The exciton binding energy is significantly reduced with increasing sheet carrier density, suggesting that excitons are nearly bleached at densities around 10 12 cm -2 for both InGaN/GaN and GaN/AlGaN QW structures. With the inclusion of the internal field, the exciton binding energy is substantialy reduced compared to that of the at-band model in the investigated region of the wells. This can be explained by a decrease in the momentum matrix element and an increase in the inverse screening length due to the internal field. The exciton binding energy of the InGaN/GaN structure is smaller than that of the GaN/AlGaN structure because InGaN/GaN structures have a smaller momentum matrix element and a larger inverse screening length than GaN/AlGaN structures.

Semiclassical shell structure in rotating Fermi systems

International Nuclear Information System (INIS)

Magner, A. G.; Sitdikov, A. S.; Khamzin, A. A.; Bartel, J.

2010-01-01

The collective moment of inertia is derived analytically within the cranking model for any rotational frequency of the harmonic-oscillator potential well and at a finite temperature. Semiclassical shell-structure components of the collective moment of inertia are obtained for any potential by using the periodic-orbit theory. We found semiclassically their relation to the free-energy shell corrections through the shell-structure components of the rigid-body moment of inertia of the statistically equilibrium rotation in terms of short periodic orbits. The shell effects in the moment of inertia exponentially disappear with increasing temperature. For the case of the harmonic-oscillator potential, one observes a perfect agreement of the semiclassical and quantum shell-structure components of the free energy and the moment of inertia for several critical bifurcation deformations and several temperatures.

Calculation of the effective D-d neutron energy distribution incident on a cylindrical shell sample

International Nuclear Information System (INIS)

Gotoh, Hiroshi

1977-07-01

A method is proposed to calculate the effective energy distribution of neutrons incident on a cylindrical shell sample placed perpendicularly to the direction of the deuteron beam bombarding a deuterium metal target. The Monte Carlo method is used and the Fortran program is contained. (auth.)

Hydrostatic-pressure effects on the donor binding energy in GaAs-(Ga, Al)As quantum dots

International Nuclear Information System (INIS)

Perez-Merchancano, S T; Paredes-Gutierrez, H; Silva-Valencia, J

2007-01-01

The binding energy of shallow hydrogenic impurities in a spherical quantum dot under isotropic hydrostatic pressure is calculated using a variational approach within the effective mass approximation. The binding energy is computed as a function of hydrostatic pressure, dot size and impurity position. The results show that the impurity binding energy increases with the pressure for any position of the impurity. Also, we have found that the binding energy depends on the location of the impurity and the pressure effects are less pronounced for impurities on the edge

Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

Science.gov (United States)

Irwin, Benedict W J; Huggins, David J

2018-05-08

We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived from an expansion of the Zwanzig equation used in the exponential averaging method by defining that the system total energy can be partitioned into contributions from each atom. A partitioning method is assumed and used to group terms in the expansion to correspond to individual atoms. AFEP is applied to six example free energy changes to demonstrate the method. Firstly, the hydration free energies of methane, methanol, methylamine, methanethiol, and caffeine in water. AFEP highlights the atoms in the molecules that interact favorably or unfavorably with water. Finally AFEP is applied to the binding free energy of human immunodeficiency virus type 1 protease to lopinavir, and AFEP reveals the contribution of each atom to the binding free energy, indicating candidate areas of the molecule to improve to produce a more strongly binding inhibitor. FEP gives a single value for the free energy change and is already a very useful method. AFEP gives a free energy change for each "part" of the system being simulated, where part can mean individual atoms, chemical groups, amino acids, or larger partitions depending on what the user is trying to measure. This method should have various applications in molecular dynamics studies of physical, chemical, or biochemical phenomena, specifically in the field of computational drug discovery.

Energy dependence of photon-induced L-shell x-ray intensity ratios in some high-Z elements

Energy Technology Data Exchange (ETDEWEB)

Shatendra, K; Allawadhi, K L; Sood, B S [Punjabi Univ., Patiala (India). Nuclear Science Labs.

1983-12-14

The L-shell x-ray intensity ratios in Au, Pb, Th and U at various photon energies have been measured and their energy dependence is studied. A comparison of the experimental values is made with those calculated using the x-ray emission rates and subshell photoelectric cross sections, subshell fluorescence yields and Coster-Kronig transition probabilities and fairly good agreement is observed.

Study on the systematics of two-neutron high spin states in fp shell nuclei by means of the (α,2He) reaction

International Nuclear Information System (INIS)

Wienands, U.

1983-05-01

The (α, 2 He)-reaction was studied at 56-57 MeV incident energy at the target nuclei sup(58,60,62,64)Ni. In a laboratory angular range from 15 0 -37.5 0 the angular distributions of the absolute differential cross section were taken up. The measurements were performed with the position resolving 2 He detector developed in Bonn. By means of DWBA calculations for the first time in all final nuclei states with the configurations (fsub(5/2), gsub(9/2)) 7 -(gsub(9/2)) 8 2 +, and (gsub(9/2), dsub(5/2)) 6 + could be identified; these were except the Jsup(π)=7 - states in 60 Ni hitherto not known. The two-neutron binding energies of these states were under inclusion of further states known from literature compared with shell model calculations according to the weak coupling method of Bansal and French. By a set of 4 parameters both the two-neutron binding energies of the (fsub(5/2), gsub(9/2)) 7 - and (gsub(9/2)) 2 sub(8+) states and the one-particle binding energies of the f - sub(5/2) and g + sub(5/2) one-neutron states over a large number of nuclei could very well be reproduced. For calculations on the states with the configuration (gsub(9/2), dsub(5/2)) 6 + the present data set is not yet sufficient. The found agreement of the calculations with the experimental data shows that two-neutron high spin states in the fp shell nuclei can be correctly described by this simple picture. (orig.) [de

Notes for lectures in China: distribution of the oscillator strength over the entire range of excitation energy for atoms, molecules, and solids

International Nuclear Information System (INIS)

Inokuti, M.

1984-01-01

Consider the intensity of absorption of a photon (i.e., the photoabsorption cross section) as a function of photon energy E. Apart from some intensity related to pure nuclear motion and spins, the (electronic) absorption begins at several eV (i.e., in the visible region or the near ultraviolet region). It becomes stronger at tens of eV's (i.e., in the far ultraviolet), and gradually diminishes at higher E. However, the intensity enhances again as E becomes comparable to an inner-shell binding energy. This repeats throughout the x-ray region until E greatly exceeds the K-shell binding energy. I shall discuss the gross variation of the absorption intensity with E. This intensity, suitably normalized, is the oscillator-strength distribution df/dE

Atom-solid binding energy shifts for K 2p and Rb 3d sublevels

International Nuclear Information System (INIS)

Holappa, M.; Aksela, S.; Patanen, M.; Urpelainen, S.; Aksela, H.

2011-01-01

Highlights: → Binding energy shifts between atom and solid. K 2p and Rb 3d sublevels were studied. → Simultaneous measurements give accurate results. → Results can be used as a reference for cluster studies. - Abstract: Binding energy shifts between free and solid state atoms for K 2p and Rb 3d photolines have been determined by measuring the vapor and solid state spectra simultaneously in similar experimental conditions applying synchrotron radiation excited photoelectron spectroscopy. This method has the important benefit that the work function is not needed to correct for different reference energy levels, therefore much more accurate values for binding energy shifts are obtained.

Structure of X-ray photoelectron spectra of low-energy and core electrons of Ln(C6H4OCH3COO-3

Directory of Open Access Journals (Sweden)

Teterin Yury A.

2005-01-01

Full Text Available This paper deals with the results of an X-ray photo electron spectroscopy of lanthanide ortho-metoxybenzoates Ln(C6H4OCH3COO-3, where Ln represents lanthanides La through Lu except for Pm and C6H4OCH3COO- - residuum of ortho-metoxybenzoic acid. The core and outer electron X-ray photo electron spectroscopy spectra in the binding energy range of 0-1250 eV were shown to exhibit a complex, fine structure. The said structure was established due to the outer (0-15 eV binding energy and inner (15-50 eV binding energy valence molecular orbital from the filled Ln5p and O2s atomic shells multiple splitting, many-body perturbation, dynamic effect, etc. The mechanisms of such a fine structure formation were shown to manifest different probabilities in the spectrum of a certain electronic shell. There fore, the fine X-ray photo electron spectroscopy spectral structure resulting from a certain mechanism can be interpreted and its quantitative parameters related to the physical and chemical properties of the studied com pounds (degree of delocalization and participation of Ln4f electrons in the chemical bond, electronic configuration and oxidation states, density of uncoupled electrons on paramagnetic ions, degree of participation of the low binding energy filled electronic shells of lanthanide and ligands information of the outer and in nervalence molecular orbitals, lanthanide close environment structure in amorphous materials, etc.

Novel extrapolation method in the Monte Carlo shell model

International Nuclear Information System (INIS)

Shimizu, Noritaka; Abe, Takashi; Utsuno, Yutaka; Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio

2010-01-01

We propose an extrapolation method utilizing energy variance in the Monte Carlo shell model to estimate the energy eigenvalue and observables accurately. We derive a formula for the energy variance with deformed Slater determinants, which enables us to calculate the energy variance efficiently. The feasibility of the method is demonstrated for the full pf-shell calculation of 56 Ni, and the applicability of the method to a system beyond the current limit of exact diagonalization is shown for the pf+g 9/2 -shell calculation of 64 Ge.

Walnut shells: replacement for natural gas

Energy Technology Data Exchange (ETDEWEB)

Goss, J R; Williams, R O

1977-11-01

A method of extracting useful energy from cracked walnut shells has been developed by the University of California in co-operation with Diamond/Sunsweet, Inc., and the California Energy Resources Conservation and Development Commission. The technique involves converting the shells to producer gas, a low-Btu gas in which the major combustible components are carbon monoxide (20 to 30%) and hydrogen (10 to 15%).

Lattice mechanical properties of some fcc f-shell metals

International Nuclear Information System (INIS)

Baria, J.K.; Jani, A.R.

2003-01-01

A pseudopotential depending on an effective core radius is proposed to study the binding energy, equation of state, ion-ion interaction, phonon dispersion curves (q-space and r-space analysis), mode Grueneisen parameters and dynamical elastic constants of some fcc f-shell metals La, Yb, Ce and Th. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the potential while d- and f-like electron is taken into account by introducing repulsive short-range Born-Mayer term. The parameter of the potential is evaluated by zero pressure condition. An excellent agreement between theoretical investigations and experimental findings is achieved which confirms the present formalism. (author)

Ion Binding Energies Determining Functional Transport of ClC Proteins

Science.gov (United States)

Yu, Tao; Guo, Xu; Zou, Xian-Wu; Sang, Jian-Ping

2014-06-01

The ClC-type proteins, a large family of chloride transport proteins ubiquitously expressed in biological organisms, have been extensively studied for decades. Biological function of ClC proteins can be reflected by analyzing the binding situation of Cl- ions. We investigate ion binding properties of ClC-ec1 protein with the atomic molecular dynamics simulation approach. The calculated electrostatic binding energy results indicate that Cl- at the central binding site Scen has more binding stability than the internal binding site Sint. Quantitative comparison between the latest experimental heat release data isothermal titration calorimetry (ITC) and our calculated results demonstrates that chloride ions prefer to bind at Scen than Sint in the wild-type ClC-ec1 structure and prefer to bind at Sext and Scen than Sint in mutant E148A/E148Q structures. Even though the chloride ions make less contribution to heat release when binding to Sint and are relatively unstable in the Cl- pathway, they are still part contributors for the Cl- functional transport. This work provides a guide rule to estimate the importance of Cl- at the binding sites and how chloride ions have influences on the function of ClC proteins.

Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

International Nuclear Information System (INIS)

H. H. Farrell; C. D. Van Siclen

2007-01-01

Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the 'poor' metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors

Meeting the challenge of future energy supply from the perspective of Royal Dutch Shell. An interview with Matthias Bichsel

Energy Technology Data Exchange (ETDEWEB)

Bollinger, D. (ed.); Gunzenhauser, B. [Vice-President of the Association of Swiss Petroleum Geologists and Engineers, c/o Interoil AG, Zuerich (Switzerland)

2009-07-01

In this comprehensive interview in the Swiss Bulletin for Practical Geology with Matthias Bichsel, Director of Projects and Technology at Royal Dutch Shell plc, the subject of 'Peak Oil' is discussed. The question is asked on how Shell deals with the fact that oil and gas resources are limited and sooner or later will be more or less depleted or can only be used at high cost. A further topic discussed deals with how Shell wants to satisfy current shareholder interests. At the same time the company needs to be led into a viable and successful future. Shell's efforts to position itself in this difficult situation are discussed. The development of resource estimates, environmental responsibility and sustainability are further topics examined. Current scenarios are looked at and how Shell aims to solve the dilemma of meeting doubling energy demand is discussed. Finally, new technologies and renewable alternatives are looked at

Energy dependence of the anisotropy of noncharacteristic x-rays emitted in fast ion-atom collisions

International Nuclear Information System (INIS)

Thoe, R.S.; Sellin, I.A.; Brown, M.D.; Forester, J.P.; Griffin, P.M.; Pegg, D.J.; Peterson, R.S.

1974-01-01

The effect of beam velocity and K-shell binding energy on the angular distributions of the noncharacteristic x-radiation emitted for various collision pairs. The results are in general agreement with the calculations of Mueller and Greiner, in that the anisotropy increases rapidly with energy, provided that the ions are still moving slowly, compared to the velocity of the K-shell electrons of the separated atoms. The anisotropy in some cases exceeds the maximum permitted by the Mueller--Greiner model for the zero alignment case, implying that strong alignment phenomena also occur

Gross shell structure of moments of inertia

International Nuclear Information System (INIS)

Deleplanque, M.A.; Frauendorf, S.; Pashkevich, V.V.; Chu, S.Y.; Unzhakova, A.

2002-01-01

Average yrast moments of inertia at high spins, where the pairing correlations are expected to be largely absent, were found to deviate from the rigid-body values. This indicates that shell effects contribute to the moment of inertia. We discuss the gross dependence of moments of inertia and shell energies on the neutron number in terms of the semiclassical periodic orbit theory. We show that the ground-state shell energies, nuclear deformations and deviations from rigid-body moments of inertia are all due to the same periodic orbits

Driven self-assembly of hard nanoplates on soft elastic shells

International Nuclear Information System (INIS)

Zhang Yao-Yang; Hua Yun-Feng; Deng Zhen-Yu

2015-01-01

The driven self-assembly behaviors of hard nanoplates on soft elastic shells are investigated by using molecular dynamics (MD) simulation method, and the driven self-assembly structures of adsorbed hard nanoplates depend on the shape of hard nanoplates and the bending energy of soft elastic shells. Three main structures for adsorbed hard nanoplates, including the ordered aggregation structures of hard nanoplates for elastic shells with a moderate bending energy, the collapsed structures for elastic shells with a low bending energy, and the disordered aggregation structures for hard shells, are observed. The self-assembly process of adsorbed hard nanoplates is driven by the surface tension of the elastic shell, and the shape of driven self-assembly structures is determined on the basis of the minimization of the second moment of mass distribution. Meanwhile, the deformations of elastic shells can be controlled by the number of adsorbed rods as well as the length of adsorbed rods. This investigation can help us understand the complexity of the driven self-assembly of hard nanoplates on elastic shells. (paper)

Analysis of oxygen binding-energy variations for BaO on W

Science.gov (United States)

Haas, G. A.; Shih, A.; Mueller, D.; Thomas, R. E.

Interatomic Auger analyses have been made of different forms of BaO layers on W substrates. Variations in Auger spectroscopy energies of the Ba4dBa5pO2p interatomic Auger transition were found to be largely governed by the O2p binding energy of the BaO adsorbate. This was illustrated by comparing results of the Auger data values with values derived from O2p binding energies using ultraviolet photoelectron spectroscopy. Very good agreement was observed not only for the W substrate but also for the W substrate which showed two oxygen-induced electronics state. Variations in binding energy were noted for different states of BaO lattice formation and for different amounts of oxidation, ranging from the transition of Ba to BaO and continuing to the BaO 2 stoichiometry and beyond. Effects were also reported for adsorbate alignment and thermal activation (i.e., reduction) of the oxidized state. An empirical relationship was found suggesting that the more tightly bound the O2p states of the BaO adsorbate were, the lower its work function would be. This link between binding energy and work function was observed to be valid not only for cases of poisoning by oxidation, but held as well during reactivation by the subsequent reduction of the oxide. In addition, this relationship also appeared to predict the low work function obtained through the introduction of substances such as Sc to the BaO-W system. Possible qualitative reasons which might contribute to this are discussed in terms of enhanced dipole effects and shifts in band structure.

Atomic inner-shell physics

International Nuclear Information System (INIS)

Crasemann, B.

1985-01-01

This book discusses: relativistic and quantum electrodynamic effects on atomic inner shells; relativistic calculation of atomic transition probabilities; many-body effects in energetic atomic transitions; Auger Electron spectrometry of core levels of atoms; experimental evaluation of inner-vacancy level energies for comparison with theory; mechanisms for energy shifts of atomic K-X rays; atomic physics research with synchrotron radiation; investigations of inner-shell states by the electron energy-loss technique at high resolution; coherence effects in electron emission by atoms; inelastic X-ray scattering including resonance phenomena; Rayleigh scattering: elastic photon scattering by bound electrons; electron-atom bremsstrahlung; X-ray and bremsstrahlung production in nuclear reactions; positron production in heavy-ion collisions, and X-ray processes in heavy-ion collisions

Deriving the nuclear shell model from first principles

Science.gov (United States)

Barrett, Bruce R.; Dikmen, Erdal; Vary, James P.; Maris, Pieter; Shirokov, Andrey M.; Lisetskiy, Alexander F.

2014-09-01

The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. Supported by the US NSF under Grant No. 0854912, the US DOE under

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.

Systematic studies of binding energy dependence of neutron-proton momentum correlation function

International Nuclear Information System (INIS)

Wei, Y B; Ma, Y G; Shen, W Q; Ma, G L; Wang, K; Cai, X Z; Zhong, C; Guo, W; Chen, J G; Fang, D Q; Tian, W D; Zhou, X F

2004-01-01

Hanbury Brown-Twiss (HBT) results of the neutron-proton correlation function have been systematically investigated for a series of nuclear reactions with light projectiles with the help of the isospin-dependent quantum molecular dynamics model. The relationship between the binding energy per nucleon of the projectiles and the strength of the neutron-proton HBT at small relative momentum has been obtained. Results show that neutron-proton HBT results are sensitive to the binding energy per nucleon

Shell closures, loosely bound structures, and halos in exotic nuclei

International Nuclear Information System (INIS)

Saxena, G.; Singh, D.

2013-01-01

Inspired by the recent experiments indicating doubly magic nuclei that lie near the drip-line and encouraged by the success of our relativistic mean-field (RMF) plus state-dependent BCS approach to the description of the ground-state properties of drip-line nuclei, we develop this approach further, across the entire periodic table, to explore magic nuclei, loosely bound structures, and halo formation in exotic nuclei. In our RMF+BCS approach, the single-particle continuum corresponding to the RMF is replaced by a set of discrete positive-energy states for the calculations of pairing energy. Detailed analysis of the single-particle spectrum, pairing energies, and densities of the nuclei predict the unusual proton shell closures at proton numbers Z = 6, 14, 16, 34, and unusual neutron shell closures at neutron numbers N = 6, 14, 16, 34, 40, 70, 112. Further, in several nuclei like the neutron-rich isotopes of Ca, Zr, Mo, etc., the gradual filling of lowlying single-particle resonant state together with weakly bound single-particle states lying close to the continuum threshold helps accommodate more neutrons but with an extremely small increase in the binding energy. This gives rise to the occurrence of loosely bound systems of neutron-rich nuclei with a large neutron-to-proton ratio. In general, the halo-like formation, irrespective of the existence of any resonant state, is seen to be due to the large spatial extension of the wave functions for the weakly bound single-particle states with low orbital angular momentum having very small or no centrifugal barriers.

Shell closures, loosely bound structures, and halos in exotic nuclei

Energy Technology Data Exchange (ETDEWEB)

Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Singh, D. [University of Rajasthan, Department of Physics (India)

2013-04-15

Inspired by the recent experiments indicating doubly magic nuclei that lie near the drip-line and encouraged by the success of our relativistic mean-field (RMF) plus state-dependent BCS approach to the description of the ground-state properties of drip-line nuclei, we develop this approach further, across the entire periodic table, to explore magic nuclei, loosely bound structures, and halo formation in exotic nuclei. In our RMF+BCS approach, the single-particle continuum corresponding to the RMF is replaced by a set of discrete positive-energy states for the calculations of pairing energy. Detailed analysis of the single-particle spectrum, pairing energies, and densities of the nuclei predict the unusual proton shell closures at proton numbers Z = 6, 14, 16, 34, and unusual neutron shell closures at neutron numbers N = 6, 14, 16, 34, 40, 70, 112. Further, in several nuclei like the neutron-rich isotopes of Ca, Zr, Mo, etc., the gradual filling of lowlying single-particle resonant state together with weakly bound single-particle states lying close to the continuum threshold helps accommodate more neutrons but with an extremely small increase in the binding energy. This gives rise to the occurrence of loosely bound systems of neutron-rich nuclei with a large neutron-to-proton ratio. In general, the halo-like formation, irrespective of the existence of any resonant state, is seen to be due to the large spatial extension of the wave functions for the weakly bound single-particle states with low orbital angular momentum having very small or no centrifugal barriers.

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase.

Science.gov (United States)

Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan

2018-05-01

In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

Science.gov (United States)

Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan

2018-05-01

In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

Toward the AdS/CFT gravity dual for high energy collisions. III. Gravitationally collapsing shell and quasiequilibrium

International Nuclear Information System (INIS)

Lin, Shu; Shuryak, Edward

2008-01-01

The equilibration of matter and onset of hydrodynamics can be understood in the AdS/CFT context as a gravitational collapse process, in which 'collision debris' create a horizon. In this paper we consider the simplest geometry possible, a flat shell (or membrane) falling in the holographic direction toward the horizon. The metric is a combination of two well-known solutions: thermal AdS above the shell and pure AdS below, while motion of the shell is given by the Israel junction condition. Furthermore, when the shell motion can be considered slow, we were able to solve for two-point functions of all boundary stress tensors and found that an observer on the boundary sees a very peculiar quasiequilibrium: while the average stress tensor μν> contains the equilibrium plasma energy and pressure at all times, the spectral densities of the correlators (related with occupation probabilities of the modes) reveal additional oscillating terms absent in equilibrium. This is explained by the echo phenomenon, a partial return of the field coherence at certain echo times.

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe.

Science.gov (United States)

Bertolus, Marjorie; Major, Mohamed; Brenner, Valérie

2012-01-14

The validity of the description of the DFT approximations currently implemented in plane wave DFT codes (LDA, GGA, meta-GGA, hybrid, GGA + empirical dispersion correction) for interactions between rare gases and open-shell atoms which form materials is poorly known. We have performed a first assessment of the accuracy of these functionals for the description of the bonds formed by helium, argon, krypton and xenon with various open-shell atoms. This evaluation has been done on model molecular systems for which precise experimental data are available and reference post-Hartree-Fock calculations (CCSD(T) using large basis sets) are feasible. The results show that when the rare gas atom shares density with the neighbouring atoms, the GGA functionals yield good geometries and qualitatively correct binding energies, even if these are quite significantly overestimated. The use of hybrid functionals enables us to obtain good geometries and satisfactory binding energies. For compounds in which the rare gas atom forms weak dispersive-like bonding, the accuracy yielded by the various functionals is not as good. No functional gives satisfactory binding energies for all the compounds investigated. Several GGA and hybrid functionals yield correct geometries, even if some isomers are not obtained. One GGA functional (PBE) yields qualitatively correct results for the compounds of the three rare gases and several hybrid functionals give satisfactory energies for He compounds. The addition of an empirical dispersive correction improves the results on association compounds, but several isomers are not found.

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe

International Nuclear Information System (INIS)

Bertolus, Marjorie; Major, Mohamed; Brenner, Valerie

2012-01-01

The validity of the description of the DFT approximations currently implemented in plane wave DFT codes (LDA, GGA, meta-GGA, hybrid, GGA + empirical dispersion correction) for interactions between rare gases and open-shell atoms which form materials is poorly known. We have performed a first assessment of the accuracy of these functionals for the description of the bonds formed by helium, argon, krypton and xenon with various open-shell atoms. This evaluation has been done on model molecular systems for which precise experimental data are available and reference post-Hartree-Fock calculations (CCSD(T) using large basis sets) are feasible. The results show that when the rare gas atom shares density with the neighbouring atoms, the GGA functionals yield good geometries and qualitatively correct binding energies, even if these are quite significantly overestimated. The use of hybrid functionals enables us to obtain good geometries and satisfactory binding energies. For compounds in which the rare gas atom forms weak dispersive-like bonding, the accuracy yielded by the various functionals is not as good. No functional gives satisfactory binding energies for all the compounds investigated. Several GGA and hybrid functionals yield correct geometries, even if some isomers are not obtained. One GGA functional (PBE) yields qualitatively correct results for the compounds of the three rare gases and several hybrid functionals give satisfactory energies for He compounds. The addition of an empirical dispersive correction improves the results on association compounds, but several isomers are not found. (authors)

Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.

Directory of Open Access Journals (Sweden)

Caselle Michele

2007-09-01

Full Text Available Abstract Background Specific binding of proteins to DNA is one of the most common ways gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a simple recognition code, therefore the prediction of DNA target sequences is not straightforward. DNA-protein interactions can be studied using computational methods which can complement the current experimental methods and offer some advantages. In the present work we use physical effective potentials to evaluate the DNA-protein binding affinities for the λ repressor-DNA complex for which structural and thermodynamic experimental data are available. Results The binding free energy of two molecules can be expressed as the sum of an intermolecular energy (evaluated using a molecular mechanics forcefield, a solvation free energy term and an entropic term. Different solvation models are used including distance dependent dielectric constants, solvent accessible surface tension models and the Generalized Born model. The effect of conformational sampling by Molecular Dynamics simulations on the computed binding energy is assessed; results show that this effect is in general negative and the reproducibility of the experimental values decreases with the increase of simulation time considered. The free energy of binding for non-specific complexes, estimated using the best energetic model, agrees with earlier theoretical suggestions. As a results of these analyses, we propose a protocol for the prediction of DNA-binding target sequences. The possibility of searching regulatory elements within the bacteriophage λ genome using this protocol is explored. Our analysis shows good prediction capabilities, even in absence of any thermodynamic data and information on the naturally recognized sequence. Conclusion This study supports the conclusion that physics-based methods can offer a completely complementary

Effects of zonal flows on correlation between energy balance and energy conservation associated with nonlinear nonviscous atmospheric dynamics in a thin rotating spherical shell

Science.gov (United States)

Ibragimov, Ranis N.

2018-03-01

The nonlinear Euler equations are used to model two-dimensional atmosphere dynamics in a thin rotating spherical shell. The energy balance is deduced on the basis of two classes of functorially independent invariant solutions associated with the model. It it shown that the energy balance is exactly the conservation law for one class of the solutions whereas the second class of invariant solutions provides and asymptotic convergence of the energy balance to the conservation law.

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. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

Science.gov (United States)

Olsson, Martin A.; Söderhjelm, Pär

2016-01-01

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

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

International Nuclear Information System (INIS)

Mercero, Jose M.; Mujika, Jon I.; Matxain, Jon M.; Lopez, Xabier; Ugalde, Jesus M.

2003-01-01

A sequential ligand addition to the aluminum (III) cation has been studied using the B3LYP functional and a combined all-electron/pseudopotentials basis set. The aluminum complexes are compared with analogous magnesium (II) complexes. Different thermodynamical data, such as incremental binding energies, enthalpies, entropies and free energies, are presented for these addition reactions. While the magnesium (II) cation can only accommodate three negatively charged ligands, aluminum (III) accommodates four even after including bulk solvent effects. The main differences between both cations complexing with the neutral ligands, is that aluminum (III) is not able to form complexes with methanol until the number of methanol ligands is equal to 3. Magnesium (II) prefers to bind methanol and formamide when the number of ligands is small, while aluminum prefers formamide. For the largest complexes both cations prefer to bind water

Semiclassical shell structure and nuclear double-humped fission barriers

Directory of Open Access Journals (Sweden)

A. G. Magner

2010-09-01

Full Text Available We derived the semiclassical trace formulas for the level density as sums over periodic-orbit families and isolated orbits within the improved stationary phase method. Averaged level-density shell corrections and shell-structure energies are continuous through all symmetry-breaking (bifurcation points with the correct asymptotics of the standard stationary phase approach accounting for continuous symmetries. We found enhancement of the nuclear shell structure near bifurcations in the superdeformed region. Our semiclassical results for the averaged level densities with the gross-shell and more thin-shell structures and the energy shell corrections for critical deformations are in good agreement with the quantum calculations for several single-particle Hamiltonians, in particular for the potentials with a sharp spheroidal shape. Enhancement of the shell structure owing to bifurcations of the shortest 3-dimensional orbits from equatorial orbits is responsible for the second well of fission barrier in a superdeformation region.

Cooper-pair size and binding energy for unconventional superconducting systems

Science.gov (United States)

Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez

2018-06-01

The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.

Collapse analysis of toroidal shell

International Nuclear Information System (INIS)

Pomares, R.J.

1990-01-01

This paper describes a study performed to determine the collapse characteristics of a toroidal shell using finite element method (FEM) analysis. The study also included free drop testing of a quarter scale prototype to verify the analytical results. The full sized toroidal shell has a 24-inch toroidal diameter with a 24-inch tubal diameter. The shell material is type 304 strainless steel. The toroidal shell is part of the GE Model 2000 transportation packaging, and acts as an energy absorbing device. The analyses performed were on a full sized and quarter scaled models. The finite element program used in all analyses was the LIBRA code. The analytical procedure used both the elasto-plastic and large displacement options within the code. The loading applied in the analyses corresponded to an impact of an infinite rigid plane oriented normal to the drop direction vector. The application of the loading continued incrementally until the work performed by the deforming structure equalled the kinetic energy developed in the free fall. The comparison of analysis and test results showed a good correlation

Biexciton binding energy in ZnSe quantum wells and quantum wires

DEFF Research Database (Denmark)

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

2002-01-01

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

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

International Nuclear Information System (INIS)

Dorenbos, Pieter

2013-01-01

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 ϵ c (1,3+,A) in Ce 3+ 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 ϵ c (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

Nanostructured core-shell electrode materials for electrochemical capacitors

Science.gov (United States)

Jiang, Long-bo; Yuan, Xing-zhong; Liang, Jie; Zhang, Jin; Wang, Hou; Zeng, Guang-ming

2016-11-01

Core-shell nanostructure represents a unique system for applications in electrochemical energy storage devices. Owing to the unique characteristics featuring high power delivery and long-term cycling stability, electrochemical capacitors (ECs) have emerged as one of the most attractive electrochemical storage systems since they can complement or even replace batteries in the energy storage field, especially when high power delivery or uptake is needed. This review aims to summarize recent progress on core-shell nanostructures for advanced supercapacitor applications in view of their hierarchical architecture which not only create the desired hierarchical porous channels, but also possess higher electrical conductivity and better structural mechanical stability. The core-shell nanostructures include carbon/carbon, carbon/metal oxide, carbon/conducting polymer, metal oxide/metal oxide, metal oxide/conducting polymer, conducting polymer/conducting polymer, and even more complex ternary core-shell nanoparticles. The preparation strategies, electrochemical performances, and structural stabilities of core-shell materials for ECs are summarized. The relationship between core-shell nanostructure and electrochemical performance is discussed in detail. In addition, the challenges and new trends in core-shell nanomaterials development have also been proposed.

Descriptions of carbon isotopes within the energy density functional theory

International Nuclear Information System (INIS)

Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana; Tammam, M.

2014-01-01

Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in 15 C, 17 C and 19 C, and the two-neutron halo structures in 16 C and 22 C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations

CO2 sequestration using principles of shell formation

Energy Technology Data Exchange (ETDEWEB)

Lee, Seung-Woo; Jang, Young-Nam [CO2 Sequestration Research Department, Korea Institute of Geoscience and Mineral Resources (Korea, Republic of); Lee, Si-Hyun; Lim, Kyoung-Soo; Jeong, Soon-Kwan [Energy Conservation Research Department of Clean Energy System Research Center, Korea Institute of Energy Research (Korea, Republic of)

2011-06-15

The biomimetic sequestration of carbon dioxide to reduce the CO2 emitted into the atmosphere is introduced in this paper. Bivalve shells are used as a good model of CO2 sequestration in this paper, because the shell is derived from the calcium ions and CO2 in seawater. Carbonic anhydrase, hemocyte from diseased shell (HDS) and extrapallial fluid (EFP) are involved in shell formation. This paper compares the soluble protein extracted from Crassostrea gigas with bovine carbonic anhydrase II in terms of their ability to promote CO2 hydration and the production of calcium precipitates. The result demonstrates that HDS has more functional groups to bind calcium ions in aqueous systems, and a different process of calcium precipitation, than does bovine carbonic anhydrase II. To understand molecular weight and secondary protein structure, mass-spectroscopic analysis (MALDI-TOF) and circular dichroism (CD) analysis were used. With regard to EPF, EPF related to shell formation is composed of several fractions and plays a role in sequestration of CO2.

Role of shell corrections in the phenomenon of cluster radioactivity

Science.gov (United States)

Kaur, Mandeep; Singh, Bir Bikram; Sharma, Manoj K.

2018-05-01

The detailed investigation has been carried out to explore the role of shell corrections in the decay of various radioactive parent nuclei in trans-lead region, specifically, which lead to doubly magic 208Pb daughter nucleus through emission of clusters such as 14C, 18,20O, 22,24,26Ne, 28,30 Mg and 34S i. The fragmentation potential comprises of binding energies (BE), Coulomb potential (Vc) and nuclear or proximity potential (VP) of the decaying fragments (or clusters). It is relevant to mention here that the contributions of VLDM (T=0) and δU (T=0) in the BE have been analysed within the Strutinsky renormanlization procedure. In the framework of quantum mechanical fragmentation theory (QMFT), we have investigated the above mentioned cluster decays with and without inclusion of shell corrections in the fragmentation potential for spherical as well as non-compact oriented nuclei. We find that the experimentally observed clusters 14C, 18,20O, 22,24,26 Ne, 28,30 Mg and 34Si having doubly magic 208 Pb daughter nucleus are not strongly minimized, they do so only after the inclusion of shell corrections in the fragmentation potential. The nuclear structure information carried by the shell corrections have been explored via these calculations, within the collective clusterisation process of QMFT, in the study of ground state decay of radioactive nuclei. The role of different parts of fragmentation potentials such as VLDM, δU, Vc and Vp is dually analysed for better understanding of radioactive cluster decay.

Evaluation of binding energies by using quantum mechanical methods

International Nuclear Information System (INIS)

Postolache, Cristian; Matei, Lidia; Postolache, Carmen

2002-01-01

Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

Binding of Lysozyme to Spherical Poly(styrenesulfonate Gels

Directory of Open Access Journals (Sweden)

Martin Andersson

2018-01-01

Full Text Available Polyelectrolyte gels are useful as carriers of proteins and other biomacromolecules in, e.g., drug delivery. The rational design of such systems requires knowledge about how the binding and release are affected by electrostatic and hydrophobic interactions between the components. To this end we have investigated the uptake of lysozyme by weakly crosslinked spherical poly(styrenesulfonate (PSS microgels and macrogels by means of micromanipulator assisted light microscopy and small angle X-ray scattering (SAXS in an aqueous environment. The results show that the binding process is an order of magnitude slower than for cytochrome c and for lysozyme binding to sodium polyacrylate gels under the same conditions. This is attributed to the formation of very dense protein-rich shells in the outer layers of the microgels with low permeability to the protein. The shells in macrogels contain 60 wt % water and nearly charge stoichiometric amounts of lysozyme and PSS in the form of dense complexes of radius 8 nm comprising 30–60 lysozyme molecules. With support from kinetic modelling results we propose that the rate of protein binding and the relaxation rate of the microgel are controlled by the protein mass transport through the shell, which is strongly affected by hydrophobic and electrostatic interactions. The mechanism explains, in turn, an observed dependence of the diffusion rate on the apparent degree of crosslinking of the networks.

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

Science.gov (United States)

Petukh, Marharyta; Dai, Luogeng; Alexov, Emil

2016-04-12

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

Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.

Science.gov (United States)

Zhang, Yuxin; Huang, Xiaoqin; Han, Keli; Zheng, Fang; Zhan, Chang-Guo

2016-11-25

The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profile of the CocE)-(+)-cocaine binding process in comparison with that of the corresponding CocE-(-)-cocaine binding process. According to the MD simulations, the equilibrium CocE-(+)-cocaine binding mode is similar to the CocE-(-)-cocaine binding mode. However, based on the simulated free energy profiles, a significant free energy barrier (∼5 kcal/mol) exists in the CocE-(+)-cocaine binding process whereas no obvious free energy barrier exists in the CocE-(-)-cocaine binding process, although the free energy barrier of ∼5 kcal/mol is not high enough to really slow down the CocE-(+)-cocaine binding process. In addition, the obtained free energy profiles also demonstrate that (+)-cocaine and (-)-cocaine have very close binding free energies with CocE, with a negligible difference (∼0.2 kcal/mol), which is qualitatively consistent with the nearly same experimental K M values of the CocE enzyme for (+)-cocaine and (-)-cocaine. The consistency between the computational results and available experimental data suggests that the mechanistic insights obtained from this study are reasonable. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Mirror energy difference and the structure of loosely bound proton-rich nuclei around A =20

Science.gov (United States)

Yuan, Cenxi; Qi, Chong; Xu, Furong; Suzuki, Toshio; Otsuka, Takaharu

2014-04-01

The properties of loosely bound proton-rich nuclei around A =20 are investigated within the framework of the nuclear shell model. In these nuclei, the strength of the effective interactions involving the loosely bound proton s1/2 orbit is significantly reduced in comparison with that of those in their mirror nuclei. We evaluate the reduction of the effective interaction by calculating the monopole-based-universal interaction (VMU) in the Woods-Saxon basis. The shell-model Hamiltonian in the sd shell, such as USD, can thus be modified to reproduce the binding energies and energy levels of the weakly bound proton-rich nuclei around A =20. The effect of the reduction of the effective interaction on the structure and decay properties of these nuclei is also discussed.

Ultralow energy calibration of LUX detector using Xe 127 electron capture

Science.gov (United States)

Akerib, D. S.; Alsum, S.; Araújo, H. M.; Bai, X.; Bailey, A. J.; Balajthy, J.; Beltrame, P.; Bernard, E. P.; Bernstein, A.; Biesiadzinski, T. P.; Boulton, E. M.; Brás, P.; Byram, D.; Cahn, S. B.; Carmona-Benitez, M. C.; Chan, C.; Currie, A.; Cutter, J. E.; Davison, T. J. R.; Dobi, A.; Druszkiewicz, E.; Edwards, B. N.; Fallon, S. R.; Fan, A.; Fiorucci, S.; Gaitskell, R. J.; Genovesi, J.; Ghag, C.; Gilchriese, M. G. D.; Hall, C. R.; Hanhardt, M.; Haselschwardt, S. J.; Hertel, S. A.; Hogan, D. P.; Horn, M.; Huang, D. Q.; Ignarra, C. M.; Jacobsen, R. G.; Ji, W.; Kamdin, K.; Kazkaz, K.; Khaitan, D.; Knoche, R.; Larsen, N. A.; Lenardo, B. G.; Lesko, K. T.; Lindote, A.; Lopes, M. I.; Manalaysay, A.; Mannino, R. L.; Marzioni, M. F.; McKinsey, D. N.; Mei, D.-M.; Mock, J.; Moongweluwan, M.; Morad, J. A.; Murphy, A. St. J.; Nehrkorn, C.; Nelson, H. N.; Neves, F.; O'Sullivan, K.; Oliver-Mallory, K. C.; Palladino, K. J.; Pease, E. K.; Rhyne, C.; Shaw, S.; Shutt, T. A.; Silva, C.; Solmaz, M.; Solovov, V. N.; Sorensen, P.; Sumner, T. J.; Szydagis, M.; Taylor, D. J.; Taylor, W. C.; Tennyson, B. P.; Terman, P. A.; Tiedt, D. R.; To, W. H.; Tripathi, M.; Tvrznikova, L.; Uvarov, S.; Velan, V.; Verbus, J. R.; Webb, R. C.; White, J. T.; Whitis, T. J.; Witherell, M. S.; Wolfs, F. L. H.; Xu, J.; Yazdani, K.; Young, S. K.; Zhang, C.

2017-12-01

We report an absolute calibration of the ionization yields (Qy ) and fluctuations for electronic recoil events in liquid xenon at discrete energies between 186 eV and 33.2 keV. The average electric field applied across the liquid xenon target is 180 V /cm . The data are obtained using low energy Xe 127 electron capture decay events from the 95.0-day first run from LUX (WS2013) in search of weakly interacting massive particles. The sequence of gamma-ray and x-ray cascades associated with I 127 deexcitations produces clearly identified two-vertex events in the LUX detector. We observe the K-(binding energy, 33.2 keV), L-(5.2 keV), M-(1.1 keV), and N-(186 eV) shell cascade events and verify that the relative ratio of observed events for each shell agrees with calculations. The N-shell cascade analysis includes single extracted electron (SE) events and represents the lowest-energy electronic recoil in situ measurements that have been explored in liquid xenon.

Effect of binding in cyclic phosphorylation-dephosphorylation process and in energy transformation.

Science.gov (United States)

Sarkar, A; Beard, D A; Franza, B R

2006-07-01

The effects of binding on the phosphorylation-dephosphorylation cycle (PDPC) - one of the key components of the signal transduction processes - is analyzed based on a mathematical model. The model shows that binding of proteins, forming a complex, diminishes the ultrasensitivity of the PDPC to the differences in activity between kinase and phosphatase in the cycle. It is also found that signal amplification depends upon the strength of the binding affinity of the protein (phosphorylated or dephosphorylated) to other proteins . It is also observed that the amplification of signal is not only dependent on phosphorylation potential but also on binding properties and resulting adjustments in binding energies.

Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

Energy Technology Data Exchange (ETDEWEB)

Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)

2015-10-01

Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.

Gravitational collapse of a cylindrical null shell in vacuum

Directory of Open Access Journals (Sweden)

S. Khakshournia

2008-03-01

Full Text Available   Barrabès-Israel null shell formalism is used to study the gravitational collapse of a thin cylindrical null shell in vacuum. In general the lightlike matter shell whose history coincides with a null hypersurface is characterized by a surface energy density. In addition, a gravitational impulsive wave is present on this null hypersurface whose generators admit both the shear and expansion. In the case of imposing the cylindrical flatness the surface energy-momentum tensor of the matter shell on the null hypersurface vanishes and the null hyper- surface is just the history of the gravitational wave .

Scanning the parameter space of collapsing rotating thin shells

Science.gov (United States)

Rocha, Jorge V.; Santarelli, Raphael

2018-06-01

We present results of a comprehensive study of collapsing and bouncing thin shells with rotation, framing it in the context of the weak cosmic censorship conjecture. The analysis is based on a formalism developed specifically for higher odd dimensions that is able to describe the dynamics of collapsing rotating shells exactly. We analyse and classify a plethora of shell trajectories in asymptotically flat spacetimes. The parameters varied include the shell’s mass and angular momentum, its radial velocity at infinity, the (linear) equation-of-state parameter and the spacetime dimensionality. We find that plunges of rotating shells into black holes never produce naked singularities, as long as the matter shell obeys the weak energy condition, and so respects cosmic censorship. This applies to collapses of dust shells starting from rest or with a finite velocity at infinity. Not even shells with a negative isotropic pressure component (i.e. tension) lead to the formation of naked singularities, as long as the weak energy condition is satisfied. Endowing the shells with a positive isotropic pressure component allows for the existence of bouncing trajectories satisfying the dominant energy condition and fully contained outside rotating black holes. Otherwise any turning point occurs always inside the horizon. These results are based on strong numerical evidence from scans of numerous sections in the large parameter space available to these collapsing shells. The generalisation of the radial equation of motion to a polytropic equation-of-state for the matter shell is also included in an appendix.

Horizon shells and BMS-like soldering transformations

Energy Technology Data Exchange (ETDEWEB)

Blau, Matthias [Albert Einstein Center for Fundamental Physics,Institute for Theoretical Physics, University of Bern,Sidlerstrasse 5, 3012 Bern (Switzerland); O’Loughlin, Martin [University of Nova Gorica,Vipavska 13, 5000 Nova Gorica (Slovenia)

2016-03-07

We revisit the theory of null shells in general relativity, with a particular emphasis on null shells placed at horizons of black holes. We study in detail the considerable freedom that is available in the case that one solders two metrics together across null hypersurfaces (such as Killing horizons) for which the induced metric is invariant under translations along the null generators. In this case the group of soldering transformations turns out to be infinite dimensional, and these solderings create non-trivial horizon shells containing both massless matter and impulsive gravitational wave components. We also rephrase this result in the language of Carrollian symmetry groups. To illustrate this phenomenon we discuss in detail the example of shells on the horizon of the Schwarzschild black hole (with equal interior and exterior mass), uncovering a rich classical structure at the horizon and deriving an explicit expression for the general horizon shell energy-momentum tensor. In the special case of BMS-like soldering supertranslations we find a conserved shell-energy that is strikingly similar to the standard expression for asymptotic BMS supertranslation charges, suggesting a direct relation between the physical properties of these horizon shells and the recently proposed BMS supertranslation hair of a black hole.

Physicochemical Characterization of Biopolymer Chitosan Extracted from Shrimp Shells

Directory of Open Access Journals (Sweden)

Nezamaddin Mengelizadeh

2015-02-01

Full Text Available Chitosan is a deacetylated derivative of chitin, which is a naturally abundant mucopolysaccharide, supporting the matter of crustaceans, insects, and fungi. Because of its unique properties, such as non-toxicity, biodegradability, and biocompatibility, chitosan has a wide range of applications in various fields. The objective of the present work is to extract the polymer chitosan from Persian Gulf shrimp shells. In order to determine the physicochemical characteristics of the extracted chitosan, degree of deacetylation, molecular weight, water and fat binding capacities extraction rate, and apparent viscosity were measured using a variety of techniques including viscometry, weight measurement method and Fourier transform infrared spectroscopy (FTIR. The results of the study of the physicochemical properties, molecular weight (6.7×105 Da, degree of deacetylation (57%, ash content as well as yield (0.5% of the prepared chitosan indicated that shrimp processing wastes (shrimp shells are a good source of chitosan. The water binding capacity (521% and fat binding capacity (327% of the prepared chitosan are in good agreement with the other studies. The elemental analysis showed the C, H and N contents of 35.92%, 7.02%, and 8.66%, respectively. In this study, the antimicrobial activity of chitosan was evaluated against Staphylococcus aureus and Escherichia coli. The results indicated the high potential of chitosan as an antibacterial agent. Moreover, the results of the study indicated that shrimp shells are a rich source of chitin as 25.21% of the shell’s dry weight.

Self-template synthesis of double shelled ZnS-NiS1.97 hollow spheres for electrochemical energy storage

Science.gov (United States)

Wei, Chengzhen; Ru, Qinglong; Kang, Xiaoting; Hou, Haiyan; Cheng, Cheng; Zhang, Daojun

2018-03-01

In this work, double shelled ZnS-NiS1.97 hollow spheres have been achieved via a simple self-template route, which involves the synthesis of Zn-Ni solid spheres precursors as the self-template and then transformation into double shelled ZnS-NiS1.97 hollow spheres by sulfidation treatment. The as-prepared double shelled ZnS-NiS1.97 hollow spheres possess a high surface area (105.26 m2 g-1) and porous structures. Benefiting from the combined characteristics of novel structures, multi-component, high surface area and porous. When applied as electrode materials for supercapacitors, the double shelled ZnS-NiS1.97hollow spheres deliver a large specific capacitance of 696.8C g-1 at 5.0 A g-1 and a remarkable long lifespan cycling stability (less 5.5% loss after 6000 cycles). Moreover, an asymmetric supercapacitor (ASC) was assembled by utilizing ZnS-NiS1.97 (positive electrode) and activated carbon (negative electrode) as electrode materials. The as-assembled device possesses an energy density of 36 W h kg-1, which can be yet retained 25.6 W h kg-1 even at a power density of 2173.8 W Kg-1, indicating its promising applications in electrochemical energy storage. More importantly, the self-template route is a simple and versatile strategy for the preparation of metal sulfides electrode materials with desired structures, chemical compositions and electrochemical performances.

Shell model description of Ge isotopes

International Nuclear Information System (INIS)

Hirsch, J G; Srivastava, P C

2012-01-01

A shell model study of the low energy region of the spectra in Ge isotopes for 38 ≤ N ≤ 50 is presented, analyzing the excitation energies, quadrupole moments, B(E2) values and occupation numbers. The theoretical results have been compared with the available experimental data. The shell model calculations have been performed employing three different effective interactions and valence spaces. We have used two effective shell model interactions, JUN45 and jj44b, for the valence space f 5/2 pg 9/2 without truncation. To include the proton subshell f 7/2 in valence space we have employed the fpg effective interaction due to Sorlin et al., with 48 Ca as a core and a truncation in the number of excited particles.

Stable Dyonic Thin-Shell Wormholes in Low-Energy String Theory

Directory of Open Access Journals (Sweden)

Ali Övgün

2017-01-01

Full Text Available Considerable attention has been devoted to the wormhole physics in the past 30 years by exploring the possibilities of finding traversable wormholes without the need for exotic matter. In particular, the thin-shell wormhole formalism has been widely investigated by exploiting the cut-and-paste technique to merge two space-time regions and to research the stability of these wormholes developed by Visser. This method helps us to minimize the amount of the exotic matter. In this paper, we construct a four-dimensional, spherically symmetric, dyonic thin-shell wormhole with electric charge Q, magnetic charge P, and dilaton charge Σ, in the context of Einstein-Maxwell-dilaton theory. We have applied Darmois-Israel formalism and the cut-and-paste method by joining together two identical space-time solutions. We carry out the dyonic thin-shell wormhole stability analyses by using a linear barotropic gas, Chaplygin gas, and logarithmic gas for the exotic matter. It is shown that, by choosing suitable parameter values as well as equation of state parameter, under specific conditions, we obtain a stable dyonic thin-shell wormhole solution. Finally, we argue that the stability domain of the dyonic thin-shell wormhole can be increased in terms of electric charge, magnetic charge, and dilaton charge.

Deformation Behavior of Press Formed Shell by Indentation and Its Numerical Simulation

Directory of Open Access Journals (Sweden)

Minoru Yamashita

2015-01-01

Full Text Available Deformation behavior and energy absorbing performance of the press formed aluminum alloy A5052 shells were investigated to obtain the basic information regarding the mutual effect of the shell shape and the indentor. Flat top and hemispherical shells were indented by the flat- or hemispherical-headed indentor. Indentation force in the rising stage was sharper for both shell shapes when the flat indentor was used. Remarkable force increase due to high in-plane compressive stress arisen by the appropriate tool constraint was observed in the early indentation stage, where the hemispherical shell was deformed with the flat-headed indentor. This aspect is preferable for energy absorption performance per unit mass. Less fluctuation in indentation force was achieved in the combination of the hemispherical shell and similar shaped indentor. The consumed energy in the travel length of the indentor equal to the shell height was evaluated. The increase ratio of the energy is prominent when the hemispherical indentor is replaced by a flat-headed one in both shell shapes. Finite element simulation was also conducted. Deformation behaviors were successfully predicted when the kinematic hardening plasticity was introduced in the material model.

Physical property control in core/shell inorganic nanostructures for fluorescence and magnetic targeting applications

Science.gov (United States)

Roberts, Stephen K.

Nanomaterials show immense promise for the future in numerous areas of application. Properties that are unique from the bulk material and are tunable allow for innovation in material design. This thesis will focus on controlling the physical properties of core/shell nanostructures to enhance the utility of the materials. The first focus is on the impact of different solvent mixtures during the shell growth phase of SILAR based core/shell quantum dot synthesis is studied. Gaining insight into the mechanism for SILAR growth of core/shell nanoparticles allows improved synthetic yields and precursor binding, providing enhanced control to synthesis of core/shell nanoparticles. The second focus of this thesis is exploring the use of magnetic nanoparticles for magnetic drug targeting for cardiovascular conditions. Magnetic targeting for drug delivery enables increased local drug concentration, while minimizing non-specific interactions. In order to be effective for magnetic targeting, it must be shown that low magnetic strength is sufficient to capture flowing nanoparticles. By demonstrating the binding of a therapeutic agent to the surface at medicinal levels, the viability for use as a nanoparticle drug delivery system is improved.

Dyson shells: a retrospective

Science.gov (United States)

Bradbury, Robert J.

2001-08-01

More than 40 years have passed since Freeman Dyson suggested that advanced technological civilizations are likely to dismantle planets in their solar systems to harvest all of the energy their stars wastefully radiate into space. Clearly this was an idea that was ahead of its time. Since that time, dozens of SETI searches have been conducted and almost all of them have focused their attention on stars which by definition cannot be the advanced civilizations that Dyson envisioned. I will review the data that created the confusion between Dyson spheres and Dyson shells. The sources that disprove Dyson spheres while still allowing Dyson shells will be discussed. The use of outmoded ideas that have biased the few searches for Dyson Shells that have occurred will be pointed out. An update of the concept of Dyson shells to include our current knowledge of biotechnology, nanotechnology and computer science will be explored. Finally, an approach to setting limits on the abundance of Dyson shells in our galaxy using existing optical astronomical data and future optical satellites will be proposed.

Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

International Nuclear Information System (INIS)

Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

2008-01-01

The formation mechanism for the body-centred regular icosahedral structure of Li 13 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 Li 13 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 = 5.46a 0 . 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 Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

On the shell model connection of the cluster model

International Nuclear Information System (INIS)

Cseh, J.; Levai, G.; Kato, K.

2000-01-01

Complete text of publication follows. The interrelation of basic nuclear structure models is a longstanding problem. The connection between the spherical shell model and the quadrupole collective model has been studied extensively, and symmetry considerations proved to be especially useful in this respect. A collective band was interpreted in the shell model language long ago as a set of states (of the valence nucleons) with a specific SU(3) symmetry. Furthermore, the energies of these rotational states are obtained to a good approximation as eigenvalues of an SU(3) dynamically symmetric shell model Hamiltonian. On the other hand the relation of the shell model and cluster model is less well explored. The connection of the harmonic oscillator (i.e. SU(3)) bases of the two approaches is known, but it was established only for the unrealistic harmonic oscillator interactions. Here we investigate the question: Can an SU(3) dynamically symmetric interaction provide a similar connection between the spherical shell model and the cluster model, like the one between the shell and collective models? In other words: whether or not the energy of the states of the cluster bands, defined by a specific SU(3) symmetries, can be obtained from a shell model Hamiltonian (with SU(3) dynamical symmetry). We carried out calculations within the framework of the semimicroscopic algebraic cluster model, in which not only the cluster model space is obtained from the full shell model space by an SU(3) symmetry-dictated truncation, but SU(3) dynamically symmetric interactions are also applied. Actually, Hamiltonians of this kind proved to be successful in describing the gross features of cluster states in a wide energy range. The novel feature of the present work is that we apply exclusively shell model interactions. The energies obtained from such a Hamiltonian for several bands of the ( 12 C, 14 C, 16 O, 20 Ne, 40 Ca) + α systems turn out to be in good agreement with the experimental

Determination of shell correction energies at saddle point using pre-scission neutron multiplicities

International Nuclear Information System (INIS)

Golda, K.S.; Saxena, A.; Mittal, V.K.; Mahata, K.; Sugathan, P.; Jhingan, A.; Singh, V.; Sandal, R.; Goyal, S.; Gehlot, J.; Dhal, A.; Behera, B.R.; Bhowmik, R.K.; Kailas, S.

2013-01-01

Pre-scission neutron multiplicities have been measured for 12 C + 194, 198 Pt systems at matching excitation energies at near Coulomb barrier region. Statistical model analysis with a modified fission barrier and level density prescription have been carried out to fit the measured pre-scission neutron multiplicities and the available evaporation residue and fission cross sections simultaneously to constrain statistical model parameters. Simultaneous fitting of the pre-scission neutron multiplicities and cross section data requires shell correction at the saddle point

Genomics on the Half Shell: So, What do Oysters Have to do with Energy? (2010 JGI User Meeting)

Energy Technology Data Exchange (ETDEWEB)

Hedgecock, Dennis

2010-03-24

Dennis Hedgecock from the University of Southern California answers the question, "Genomics on the Half Shell: So, What Do Oysters Have to Do with Energy?" on March 24, 2010 at the 5th Annual DOE JGI User Meeting.

The detection of Salmonella typhimurium on shell eggs using a phage-based biosensor

Science.gov (United States)

Chai, Yating; Li, Suiqiong; Horikawa, Shin; Shen, Wen; Park, Mi-Kyung; Vodyanoy, Vitaly J.; Chin, Bryan A.

2011-06-01

This paper presents the direct detection of Salmonella typhimurium on shell eggs using a phage-based magnetoelastic (ME) biosensor. The ME biosensor consists of a ME resonator as the sensor platform and E2 phage as the biorecognition element that is genetically engineered to specifically bind with Salmonella typhimurium. The ME biosensor, which is a wireless sensor, vibrates with a characteristic resonant frequency under an externally applied magnetic field. Multiple sensors can easily be remotely monitored. Multiple measurement and control sensors were placed on the shell eggs contaminated by Salmonella typhimurium solutions with different known concentrations. The resonant frequency of sensors before and after the exposure to the spiked shell eggs was measured. The frequency shift of the measurement sensors was significantly different than the control sensors indicating Salmonella contamination. Scanning electron microscopy was used to confirm binding of Salmonella to the sensor surface and the resulting frequency shift results.

Polaron binding energy in polymers: poly[methyl(phenyl)silylene

Czech Academy of Sciences Publication Activity Database

Nožár, Juraj; Nešpůrek, Stanislav; Šebera, Jakub

2012-01-01

Roč. 18, č. 2 (2012), s. 623-629 ISSN 1610-2940 R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaron * polaron binding energy * polysilane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.984, year: 2012

Effect of magnetic field on the impurity binding energy of the excited ...

Indian Academy of Sciences (India)

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

Effect of magnetic field on the impurity binding energy of the excited ...

Indian Academy of Sciences (India)

Abstract. The effect of external magnetic field on the excited state energies in a spher- ical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic ...

Quantum-mechanical few-body scattering equations with half-on-shell energy-independent subsystem input

International Nuclear Information System (INIS)

Zeiger, E.M.

1978-01-01

New equations are presented for three- and four-body scattering, within the context of nonrelativistic quantum mechanics and a Hamiltonian scattering theory. For the three-body case Faddeev-type equations are presented which, although obtained from the rigorous Faddeev theory, only require two-body bound state wave functions and half-off-shell transition amplitudes as input. In addition, their effective potentials are independent of the three-body energy, and can easily be made real after an angular momentum decomposition. The equations are formulated in terms of physical transition amplitudes for three-body processes, except that in the breakup case the partial-wave amplitudes differ from the corresponding full amplitudes by a Watson final-state-interaction factor. Also presented are new equations for four-body scattering, obtained by generalizing our three-body formalism to the four-body case. These equations, although equivalent to those of Faddeev--Yakubovskii, are expressed in terms of singularity-free transition amplitudes, and their energy-independent effective potentials require only half-on-shell subsystem transition amplitudes (and bound state wave functions) as input. However, due to the detailed index structure of the Faddeev--Yakubovskii formalsim, the result of the generalization is considerably more complicated than in the three-body case

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

Science.gov (United States)

Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2014-02-01

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

Development of Mortar Simulator with Shell-In-Shell System – Problem of External Ballistics

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A. Fedaravicius

2007-01-01

Full Text Available The shell-in-shell system used in the mortar simulator raises a number of non-standard technical and computational problems starting from the requirement to distribute the propelling blast energy between the warhead and the ballistic barrel, finishing with the requirement that the length of warhead's flight path must be scaled to combat shell firing tables. The design problem of the simulator is split into two parts – the problem of external ballistics where the initial velocities of the warhead must be determined, and the problem of internal ballistics – where the design of the cartridge and the ballistic barrel must be performed.

Descriptions of carbon isotopes within the energy density functional theory

Energy Technology Data Exchange (ETDEWEB)

Ismail, Atef [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia and Department of Physics, Al-Azhar University, 71524 Assiut (Egypt); Cheong, Lee Yen; Yahya, Noorhana [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Tammam, M. [Department of Physics, Al-Azhar University, 71524 Assiut (Egypt)

2014-10-24

Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.

Hypernuclear interactions and the binding energies of and hypernuclei

Energy Technology Data Exchange (ETDEWEB)

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

1988-01-01

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

Charge compensation and binding energy referencing in XPS analysis

International Nuclear Information System (INIS)

Metson, J.B.

1999-01-01

Full text: The past decade has seen a number of significant advances in the capabilities of commercial X-ray Photoelectron spectrometers. Of note have been the near universal adoption of monochromatised X-ray sources, very useful advances in spatial resolution, particularly in spectroscopy, and radical developments in sample handling and automation. However one of the most significant advances has been the development of several relatively new concepts in charge compensation. Throughout the evolution of XPS, the ability to compensate for surface charging and accurately determine binding energies, particularly with electrically inhomogenous samples, has remained one of the most intractable problems. Beginning perhaps with the Kratos, 'in the lens' electrostatic mirror/electron source coupled with a magnetic snorkel lens, a number of concepts have been advanced which take a quite different conceptual approach to charge compensation. They differ in a number of quite fundamental ways to the electron flood type compensators widely used and absolutely essential with instruments based on monochromatised sources. The concept of the local return of secondary electrons to their point of emission, largely negates the problems associated with differential charging across different regions of the surface, and suggests the possibility of overcoming one of the central limitations of XPS, that is the inability to compare absolute binding energies of species in different electrical as well as chemical environments. The general status of charge compensation and the use of internal binding energy references in XPS will be reviewed, along with some practical examples of where these techniques work, and where there is clearly still room for further development. Copyright (1999) Australian X-ray Analytical Association Inc

Inner-shell/subshell photoionization cross section measurements using a gamma excited variable energy X-ray source

Energy Technology Data Exchange (ETDEWEB)

Sood, B S; Allawadhi, K L; Arora, S K [Punjabi Univ., Patiala (India). Nuclear Science Labs.

1982-02-15

The method developed for the determination of K/L shell photoionization cross sections in various elements, 39 <= Z <= 92, in the characteristic X-ray energy region using a gamma excited variable energy X-ray source has been used for the measurement of Lsub(III) subshell photoionization cross section in Pb, Th and U. The measurements are made at the K X-ray energies of Rb, Nb and Mo, since these are able to excite selectively the Lsub(III) subshells of Pb, Th and U, respectively. The results, when compared with theoretical calculations of Scofield, are found to agree within the uncertainties of determination.

Measurement of differential incoherent scattering cross-sections of 145 keV photons from K-shell electrons

Energy Technology Data Exchange (ETDEWEB)

Acharya, V B; Ghumman, B S [Punjabi Univ., Patiala (India). Dept. of Physics

1980-06-01

Differential cross-sections for incoherent scattering of 145 keV photons from K-shell electrons of tin, silver and molybdenum have been measured at 110deg to investigate the effect of electron binding on differential cross-sections in the low energy region. The incoherent scattered photons are selected in coincidence with X-rays which follow the vacancies caused by the ejection of the electrons. NaI(Tl) scintillators are used for the detection of scattered photons and emitted X-rays. The experimental results are compared with the available theoretical data.

Fabrication of Foam Shells for ICF Experiments

Science.gov (United States)

Czechowicz, D. G.; Acenas, O.; Flowers, J. S.; Nikroo, A.; Paguio, R. R.; Schroen, D. G.; Streit, J.; Takagi, M.

2004-11-01

The General Atomics/Schafer team has developed processes to fabricate foam shells targets suitable for ICF experiments. The two most common chemical systems used to produce foam shells have been resorcinol-formaldehyde (R/F) aerogel and divinylbenzene (DVB). Spherical targets have been made in the form of shells and beads having diameters ranging from approximately 0.5 mm to 4.0 mm, and having densities from approximately 100 mg/cc to 250 mg/cc. The work on R/F foam shells has been concentrated on 1) shell fabrication process improvement to obtain high yields ( ˜25%) and 2) depositing a reliable permeation barrier to provide shells for ongoing direct drive experiments at LLE. Development of divinylbenzene foam shells has been mainly directed towards Inertial Fusion Energy applications (at densities as low as 30 mg/cc) and recently for shells for experiments at LLE. Details of the relevant metrology and properties of these foams as well as the range of targets currently available will be discussed.

Synthesis and Performances of Phase Change Microcapsules with a Polymer/Diatomite Hybrid Shell for Thermal Energy Storage

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Yanli Sun

2018-05-01

Full Text Available The mechanical behavior of phase-change microcapsules (microPCMs is of vital significance for practical applications in thermal energy storage. Hence, a new type of microPCMs based on an n-octadecane (C18 core and a melamine-urea-formaldehyde (MUF/diatomite hybrid shell was developed through in situ polymerization. Based on SEM micrographs, most microPCMs exhibited a nearly spherical and smooth microstructure, with broadened particle size distributions. It was confirmed by Fourier transform infrared (FTIR that successful polymerization of diatomite into the microPCMs occurred, and that additional diatomite had no effect on the core coated by the shell. In addition, the results of the differential scanning calorimeter (DSC and Atomic Force Microscopy (AFM demonstrated that the mechanical properties of the microPCMs were remarkably improved by the addition of a moderate amount of diatomite, but that the heat enthalpy and encapsulated efficiency (η decreased slightly. The incorporation of 2 wt % diatomite resulted in the average Young’s modulus of microPCMs, which was 1.64 times greater than those of microPCMs without diatomite. Furthermore, the melting and crystallization enthalpies and the encapsulated efficiency of the microPCMs were as high as 237.6 J/g, 234.4 J/g and 77.90%, respectively. The microPCMs with a polymer/diatomite hybrid shell may become the potential materials in the application of thermal energy storage.

Creep buckling of shell structures

International Nuclear Information System (INIS)

Miyazaki, Noriyuki; Hagihara, Seiya

2015-01-01

The present article contains a review of the literatures on the creep buckling of shell structures published from late 1950's to recent years. In this article, the creep buckling studies on circular cylindrical shells, spherical shells, partial cylindrical shells and other shells are reviewed in addition to creep buckling criteria. Creep buckling is categorized into two types. One is the creep buckling due to quasi-static instability, in which the critical time for creep buckling is determined by tracing a creep deformation versus time curve. The other is the creep buckling due to kinetic instability, in which the critical time can be determined by examining the shape of total potential energy in the vicinity of a quasi-static equilibrium state. Bifurcation buckling and snap-through buckling during creep deformation belong to this type of creep buckling. A few detailed descriptions are given to the bifurcation and snap-through type of creep buckling based on the present authors' works. (author)

Coulomb ionization of inner shells by heavy charged particles

International Nuclear Information System (INIS)

Lapicki, G.

1975-01-01

The theory of inner-shell Coulomb ionization by heavy charged particles, of atomic number small compared to the target atomic number, is developed through the extension of work by Brandt and his coworkers for K shells to L shells. In slow collisions relative to the characteristic times of the inner shell electrons, the quantum-mechanical predictions in the plane-wave Born approximation (PWBA) can exceed experimental cross sections by orders of magnitude. The effects of the perturbation of the atom by and the Coulomb deflection of the particle during collisions are included in the theory. The perturbed atomic states amount to a binding of the inner-shell electrons to the moving particle in slow collisions, and to a polarization of the inner shells by the particle passing at large impact parameters during nonadiabatic collisions. These effects, not contained in the PWBA, are treated in the framework of the perturbed stationary state (PSS) theory for slow collisions and in terms of the harmonic oscillator model of Ashley, Brandt, and Ritchie for stopping powers in fast collisions. The effect of the Coulomb deflection of the particle in the field of the target nucleus on the cross sections is incorporated in the semiclassical approximation of Bang and Hansteen. Except for the lightest target atoms, the contribution of electron capture by the particles to inner-shell ionizations is shown to be negligible. The theory as developed earlier for the K shell, and here for L shells, agrees well with the vast body of experimental data on inner-shell Coulomb ionization by heavy charged particles

Synthesis of Aqueous CdTe/CdS/ZnS Core/shell/shell Quantum Dots by a Chemical Aerosol Flow Method

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Chen Dong

2009-01-01

Full Text Available Abstract This work described a continuous method to synthesize CdTe/CdS/ZnS core/shell/shell quantum dots. In an integrated system by flawlessly combining the chemical aerosol flow system working at high temperature (200–300°C to generate CdTe/CdS intermediate products and an additional heat-up setup at relatively low temperature to overcoat the ZnS shells, the CdTe/CdS/ZnS multishell structures were realized. The as-synthesized CdTe/CdS/ZnS core/shell/shell quantum dots are characterized by photoluminescence spectra, X-ray diffraction (XRD, energy-dispersive X-ray spectra (EDS, transmission electron microscopy (TEM, and high-resolution transmission electron microscopy (HRTEM. Fluorescence and XRD results confirm that the obtained quantum dots have a core/shell/shell structure. It shows the highest quantum yield above 45% when compared to the rhodamine 6G. The core/shell/shell QDs were more stable via the oxidation experiment by H2O2.

Designing of an artificial light energy converter in the form of short-chain dyad when combined with core-shell gold/silver nanocomposites.

Science.gov (United States)

Dutta Pal, Gopa; Paul, Somnath; Bardhan, Munmun; De, Asish; Ganguly, Tapan

2017-06-05

UV-vis absorption, steady state and time resolved fluorescence and absorption spectroscopic investigations demonstrate that the short chain dyad MNTMA when combined with gold-silver core-shell (Au@Ag) nanocomposite , forms elongated conformers in the excited state whereas for the dyad - Ag (spherical) system the majority of dyads remains in a folded conformation. In the dyad-core-shell nanocomposite system, energy wasting charge recombination rate slows down primarily due to elongated conformation and thus it may be anticipated that this hybrid nanocomposite system may serve as a better light energy conversion device. Copyright © 2017 Elsevier B.V. All rights reserved.

A solar-thermal energy harvesting scheme: enhanced heat capacity of molten HITEC salt mixed with Sn/SiO(x) core-shell nanoparticles.

Science.gov (United States)

Lai, Chih-Chung; Chang, Wen-Chih; Hu, Wen-Liang; Wang, Zhiming M; Lu, Ming-Chang; Chueh, Yu-Lun

2014-05-07

We demonstrated enhanced solar-thermal storage by releasing the latent heat of Sn/SiO(x) core-shell nanoparticles (NPs) embedded in a eutectic salt. The microstructures and chemical compositions of Sn/SiO(x) core-shell NPs were characterized. In situ heating XRD provides dynamic crystalline information about the Sn/SiO(x) core-shell NPs during cyclic heating processes. The latent heat of ∼29 J g(-1) for Sn/SiO(x) core-shell NPs was measured, and 30% enhanced heat capacity was achieved from 1.57 to 2.03 J g(-1) K(-1) for the HITEC solar salt without and with, respectively, a mixture of 5% Sn/SiO(x) core-shell NPs. In addition, an endurance cycle test was performed to prove a stable operation in practical applications. The approach provides a method to enhance energy storage in solar-thermal power plants.

On the shell-model-connection of the cluster model

International Nuclear Information System (INIS)

Cseh, J.

2000-01-01

Complete text of publication follows. The interrelation of basic nuclear structure models is a longstanding problem. The connection between the spherical shell model and the quadrupole collective model has been studied extensively, and symmetry considerations proved to be especially useful in this respect. A collective band was interpreted in the shell model language long ago [1] as a set of states (of the valence nucleons) with a specific SU(3) symmetry. Furthermore, the energies of these rotational states are obtained to a good approximation as eigenvalues of an SU(3) dynamically symmetric shell model Hamiltonian. On the other hand the relation of the shell model and cluster model is less well explored. The connection of the harmonic oscillator (i.e. SU(3)) bases of the two approaches is known [2] but it was established only for the unrealistic harmonic oscillator interactions. Here we investigate the question: Can an SU(3) dynamically symmetric interaction provide a similar connection between the spherical shell model and the cluster model, like the one between the shell and collective models? In other words: whether or not the energy of the states of the cluster bands, defined by a specific SU(3) symmetries, can be obtained from a shell model Hamiltonian (with SU(3) dynamical symmetry). We carried out calculations within the framework of the semimicroscopic algebraic cluster model [3,4] in order to find an answer to this question, which seems to be affirmative. In particular, the energies obtained from such a Hamiltonian for several bands of the ( 12 C, 14 C, 16 O, 20 Ne, 40 Ca) + α systems turn out to be in good agreement with the experimental values. The present results show that the simple and transparent SU(3) connection between the spherical shell model and the cluster model is valid not only for the harmonic oscillator interactions, but for much more general (SU(3) dynamically symmetric) Hamiltonians as well, which result in realistic energy spectra. Via

Performance analysis of nanodisk and core/shell/shell-nanowire type III-Nitride heterojunction solar cell for efficient energy harvesting

Science.gov (United States)

Routray, S. R.; Lenka, T. R.

2017-11-01

Now-a-days III-Nitride nanowires with axial (nanodisk) and radial (core/shell/shell-nanowire) junctions are two unique and potential methods for solar energy harvesting adopted by worldwide researchers. In this paper, polarization behavior of GaN/InGaN/GaN junction and its effect on carrier dynamics of nanodisk and CSS-nanowire type solar cells are intensively studied and compared with its planar counterpart by numerical simulations using commercially available Victory TCAD. It is observed that CSS-NW with hexagonal geometrical shapes are robust to detrimental impact of polarization charges and could be good enough to accelerate carrier collection efficiency as compared to nanodisk and planar solar cells. This numerical study provides an innovative aspect of fundamental device physics with respect to polarization charges in CSS-NW and nanodisk type junction towards photovoltaic applications. The internal quantum efficiencies (IQE) are also discussed to evaluate carrier collection mechanisms and recombination losses in each type of junctions of solar cell. Finally, it is interesting to observe a maximum conversion efficiency of 6.46% with 91.6% fill factor from n-GaN/i-In0.1Ga0.9N/p-GaN CSS-nanowire solar cell with an optimized thickness of 180 nm InGaN layer under one Sun AM1.5 illumination.

On-the-energy-shell approximation for the heavy ion couple-channels problems

International Nuclear Information System (INIS)

Carlson, B.V.; Hussein, M.S.

Starting with the coupled channels equations describing multiple Coulomb excitations in heavy ion collisions an approximation scheme is developed based on replacing the channel Green's functions by their on-the-energy shell forms, which permits an exact analytic solution for the scattering matrix. The trivially equivalent Coulomb polarization potential valid for strong coupling and small energy loss in the excitation processes is constructed. This potential is seen to have a very simple r-dependence. A simple formula for the sub-barrier elastic scattering cross section is then derived both by using the WRB approximation and by summing the Born series for the T-matrix. Comparison of the two forms for the elastic cross section shows that they give almost identical numerical results in the small coupling limit only. The results are also compared with the predictions of the Alder-Winther theory. (Author) [pt

Excitation Energies of Superdeformed States in 196Pb: Towards a Systematic Study of the Second Well in Pb Isotopes

International Nuclear Information System (INIS)

Wilson, A.N.; Singh, A.K.; Huebel, H.; Rossbach, D.; Schonwasser, G.; Davidson, P.M.; Dracoulis, G.D.; Lane, G.J.; Goergen, A.; Korichi, A.; Hannachi, F.; Lopez-Martens, A.; Astier, A.; Azaiez, F.; Bourgeois, C.; Bazzacco, D.; Kroell, T.; Rossi-Alvarez, C.; Buforn, N.; Redon, N.

2005-01-01

The excitation energy of the lowest-energy superdeformed band in 196 Pb is established using the techniques of time-correlated γ-ray spectroscopy. Together with previous measurements on 192 Pb and 194 Pb, this result allows superdeformed excitation energies, binding energies, and two-proton and two-neutron separation energies to be studied systematically, providing stringent tests for current nuclear models. The results are examined for evidence of a 'superdeformed shell gap'

Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

Science.gov (United States)

Dolenc, Jožica; Oostenbrink, Chris; Koller, Jože; van Gunsteren, Wilfred F.

2005-01-01

Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand–solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand–DNA binding. PMID:15687382

Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site.

Science.gov (United States)

Dolenc, Jozica; Oostenbrink, Chris; Koller, Joze; van Gunsteren, Wilfred F

2005-01-01

Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG).d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand-solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand-DNA binding.

Static black hole and vacuum energy: thin shell and incompressible fluid

Science.gov (United States)

Ho, Pei-Ming; Matsuo, Yoshinori

2018-03-01

With the back reaction of the vacuum energy-momentum tensor consistently taken into account, we study static spherically symmetric black-hole-like solutions to the semi-classical Einstein equation. The vacuum energy is assumed to be given by that of 2-dimensional massless scalar fields, as a widely used model in the literature for black holes. The solutions have no horizon. Instead, there is a local minimum in the radius. We consider thin shells as well as incompressible fluid as the matter content of the black-hole-like geometry. The geometry has several interesting features due to the back reaction of vacuum energy. In particular, Buchdahl's inequality can be violated without divergence in pressure, even if the surface is below the Schwarzschild radius. At the same time, the surface of the star can not be far below the Schwarzschild radius for a density not much higher than the Planck scale, and the proper distance from its surface to the origin can be very short even for very large Schwarzschild radius. The results also imply that, contrary to the folklore, in principle the Boulware vacuum can be physical for black holes.

Binding energies of double-Λ hypernuclei and ΛΛ G-matrix

International Nuclear Information System (INIS)

Himeno, Hiroyuki; Sakuda, Toshimi; Nagata, Sinobu; Yamamoto, Yasuo.

1993-01-01

Binding energies of double-Λ hypernuclei ΛΛ 10 Be, ΛΛ 13 B and ΛΛ 6 He are calculated on the basis of G-matrix theory in finite nuclei. The core + Λ + Λ three-body model is adopted and the G-matrix for ΛΛ interaction is treated consistently with the model space. As the bare interaction the Nijmegen model D and model F are used. It is discussed that the consistency of the interaction with the model space is very important to calculate reliably the binding energies. It is shown that if the new event of double-Λ hypernuclei is interpreted as ΛΛ 13 B, model D reproduces the experimental data very well, whereas model F does not. (author)

Stability of the Regular Hayward Thin-Shell Wormholes

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M. Sharif

2016-01-01

Full Text Available The aim of this paper is to construct regular Hayward thin-shell wormholes and analyze their stability. We adopt Israel formalism to calculate surface stresses of the shell and check the null and weak energy conditions for the constructed wormholes. It is found that the stress-energy tensor components violate the null and weak energy conditions leading to the presence of exotic matter at the throat. We analyze the attractive and repulsive characteristics of wormholes corresponding to ar>0 and ar<0, respectively. We also explore stability conditions for the existence of traversable thin-shell wormholes with arbitrarily small amount of fluid describing cosmic expansion. We find that the space-time has nonphysical regions which give rise to event horizon for 0shell wormholes.

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

Science.gov (United States)

Cournia, Zoe; Allen, Bryce; Sherman, Woody

2017-12-26

Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives

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

DEFF Research Database (Denmark)

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

1997-01-01

We report a systematic study of exciton binding energies and lifetimes in InGaAs/GaAs quantum wells. The experimental binding energies have been deduced from photoluminescence excitation measurements taking into account the contribution of the 2s state of the exciton and the line broadening...

YIELDS OF IONS AND EXCITED STATES IN NONPOLAR LIQUIDS EXPOSED TO X-RAYS OF 1 TO 30 KEV ENERGY

International Nuclear Information System (INIS)

HOLROYD, R.A.

1999-01-01

When x-rays from a synchrotron source are absorbed in a liquid, the x-ray energy (E x ) is converted by the photoelectric effect into the kinetic energy of the electrons released. For hydrocarbons, absorption by the K-electrons of carbon dominates. Thus the energy of the photoelectron (E pe ) is E x -E b , where E b is the K-shell binding energy of carbon. Additional electrons with energy equal to E b is released in the Auger process that fills the hole in the K-shell. These energetic electrons will produce many ionizations, excitations and products. The consequences of the high density of ionizations and excitations along the track of the photoelectron and special effects near the K-edge are examined here

Study of the influence of the shell correction energy on the nuclear reactions leading to the region of the superheavy nuclei

International Nuclear Information System (INIS)

Marchix, A.

2007-11-01

The aim of this work is to study the influence of shell correction energy on the deexcitation of superheavy nuclei. For that purpose, a new statistical code, called Kewpie2, which is based on an original algorithm allowing to have access to very weak probabilities, was developed. The results obtained with Kewpie2 have been compared to the experimental data on residue cross sections obtained by cold fusion (Z=108 to Z=113) and by hot fusion (Z=112, Z=114 and Z=116), as well as data on fission times (Z=114, Z=120 and Z=126). Constraints on the microscopic structure of the studied nuclei have been obtained by means of the shell correction energy. By adjusting the intrinsic parameters of the models of fusion in order to reproduce the data on the fusion cross sections, this study shows the necessity of decreasing very strongly the shell correction energy predicted by the calculations of Moller and Nix, during the study of the residues cross sections as well for the nuclei produced by cold fusion as by hot fusion. On the other hand, during the confrontation of the results of Kewpie2 to the data on mean fission times, it is rather advisable to increase it. A shift of the proton shell closure predicted for Z=114 by the calculations of Moller and Nix towards larger Z would allow to explain these opposite conclusions. In this thesis, we also have shown the significant influence of the inclusion of isomeric states on fission times for the superheavy nuclei. (author)

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

Directory of Open Access Journals (Sweden)

Bodee Nutho

2014-11-01

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

Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

International Nuclear Information System (INIS)

Koepf, W.; Barreiro, L.A.

1996-01-01

Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs

Ni3Si(Al)/a-SiOx core shell nanoparticles: characterization, shell formation, and stability

Science.gov (United States)

Pigozzi, G.; Mukherji, D.; Gilles, R.; Barbier, B.; Kostorz, G.

2006-08-01

We have used an electrochemical selective phase dissolution method to extract nanoprecipitates of the Ni3Si-type intermetallic phase from two-phase Ni-Si and Ni-Si-Al alloys by dissolving the matrix phase. The extracted nanoparticles are characterized by transmission electron microscopy, energy-dispersive x-ray spectrometry, x-ray powder diffraction, and electron powder diffraction. It is found that the Ni3Si-type nanoparticles have a core-shell structure. The core maintains the size, the shape, and the crystal structure of the precipitates that existed in the bulk alloys, while the shell is an amorphous phase, containing only Si and O (SiOx). The shell forms around the precipitates during the extraction process. After annealing the nanoparticles in nitrogen at 700 °C, the tridymite phase recrystallizes within the shell, which remains partially amorphous. In contrast, on annealing in air at 1000 °C, no changes in the composition or the structure of the nanoparticles occur. It is suggested that the shell forms after dealloying of the matrix phase, where Si atoms, the main constituents of the shell, migrate to the surface of the precipitates.

Stiffeners in variational-difference method for calculating shells with complex geometry

Directory of Open Access Journals (Sweden)

Ivanov Vyacheslav Nikolaevich

2014-05-01

Full Text Available We have already considered an introduction of reinforcements in the variational-difference method (VDM of shells analysis with complex shape. At the moment only ribbed shells of revolution and shallow shells can be calculated with the help of developed analytical and finite-difference methods. Ribbed shells of arbitrary shape can be calculated only using the finite element method (FEM. However there are problems, when using FEM, which are absent in finite- and variational-difference methods: rigid body motion; conforming trial functions; parameterization of a surface; independent stress strain state. In this regard stiffeners are entered in VDM. VDM is based on the Lagrange principle - the principle of minimum total potential energy. Stress-strain state of ribs is described by the Kirchhoff-Clebsch theory of curvilinear bars: tension, bending and torsion of ribs are taken into account. Stress-strain state of shells is described by the Kirchhoff-Love theory of thin elastic shells. A position of points of the middle surface is defined by curvilinear orthogonal coordinates α, β. Curved ribs are situated along coordinate lines. Strain energy of ribs is added into the strain energy to account for ribs. A matrix form of strain energy of ribs is formed similar to a matrix form of the strain energy of the shell. A matrix of geometrical characteristics of a rib is formed from components of matrices of geometric characteristics of a shell. A matrix of mechanical characteristics of a rib contains rib’s eccentricity and geometrical characteristics of a rib’s section. Derivatives of displacements in the strain vector are replaced with finite-difference relations after the middle surface of a shell gets covered with a grid (grid lines coincide with the coordinate lines of principal curvatures. By this case the total potential energy functional becomes a function of strain nodal displacements. Partial derivatives of unknown nodal displacements are

Exciton binding energy in a pyramidal quantum dot

Science.gov (United States)

Anitha, A.; Arulmozhi, M.

2018-05-01

The effects of spatially dependent effective mass, non-parabolicity of the conduction band and dielectric screening function on exciton binding energy in a pyramid-shaped quantum dot of GaAs have been investigated by variational method as a function of base width of the pyramid. We have assumed that the pyramid has a square base with area a× a and height of the pyramid H=a/2. The trial wave function of the exciton has been chosen according to the even mirror boundary condition, i.e. the wave function of the exciton at the boundary could be non-zero. The results show that (i) the non-parabolicity of the conduction band affects the light hole (lh) and heavy hole (hh) excitons to be more bound than that with parabolicity of the conduction band, (ii) the dielectric screening function (DSF) affects the lh and hh excitons to be more bound than that without the DSF and (iii) the spatially dependent effective mass (SDEM) affects the lh and hh excitons to be less bound than that without the SDEM. The combined effects of DSF and SDEM on exciton binding energy have also been calculated. The results are compared with those available in the literature.

Non-abelian binding energies from the lightcone bootstrap

Energy Technology Data Exchange (ETDEWEB)

Li, Daliang [Department of Physics, Yale University,New Haven, CT 06511 (United States); Department of Physics and Astronomy, Johns Hopkins University,Baltimore, MD 21218 (United States); Meltzer, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); Poland, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)

2016-02-23

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{sub T}, current central charge C{sub 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{sub 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.

Exploring the potential of climate adaptive building shells

NARCIS (Netherlands)

Loonen, R.C.G.M.; Trcka, M.; Hensen, J.L.M.

2011-01-01

Building shells with adaptive, rather than static properties, intuitively offer opportunities for both energy savings and comfort enhancements. Progress in this field is characterized by fragmented developments, and the most effective type of climate adaptive building shell (CABS) behaviour is still

Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method.

Directory of Open Access Journals (Sweden)

Marharyta Petukh

2015-07-01

Full Text Available A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based component, and an additional set of statistical terms delivered from statistical investigation of physico-chemical properties of protein complexes. While the approach is rigid body approach and does not explicitly consider plausible conformational changes caused by the binding, the effect of conformational changes, including changes away from binding interface, on electrostatics are mimicked with amino acid specific dielectric constants. This provides significant improvement of SAAMBE predictions as indicated by better match against experimentally determined binding free energy changes over 1300 mutations in 43 proteins. The final benchmarking resulted in a very good agreement with experimental data (correlation coefficient 0.624 while the algorithm being fast enough to allow for large-scale calculations (the average time is less than a minute per mutation.

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets

Directory of Open Access Journals (Sweden)

Qiang Wang

2018-02-01

Full Text Available We report the preparation of monolayer (n = 1, few-layer (n = 2–5 and 3D (n = ∞ organic lead bromide perovskite nanoplatelets (NPLs by tuning the molar ratio of methylammonium bromide (MABr and hexadecammonium bromide (HABr. The absorption spectrum of the monolayer (HA2PbBr4 perovskite NPLs shows about 138 nm blue shift from that of 3D MAPbBr3 perovskites, which is attributed to strong quantum confinement effect. We further investigate the two-photon photoluminescence (PL of the NPLs and measure the exciton binding energy of monolayer perovskite NPLs using linear absorption and two-photon PL excitation spectroscopy. The exciton binding energy of monolayer perovskite NPLs is about 218 meV, which is far larger than tens of meV in 3D lead halide perovskites.

Intershell correlations in photoionization of outer shells

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya. [The Racah Institute of Physics, The Hebrew University of Jerusalem, Jerusalem 91904 (Israel); A.F. Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation); Chernysheva, L.V. [A.F. Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation); Drukarev, E.G. [National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute, St. Petersburg 188300 (Russian Federation)

2016-02-15

We demonstrate that the cross sections for photoionization of the outer shells are noticeably modified at the photon energies close to the thresholds of ionization of the inner shells due to correlations with the latter. The correlations may lead to increase or to decrease of the cross sections just above the ionization thresholds.

Intershell correlations in photoionization of outer shells

International Nuclear Information System (INIS)

Amusia, M.Ya.; Chernysheva, L.V.; Drukarev, E.G.

2016-01-01

We demonstrate that the cross sections for photoionization of the outer shells are noticeably modified at the photon energies close to the thresholds of ionization of the inner shells due to correlations with the latter. The correlations may lead to increase or to decrease of the cross sections just above the ionization thresholds.

Fabrication of CuO–Pt core–shell nanohooks by in situ reconstructing the Pt-shells

Science.gov (United States)

Cao, Fan; Zheng, He; Zhao, Ligong; Huang, Rui; Jia, Shuangfeng; Liu, Huihui; Li, Lei; Wang, Zhao; Hu, Yongming; Gu, Haoshuang; Wang, Jianbo

2018-05-01

The design of various nanostructures with specific compositions and shapes is highly demanded due to the widespread use of micro/nano electro-mechanical systems. In this work, one-dimensional CuO–Pt core–shell nanowires (NWs) are acquired by depositing Pt nanoparticles onto CuO NWs and then mechanically-shaped into nanohooks. Subsequently, the hook-like shape is maintained by the Pt-shell which is reconstructed via Joule heat and re-solidified after cooling down, during which the elastic strain energy is stored in the CuO-core. The results provide a simple strategy to design nanostructures with various compositions and shapes, implying the potential applications in mechanical energy storage and shape memory nanodevices.

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

Science.gov (United States)

Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien

2018-01-01

The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.

Measurement of Exciton Binding Energy of Monolayer WS2

Science.gov (United States)

Chen, Xi; Zhu, Bairen; Cui, Xiaodong

Excitonic effects are prominent in monolayer crystal of transition metal dichalcogenides (TMDCs) because of spatial confinement and reduced Coulomb screening. Here we use linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE) to measure the exciton binding energy of monolayer WS2. Peaks for excitonic absorptions of the direct gap located at K valley of the Brillouin zone and transitions from multiple points near Γ point of the Brillouin zone, as well as trion side band are shown in the linear absorption spectra of WS2. But there is no gap between distinct excitons and the continuum of the interband transitions. Strong electron-phonon scattering, overlap of excitons around Γ point and the transfer of the oscillator strength from interband continuum to exciton states make it difficult to resolve the electronic interband transition edge even down to 10K. The gap between excited states of the band-edge exciton and the single-particle band is probed by TP-PLE measurements. And the energy difference between 1s exciton and the single-particle gap gives the exciton binding energy of monolayer WS2 to be about 0.71eV. The work is supported by Area of excellency (AoE/P-04/08), CRF of Hong Kong Research Grant Council (HKU9/CRF/13G) and SRT on New Materials of The University of Hong Kong.

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: 1.561, year: 2015

Core excitations across the neutron shell gap in 207Tl

Directory of Open Access Journals (Sweden)

E. Wilson

2015-07-01

Full Text Available The single closed-neutron-shell, one proton–hole nucleus 207Tl was populated in deep-inelastic collisions of a 208Pb beam with a 208Pb target. The yrast and near-yrast level scheme has been established up to high excitation energy, comprising an octupole phonon state and a large number of core excited states. Based on shell-model calculations, all observed single core excitations were established to arise from the breaking of the N=126 neutron core. While the shell-model calculations correctly predict the ordering of these states, their energies are compressed at high spins. It is concluded that this compression is an intrinsic feature of shell-model calculations using two-body matrix elements developed for the description of two-body states, and that multiple core excitations need to be considered in order to accurately calculate the energy spacings of the predominantly three-quasiparticle states.

Mechanical characteristics of fully mechanized top-coal caving face and surrounding rock stress shell

Energy Technology Data Exchange (ETDEWEB)

Xie Guang-xiang [Anhui University of Science and Technology, Huainan (China)

2005-06-15

The distribution of surrounding rock stress in fully mechanized top-coal caving (FMTC) face was fully researched by large-scale and non-linear three-dimensional numerical simulation and equivalent laboratory. The results show that, there is the structure that is made of macroscopical stress shell composed of high stress binds in overlying strata of FMTC face. Stress shell, which bears and pass load of overlying strata, is primary supporting body. The stress in skewback of stress shell forms abutment pressure of surrounding rock in vicinity of working face. Bond-beam structure lies in reducing zone under stress shell. It only bear partial burden of strata under stress shell. The uppermost mechanical characteristic of FMTC face is lying in the low stress area under stress shell. It is the essential cause of strata behaviors of FMTC face relaxation. On the basis of analyzing stress shell, the mechanical essence that top coal performs a function of bedding is demonstrated. 4 refs., 7 figs.

Simple method for determining binding energies of fullerene and complex atomic negative ions

Science.gov (United States)

Felfli, Zineb; Msezane, Alfred

2017-04-01

A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

A finite-element for the analysis of shell intersections

International Nuclear Information System (INIS)

Koves, W.J.; Nair, S.

1994-01-01

The analysis of discontinuity stresses at shell intersections is a problem of great importance in several major industries. Some of the major areas of interest are pressure-containing equipment, such as reactors and piping, in the nuclear and fossil power industry; pressure vessels and heat exchangers in the petrochemical industry; bracing in offshore oil platforms; and aerospace structures. A specialized shell-intersection finite element, which is compatible with adjoining shell elements, has been developed that has the capability of physically representing the complex three-dimensional geometry and stress state at shell intersections. The element geometry is a contoured shape that matches a wide variety of practical nozzle configurations used in ASME Code pressure vessel construction, and allows computational rigor. A closed-form theory of elasticity solution was used to compute the stress state and strain energy in the element. The concept of an energy-equivalent nodal displacement and force vector set was then developed to allow complete compatibility with adjoining shell elements and retain the analytical rigor within the element. This methodology provides a powerful and robust computation scheme that maintains the computational efficiency of shell element solutions. The shell-intersection element was then applied to the cylinder-sphere and cylinder-cylinder intersection problems

Simultaneous K plus L shell ionized atoms during heavy-ion ...

Indian Academy of Sciences (India)

The fraction of simultaneous K plus L shell ionized atoms is estimated in Fe, Co and Cu elements using carbon ions at different projectile energies. The present results indicate that the fraction of simultaneous K plus L shell ionization probability decreases with increase in projectile energy as well as with increase in the ...

Ni(3)Si(Al)/a-SiO(x) core-shell nanoparticles: characterization, shell formation, and stability.

Science.gov (United States)

Pigozzi, G; Mukherji, D; Gilles, R; Barbier, B; Kostorz, G

2006-08-28

We have used an electrochemical selective phase dissolution method to extract nanoprecipitates of the Ni(3)Si-type intermetallic phase from two-phase Ni-Si and Ni-Si-Al alloys by dissolving the matrix phase. The extracted nanoparticles are characterized by transmission electron microscopy, energy-dispersive x-ray spectrometry, x-ray powder diffraction, and electron powder diffraction. It is found that the Ni(3)Si-type nanoparticles have a core-shell structure. The core maintains the size, the shape, and the crystal structure of the precipitates that existed in the bulk alloys, while the shell is an amorphous phase, containing only Si and O (SiO(x)). The shell forms around the precipitates during the extraction process. After annealing the nanoparticles in nitrogen at 700 °C, the tridymite phase recrystallizes within the shell, which remains partially amorphous. In contrast, on annealing in air at 1000 °C, no changes in the composition or the structure of the nanoparticles occur. It is suggested that the shell forms after dealloying of the matrix phase, where Si atoms, the main constituents of the shell, migrate to the surface of the precipitates.

Death, Innocence, and the Cyborg: Theorizing the Gynoid Double-Bind in Mamoru Oshii’s Ghost in the Shell II: Innocence

Directory of Open Access Journals (Sweden)

Tembo Kwasu D.

2017-12-01

Full Text Available In Donna Haraway’s “A Cyborg Manifesto” (1983, the author presents a discussion of the concept and praxis of the cyborg in emancipatory terms. Haraway presents the cyborg as a transgressive and latently mercurial figure that decouples and contravenes numerous exploitative ideological frameworks of repressive biopower that repress human being and reproduce the conditions of said repression. Using Mamoru Oshii’s Ghost in the Shell II: Innocence (2004 as a dialogic case study, this essay explores the manner in which the cyborg, particularly its figuration as female-gendered anthropic machine or gynoid in 20th- and 21st-century science fiction, simultaneously confirms and contradicts Haraway’s assessment of the concept of the cyborg. As to its methodology, this essay opens with a contextualizing excursus on the cyber-being in contemporary Western society and sociopolitics, with a view to offering a framework analysis of the figuration of the gynoid in Oshii’s Ghost in the Shell II: Innocence as a recent example of contemporary science fiction’s representation of the issues and debates inherent to the concept of the gynoid. Lastly, this essay performs a detailed close reading of Oshii’s text in relation to its exploration of themes of the conceptual emancipatory potential of the cyber-being and the paradoxically exploitative patriarchal power relations that re-inscribe said potential within what this essay refers to as ‘the gynoid double-bind.’

Nuclear shell effects at high temperatures

International Nuclear Information System (INIS)

Davidson, N.J.; Miller, H.G.

1993-01-01

In discussing the disappearance of nuclear shell effects at high temperatures, it is important to distinguish between the ''smearing out'' of the single-particle spectrum with increasing temperature and the vanishing of shell related structures in many-body quantities such as the excitation energy per nucleon. We propose a semiempirical method to obtain an upper bound on the temperature required to smooth the single-particle spectrum, and point out that shell effects in many-body parameters may persist above this temperature. We find that the temperature required to smear out the single-particle spectrum is approximately 1 MeV for heavy nuclei (A approx-gt 150) and about 3--4 MeV for light nuclei (A approx-lt 50), in reasonable agreement with the estimate of 41/πA 1/3 obtained from calculations with harmonic oscillator potentials. These temperatures correspond to many-body excitation energies of approximately 20 and 60 MeV, respectively

40 Years of Shell Scenarios

Energy Technology Data Exchange (ETDEWEB)

NONE

2013-02-15

Shell has been using scenario planning for four decades. During that time these scenarios have helped the company and governments across the world to make better strategic choices. Scenarios provide lenses that help see future prospects more clearly, make richer judgments and be more sensitive to uncertainties. Discover how the Shell Scenarios team has helped guide decision makers at major moments in history and get a peek at the team future focus, including the intricate relationship between energy, water and food.

Binding energies of hypernuclei and Λ-nuclear interactions

International Nuclear Information System (INIS)

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

1985-01-01

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

Thermoelectric-pyroelectric hybrid energy generation from thermopower waves in core-shell structured carbon nanotube-PZT nanocomposites.

Science.gov (United States)

Yeo, Taehan; Hwang, Hayoung; Shin, Dongjoon; Seo, Byungseok; Choi, Wonjoon

2017-02-10

There is an urgent need to develop a suitable energy source owing to the rapid development of various innovative devices using micro-nanotechnology. The thermopower wave (TW), which produces a high specific power during the combustion of solid fuel inside micro-nanostructure materials, is a unique energy source for unusual platforms that cannot use conventional energy sources. Here, we report on the significant enhancement of hybrid energy generation of pyroelectrics and thermoelectrics from TWs in carbon nanotube (CNT)-PZT (lead zirconate titanate, P(Z 0.5 -T 0.5 )) composites for the first time. Conventional TWs use only charge carrier transport driven by the temperature gradient along the core materials to produce voltage. In this study, a core-shell structure of CNTs-PZTs was prepared to utilize both the temperature gradient along the core material (thermoelectrics) and the dynamic change in the temperature of the shell structure (pyroelectrics) induced by TWs. The dual mechanism of energy generation in CNT-PZT composites amplified the average peak and duration of the voltage up to 403 mV and 612 ms, respectively, by a factor of 2 and 60 times those for the composites without a PZT layer. Furthermore, dynamic voltage measurements and structural analysis in repetitive TWs confirmed that CNT-PZT composites maintain the original performance in multiple TWs, which improves the reusability of materials. The advanced TWs obtained by the application of a PZT layer as a pyroelectric material contributes to the extension of the usable energy portion as well as the development of TW-based operating devices.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Science.gov (United States)

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Contribution of inner shell Compton ionization to the X-ray fluorescence line intensity

Science.gov (United States)

Fernández, Jorge E.; Scot, Viviana; Di Giulio, Eugenio

2016-10-01

The Compton effect is a potential ionization mechanism of atoms. It produces vacancies in inner shells that are filled with the same mechanism of atomic relaxation as the one following photo-absorption. This contribution to X-ray fluorescence emission is frequently neglected because the total Compton cross-section is apparently much lower than the photoelectric one at useful X-ray energies. However, a more careful analysis suggests that is necessary to consider single shell cross sections (instead of total cross sections) as a function of energy. In this article these Compton cross sections are computed for the shells K, L1-L3 and M1-M5 in the framework of the impulse approximation. By comparing the Compton and the photoelectric cross-section for each shell it is then possible to determine the extent of the Compton correction to the intensity of the corresponding characteristic lines. It is shown that for the K shell the correction becomes relevant for excitation energies which are too high to be influent in X-ray spectrometry. In contrast, for L and M shells the Compton contribution is relevant for medium-Z elements and medium energies. To illustrate the different grades of relevance of the correction, for each ionized shell, the energies for which the Compton contribution reaches the extent levels of 1, 5, 10, 20, 50 and 100% of the photoelectric one are determined for all the elements with Z = 11-92. For practical applications it is provided a simple formula and fitting coefficients to compute average correction levels for the shells considered.

Semiclassical shell structure of moments of inertia in deformed Fermi systems

International Nuclear Information System (INIS)

Magner, A.G.; Gzhebinsky, A.M.; Sitdikov, A.S.; Khamzin, A.A.; Bartel, J.

2010-01-01

The collective moment of inertia is derived analytically within the cranking model in the adiabatic mean-field approximation at finite temperature. Using the nonperturbative periodic-orbit theory the semiclassical shell-structure components of the collective moment of inertia are obtained for any potential well. Their relation to the free-energy shell corrections are found semiclassically as being given through the shell-structure components of the rigid-body moment of inertia of the statistically equilibrium rotation in terms of short periodic orbits. Shell effects in the moment of inertia disappear exponentially with increasing temperature. For the case of the harmonic-oscillator potential one observes a perfect agreement between semiclassical and quantum shell-structure components of the free energy and the moment of inertia for several critical bifurcation deformations and several temperatures. (author)

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

Science.gov (United States)

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

2015-10-01

The binding mechanism of AC1NX476 to HIV-1 protease wild type and mutations was studied by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding free energy method. It is shown that the binding affinity of AC1NX476 to wild type is higher than not only ritonavir but also darunavir, making AC1NX476 become attractive candidate for HIV treatment. Our theoretical results are in excellent agreement with the experimental data as the correlation coefficient between calculated and experimentally measured binding free energies R = 0.993. Residues Asp25-A, Asp29-A, Asp30-A, Ile47-A, Gly48-A, and Val50-A from chain A, and Asp25-B from chain B play a crucial role in the ligand binding. The mutations were found to reduce the receptor-ligand interaction by widening the binding cavity, and the binding propensity is mainly driven by the van der Waals interaction. Our finding may be useful for designing potential drugs to combat with HIV. © 2015 John Wiley & Sons A/S.

Stability analysis of thin-shell wormholes from charged black string

Energy Technology Data Exchange (ETDEWEB)

Sharif, M.; Azam, M., E-mail: msharif.math@pu.edu.pk, E-mail: azammath@gmail.com [Department of Mathematics, University of the Punjab, Quaid-e-Azam Campus, Lahore-54590 (Pakistan)

2013-04-01

In this paper, we construct thin-shell wormholes from charged black string through cut and paste procedure and investigate its stability. We assume modified generalized Chaplygin gas as a dark energy fluid (exotic matter) present in the thin layer of matter-shell. The stability of these constructed thin-shell wormholes is investigated in the scenario of linear perturbations. We conclude that static stable as well as unstable configurations are possible for cylindrical thin-shell wormholes.

Hydrostatic pressure and conduction band non-parabolicity effects on the impurity binding energy in a spherical quantum dot

International Nuclear Information System (INIS)

Sivakami, A.; Mahendran, M.

2010-01-01

The binding energy of a shallow hydrogenic impurity in a spherical quantum dot under hydrostatic pressure with square well potential is calculated using a variational approach within the effective mass approximation. The effect of conduction band non-parabolicity on these energies is also estimated. The binding energy is computed for GaAs spherical quantum dot as a function of dot size, hydrostatic pressure both in the presence and absence of the band non-parabolicity effect. Our results show that (i) the hydrostatic pressure increases the impurity binding energy when dot radius increases for a given pressure, (ii) the hydrostatic pressure with the band non-parabolicity effect effectively increases the binding energy such that the variation is large for smaller dots and (iii) the maximum contribution by the non-parabolicity effect is about 15% for narrow dots. Our results are in good agreement with Perez-Merchancano et al. [J. Phys. Condens. Matter 19 (2007) 026225] who have not considered the conduction band non-parabolicity effect.

Radar attenuation in Europa's ice shell: Obstacles and opportunities for constraining the shell thickness and its thermal structure

Science.gov (United States)

Kalousová, Klára; Schroeder, Dustin M.; Soderlund, Krista M.

2017-03-01

Young surface and possible recent endogenic activity make Europa one of the most exciting solar system bodies and a primary target for spacecraft exploration. Future Europa missions are expected to carry ice-penetrating radar instruments designed to investigate its subsurface thermophysical structure. Several authors have addressed the radar sounders' performance at icy moons, often ignoring the complex structure of a realistic ice shell. Here we explore the variation in two-way radar attenuation for a variety of potential thermal structures of Europa's shell (determined by reference viscosity, activation energy, tidal heating, surface temperature, and shell thickness) as well as for low and high loss temperature-dependent attenuation model. We found that (i) for all investigated ice shell thicknesses (5-30 km), the radar sounder will penetrate between 15% and 100% of the total thickness, (ii) the maximum penetration depth varies laterally, with deepest penetration possible through cold downwellings, (iii) direct ocean detection might be possible for shells of up to 15 km thick if the signal travels through cold downwelling ice or the shell is conductive, (iv) even if the ice/ocean interface is not directly detected, penetration through most of the shell could constrain the deep shell structure through returns from deep non-ocean interfaces or the loss of signal itself, and (v) for all plausible ice shells, the two-way attenuation to the eutectic point is ≲30 dB which shows a robust potential for longitudinal investigation of the ice shell's shallow thermophysical structure.

Decaying and kicked turbulence in a shell model

DEFF Research Database (Denmark)

Hooghoudt, Jan Otto; Lohse, Detlef; Toschi, Federico

2001-01-01

Decaying and periodically kicked turbulence are analyzed within the Gledzer–Ohkitani–Yamada shell model, to allow for sufficiently large scaling regimes. Energy is transferred towards the small scales in intermittent bursts. Nevertheless, mean field arguments are sufficient to account for the ens......Decaying and periodically kicked turbulence are analyzed within the Gledzer–Ohkitani–Yamada shell model, to allow for sufficiently large scaling regimes. Energy is transferred towards the small scales in intermittent bursts. Nevertheless, mean field arguments are sufficient to account...

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

Science.gov (United States)

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

2016-05-04

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

Shedding Light on the EOS-Gravity Degeneracy and Constraining the Nuclear Symmetry Energy from the Gravitational Binding Energy of Neutron Stars

Directory of Open Access Journals (Sweden)

He Xiao-Tao

2016-01-01

Full Text Available A thorough understanding of properties of neutron stars requires both a reliable knowledge of the equation of state (EOS of super-dense nuclear matter and the strong-field gravity theories simultaneously. To provide information that may help break this EOS-gravity degeneracy, we investigate effects of nuclear symmetry energy on the gravitational binding energy of neutron stars within GR and the scalar-tensor subset of alternative gravity models. We focus on effects of the slope L of nuclear symmetry energy at saturation density and the high-density behavior of nuclear symmetry energy. We find that the variation of either the density slope L or the high-density behavior of nuclear symmetry energy leads to large changes in the binding energy of neutron stars. The difference in predictions using the GR and the scalar-tensor theory appears only for massive neutron stars, and even then is significantly smaller than the difference resulting from variations in the symmetry energy.

Three-body forces in p-shell nuclei

International Nuclear Information System (INIS)

Hees, A.G.M. van; Booten, J.G.L.; Glaudemans, P.W.M.

1990-01-01

Within the (0 + 1)ℎω shell-model space for p-shell nuclei we found that a schematic three-body interaction in addition to a translationally invariant two-body interaction leads to a strongly improved description of energy levels. The present three-body interaction is related to the Δ-isobar intermediate-state model of the two-pion exchange three-nucleon interaction. (orig.)

Binding and Pauli principle corrections in subthreshold pion-nucleus scattering

International Nuclear Information System (INIS)

Kam, J. de

1981-01-01

In this investigation I develop a three-body model for the single scattering optical potential in which the nucleon binding and the Pauli principle are accounted for. A unitarity pole approximation is used for the nucleon-core interaction. Calculations are presented for the π- 4 He elastic scattering cross sections at energies below the inelastic threshold and for the real part of the π- 4 He scattering length by solving the three-body equations. Off-shell kinematics and the Pauli principle are carefully taken into account. The binding correction and the Pauli principle correction each have an important effect on the differential cross sections and the scattering length. However, large cancellations occur between these two effects. I find an increase in the π- 4 He scattering length by 100%; an increase in the cross sections by 20-30% and shift of the minimum in π - - 4 He scattering to forward angles by 10 0 . (orig.)

Simultaneous evaluation of the shell and pairing corrections to the nuclear deformation energy: the case of odd-systems

International Nuclear Information System (INIS)

Benhamouda, N.; Oudih, M.R.

2002-01-01

A method of simultaneous evaluation of the shell and pairing corrections to the nuclear deformation energy, recently proposed for the even-even nuclei, is generalized to the case of odd systems. * By means of the blocked-level technique, a level density with explicit dependence on pairing correlations is defined. The microscopic corrections to the deformation energy are then determined by a procedure which is analogous to that of Strutinsky. The method is applied to the ground state of Europium isotopes using the single-particle energies of a deformed Woods-Saxon mean-field. The obtained results are in good agreement with the experimental values

Polystyrene-Core, Silica-Shell Scintillant Nanoparticles for Low-Energy Radionuclide Quantification in Aqueous Media.

Science.gov (United States)

Janczak, Colleen M; Calderon, Isen A C; Mokhtari, Zeinab; Aspinwall, Craig A

2018-02-07

β-particle emitting radionuclides are useful molecular labels due to their abundance in biomolecules. Detection of β-emission from 3 H, 35 S, and 33 P, important biological isotopes, is challenging due to the low energies (E max ≤ 300 keV) and short penetration depths (≤0.6 mm) in aqueous media. The activity of biologically relevant β-emitters is usually measured in liquid scintillation cocktail (LSC), a mixture of energy-absorbing organic solvents, surfactants, and scintillant fluorophores, which places significant limitations on the ability to acquire time-resolved measurements directly in aqueous biological systems. As an alternative to LSC, we developed polystyrene-core, silica-shell nanoparticle scintillators (referred to as nanoSCINT) for quantification of low-energy β-particle emitting radionuclides directly in aqueous solutions. The polystyrene acts as an absorber for energy from emitted β-particles and can be loaded with a range of hydrophobic scintillant fluorophores, leading to photon emission at visible wavelengths. The silica shell serves as a hydrophilic shield for the polystyrene core, enabling dispersion in aqueous media and providing better compatibility with water-soluble analytes. While polymer and inorganic scintillating microparticles are commercially available, their large size and/or high density complicates effective dispersion throughout the sample volume. In this work, nanoSCINT nanoparticles were prepared and characterized. nanoSCINT responds to 3 H, 35 S, and 33 P directly in aqueous solutions, does not exhibit a change in scintillation response between pH 3.0 and 9.5 or with 100 mM NaCl, and can be recovered and reused for activity measurements in bulk aqueous samples, demonstrating the potential for reduced production of LSC waste and reduced total waste volume during radionuclide quantification. The limits of detection for 1 mg/mL nanoSCINT are 130 nCi/mL for 3 H, 8 nCi/mL for 35 S, and <1 nCi/mL for 33 P.

Inner shell excitation in atoms and molecules by high resolution electron impact

International Nuclear Information System (INIS)

King, G.C.

1986-01-01

In this work an inner-shell spin-forbidden transition in N 2 and a parity-forbidden transition in Ar were studied. These transitions were observed by using incident electron energies as low as 1.15 times the excitation energy of the inner-shell states. (Auth.)

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

Science.gov (United States)

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

2016-09-01

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

The energy efficiency ratio of heat storage in one shell-and-one tube phase change thermal energy storage unit

International Nuclear Information System (INIS)

Wang, Wei-Wei; Wang, Liang-Bi; He, Ya-Ling

2015-01-01

Highlights: • A parameter to indicate the energy efficiency ratio of PCTES units is defined. • The characteristics of the energy efficiency ratio of PCTES units are reported. • A combined parameter of the physical properties of the working mediums is found. • Some implications of the energy efficiency ratio in design of PCTES units are analyzed. - Abstract: From aspect of energy consuming to pump heat transfer fluid, there is no sound basis on which to create an optimum design of a thermal energy storage unit. Thus, it is necessary to develop a parameter to indicate the energy efficiency of such unit. This paper firstly defines a parameter that indicates the ratio of heat storage of phase change thermal energy storage unit to energy consumed in pumping heat transfer fluid, which is called the energy efficiency ratio, then numerically investigates the characteristics of this parameter. The results show that the energy efficiency ratio can clearly indicate the energy efficiency of a phase change thermal energy storage unit. When the fluid flow of a heat transfer fluid is in a laminar state, the energy efficiency ratio is larger than in a turbulent state. The energy efficiency ratio of a shell-and-tube phase change thermal energy storage unit is more sensitive to the outer tube diameter. Under the same working conditions, within the heat transfer fluids studied, the heat storage property of the phase change thermal energy storage unit is best for water as heat transfer fluid. A combined parameter is found to indicate the effects of both the physical properties of phase change material and heat transfer fluid on the energy efficiency ratio

Ge/Si core/multi shell heterostructure FETs

Energy Technology Data Exchange (ETDEWEB)

Picraux, Samuel T [Los Alamos National Laboratory; Dayeh, Shadi A [Los Alamos National Laboratory

2010-01-01

Concentric heterostructured materials provide numerous design opportunities for engineering strain and interfaces, as well as tailoring energy band-edge combinations for optimal device performance. Key to the realization of such novel device concepts is the complete understanding and full control over their growth, crystal structure, and hetero-epitaxy. We report here on a new route for synthesizing Ge/Si core/multi-shell heterostructure nanowires that eliminate Au seed diffusion on the nanowire sidewalls by engineering the interface energy density difference. We show that such control over core/shell synthesis enable experimental realization of heterostructure FET devices beyond those available in the literature with enhanced transport characteristics. We provide a side-by-side comparison on the transport properties of Ge/Si core/multi-shell nanowires grown with and without Au diffusion and demonstrate heterostructure FETs with drive currents that are {approx} 2X higher than record results for p-type FETs.

Binding energies of hypernuclei and. lambda. -nuclear interactions

Energy Technology Data Exchange (ETDEWEB)

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

1985-01-01

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

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

Shell effects at the touching point of nuclear fragments

International Nuclear Information System (INIS)

Poenaru, D.N.; Gherghescu, R.A.; Greiner, W.

1999-01-01

Shell correction energy of the fission fragments remains practically unchanged when the separation distance increases from the sum of their radii up to infinity. The variation with mass asymmetry of the total deformation energy at the touching point configuration shows the valleys corresponding to different decay modes, which are produced when the two proton and/or the two neutron numbers are magic or almost magic. We present a potential energy surface of the proton-rich α-emitter 106 Te, showing the α-decay valley, obtained with a phenomenological shell correction. We discuss the difficulties to produce such a valley on a potential energy surface of 236 Pu, calculated with the macroscopic-microscopic method, in which the nuclear level scheme is found within the two center shell model. The valleys mainly due to the double magic nuclei 100,132 Sn, 208 Pb, and other magic numbers, are illustrated by plotting the deformation energy at the touching point versus the proton number of the fragment, for the following parent nuclei: 106 Te, 116 Ce, 212 Po, 238 Th, 258 Fm and 264 Fm. For ternary fission the gain in energy of compact configurations as compared to aligned ones is analysed. (authors)

Microencapsulated n-octadecane with different methylmethacrylate-based copolymer shells as phase change materials for thermal energy storage

International Nuclear Information System (INIS)

Qiu, Xiaolin; Li, Wei; Song, Guolin; Chu, Xiaodong; Tang, Guoyi

2012-01-01

Microcapsules containing n-octadecane with different methylmethacrylate (MMA (methyl methacrylate))-based copolymer shells were fabricated by a suspension-like polymerization. Butyl acrylate (BA), butyl methacrylate (BMA), lauryl methacrylate (LMA) and stearyl methacrylate (SMA) were employed as monomers to copolymerize with MMA. Pentaerythritol tetraacrylate (PETRA) was employed as a crosslinking agent. The (microencapsulted phase change materials) MicroPCMs were characterized using Fourier transformed infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). Thermal properties and thermal resistances of MicroPCMs were investigated by differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA), respectively. Phase change enthalpies and PCM contents of MicroPCMs increased with the length decreasing of the side chain of the monomers. The n-octadecane content of as much as 77.3% can be obtained in the crosslinked MicroPCMs with P(MMA-co-BMA) as shell, and accompanied by the highest melting enthalpy (173.7 J/g) and crystallization enthalpy (174.4 J/g). Heat capacities of crosslinked MicroPCMs are higher than those of their uncrosslinked counterparts. The crosslinked MicroPCMs exhibit significantly greater thermal stabilities compared with their uncrosslinked counterparts and the n-ontadecane bulk. The crosslinked MicroPCMs with P(MMA-co-SMA) displays the highest thermal resistance temperature up to 255 °C. Therefore, MicroPCMs with MMA-based copolymer as shells, especially crosslinked copolymer shells, show excellent potentials for thermal energy storage. -- Highlights: ► n-Octadecane was encapsulated with methylmethacrylate(MMA)-based copolymer shells. ► n-Octadecane content of Microcapsules increased with length decreasing of side chain of monomers. ► Microcapsule with P(MMA-co-butyl methacrylate) has the highest latent heat. ► Microcapsule with P(MMA-co-stearyl methacrylate) has the greatest thermal stability.

Radon and the seal offered by the building shell

International Nuclear Information System (INIS)

Crameri, R.; Furrer, D.; Burkart, W.

1992-01-01

Long term measurements of the radon level before and after the building shell is sealed were carried out in 25 apartment buildings and 7 houses. The average values of the most important meteorological parameters of wind speed, external temperature and barometric pressure which may influence the radon level, were absolutely comparable during the measurement periods before and after the energy renovation of the buildings. Both in houses and in apartment buildings the radon level remained practically unchanged after the building shell was sealed. The lack of any increase in the radon level after reducing the air exchange rate can be explained by virtue of the fact that the balance between the infiltration and elimination of the radon before and after the energy renovation of the buildings remained unchanged. In addition to reducing the air exchange rate, sealing the building shell therefore also results in a reduction in radon infiltration from the soil. Although it is possible in certain cases for the radon level to increase after the building shell has been sealed, a general increase in radon levels inside living areas as a result of energy renovation work can be dismissed. 2 figs., 3 tabs., 30 refs

Structure-based prediction of free energy changes of binding of PTP1B inhibitors

Science.gov (United States)

Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

2003-08-01

The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

Pressure-dependent shallow donor binding energy in InGaN/GaN square QWWs

International Nuclear Information System (INIS)

Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

2013-01-01

Using a variational approach, we perform a theoretical study of hydrostatic pressure effect on the ground-state of axial hydrogenic shallow-donor impurity binding energy in InGaN/GaN square quantum well wire (SQWWs) as a function of the side length within the effective-mass scheme and finite potential barrier. The pressure dependence of wire length, effective mass, dielectric constant and potential barrier are taken into account. Numerical results show that: (i) the binding energy is strongly affected by the wire length and the external applied pressure and (ii) its maximum moves to the narrow wire in particular for height pressure.

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}-...

Vibrio cholerae Colonization of Soft-Shelled Turtles.

Science.gov (United States)

Wang, Jiazheng; Yan, Meiying; Gao, He; Lu, Xin; Kan, Biao

2017-07-15

Vibrio cholerae is an important human pathogen and environmental microflora species that can both propagate in the human intestine and proliferate in zooplankton and aquatic organisms. Cholera is transmitted through food and water. In recent years, outbreaks caused by V. cholerae -contaminated soft-shelled turtles, contaminated mainly with toxigenic serogroup O139, have been frequently reported, posing a new foodborne disease public health problem. In this study, the colonization by toxigenic V. cholerae on the body surfaces and intestines of soft-shelled turtles was explored. Preferred colonization sites on the turtle body surfaces, mainly the carapace and calipash of the dorsal side, were observed for the O139 and O1 strains. Intestinal colonization was also found. The colonization factors of V. cholerae played different roles in the colonization of the soft-shelled turtle's body surface and intestine. Mannose-sensitive hemagglutinin (MSHA) of V. cholerae was necessary for body surface colonization, but no roles were found for toxin-coregulated pili (TCP) or N -acetylglucosamine-binding protein A (GBPA). Both TCP and GBPA play important roles for colonization in the intestine, whereas the deletion of MSHA revealed only a minor colonization-promoting role for this factor. Our study demonstrated that V. cholerae can colonize the surfaces and the intestines of soft-shelled turtles and indicated that the soft-shelled turtles played a role in the transmission of cholera. In addition, this study showed that the soft-shelled turtle has potential value as an animal model in studies of the colonization and environmental adaption mechanisms of V. cholerae in aquatic organisms. IMPORTANCE Cholera is transmitted through water and food. Soft-shelled turtles contaminated with Vibrio cholerae (commonly the serogroup O139 strains) have caused many foodborne infections and outbreaks in recent years, and they have become a foodborne disease problem. Except for epidemiological

One-dimensional integral equations for a system of three identical particles in the boundary condition models and the possibility of changing the off-shell behaviour of the two-particle t-matrix

International Nuclear Information System (INIS)

Efimov, V.N.; Schulz, H.

1976-01-01

It is shown that in the framework of the boundary condition models (BCM) for the two-particle interaction the Schroedinger equation for the system of three identical bosons can be reduced to the one-dimensional integral equation in an exact way. The method used for obtaining such an equation is based on a special consideration of the two-particle off-shell wave functions. The binding energy of the simple three-particle system is calculated. It is indicated that by means of the equation obtained it is possible to change the off-shell behaviour of the two-particle t-matrix and therefore to simulate three particle effects. (Auth.)

Binding energies and chemical shifts of least bound core electron excitations in cubic Asub(N)Bsub(8-N) semiconductors

International Nuclear Information System (INIS)

Bechstedt, F.; Enderlein, R.; Wischnewski, R.

1981-01-01

Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)

Solute-vacancy binding in aluminum

International Nuclear Information System (INIS)

Wolverton, C.

2007-01-01

Previous efforts to understand solute-vacancy binding in aluminum alloys have been hampered by a scarcity of reliable, quantitative experimental measurements. Here, we report a large database of solute-vacancy binding energies determined from first-principles density functional calculations. The calculated binding energies agree well with accurate measurements where available, and provide an accurate predictor of solute-vacancy binding in other systems. We find: (i) some common solutes in commercial Al alloys (e.g., Cu and Mg) possess either very weak (Cu), or even repulsive (Mg), binding energies. Hence, we assert that some previously reported large binding energies for these solutes are erroneous. (ii) Large binding energies are found for Sn, Cd and In, confirming the proposed mechanism for the reduced natural aging in Al-Cu alloys containing microalloying additions of these solutes. (iii) In addition, we predict that similar reduction in natural aging should occur with additions of Si, Ge and Au. (iv) Even larger binding energies are found for other solutes (e.g., Pb, Bi, Sr, Ba), but these solutes possess essentially no solubility in Al. (v) We have explored the physical effects controlling solute-vacancy binding in Al. We find that there is a strong correlation between binding energy and solute size, with larger solute atoms possessing a stronger binding with vacancies. (vi) Most transition-metal 3d solutes do not bind strongly with vacancies, and some are even energetically strongly repelled from vacancies, particularly for the early 3d solutes, Ti and V

Shell stabilization of super- and hyperheavy nuclei without magic gaps

International Nuclear Information System (INIS)

Bender, M.; Nazarewicz, W.; Oak Ridge National Lab., TN; Warsaw Univ.; Reinhard, P.G.; Oak Ridge National Lab., TN

2001-05-01

Quantum stabilization of superheavy elements is quantified in terms of the shell-correction energy. We compute the shell correction using self-consistent nuclear models: the non-relativistic Skyrme-Hartree-Fock approach and the relativistic mean-field model, for a number of parametrizations. All the forces applied predict a broad valley of shell stabilization around Z = 120 and N = 172-184. We also predict two broad regions of shell stabilization in hyperheavy elements with N ∼ 258 and N ∼ 308. Due to the large single-particle level density, shell corrections in the superheavy elements differ markedly from those in lighter nuclei. With increasing proton and neutron numbers, the regions of nuclei stabilized by shell effects become poorly localized in particle number, and the familiar pattern of shells separated by magic gaps is basically gone. (orig.)

Energy transfers and magnetic energy growth in small-scale dynamo

KAUST Repository

Kumar, Rohit Raj; Verma, Mahendra K.; Samtaney, Ravi

2013-01-01

In this letter we investigate the dynamics of magnetic energy growth in small-scale dynamo by studying energy transfers, mainly energy fluxes and shell-to-shell energy transfers. We perform dynamo simulations for the magnetic Prandtl number Pm = 20

Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.

Directory of Open Access Journals (Sweden)

Adrien Nicolaï

Full Text Available ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD of Hsp70 propagates a signal to its substrate-binding domain (SBD. Unbiased MD simulations were performed for Hsp70-DnaK chaperone in nucleotide-free, ADP-bound and ATP-bound states. The simulations revealed that the SBD does not interact with the NBD for DnaK in its nucleotide-free and ADP-bound states whereas the docking of the SBD was found in the ATP-bound state. The docked state induced by ATP binding found in MD is an intermediate state between the initial nucleotide-free and final ATP-bound states of Hsp70. The analysis of the FEL projected along the amino-acid sequence permitted to identify a subset of 27 protein internal coordinates corresponding to a network of 91 key residues involved in the conformational change induced by ATP binding. Among the 91 residues, 26 are identified for the first time, whereas the others were shown relevant for the allosteric communication of Hsp70 s in several experiments and bioinformatics analysis. The FEL analysis revealed also the origin of the ATP-induced structural modifications of the SBD recently measured by Electron Paramagnetic Resonance. The pathway between the nucleotide-free and the intermediate state of DnaK was extracted by applying principal component analysis to the subset of internal coordinates describing the transition. The methodology proposed is general and could be applied to analyze allosteric communication in

Simultaneous evaluation of the shell and pairing corrections to the nuclear deformation energy: the case of odd-systems

Energy Technology Data Exchange (ETDEWEB)

Benhamouda, N [Laboratoire de Physique Theoique, Faculte des Sciences, USTHB BP 32 El-Alia, 16111 Bab-Ezzouar, Algers (Algeria); Oudih, M R [CRNA, 2. Bd Frantz Fanon, BP 399 Alger-Gare, Algers (Algeria)

2002-09-15

A method of simultaneous evaluation of the shell and pairing corrections to the nuclear deformation energy, recently proposed for the even-even nuclei, is generalized to the case of odd systems. {sup *} By means of the blocked-level technique, a level density with explicit dependence on pairing correlations is defined. The microscopic corrections to the deformation energy are then determined by a procedure which is analogous to that of Strutinsky. The method is applied to the ground state of Europium isotopes using the single-particle energies of a deformed Woods-Saxon mean-field. The obtained results are in good agreement with the experimental values.

Stability of Brans-Dicke thin-shell wormholes

Energy Technology Data Exchange (ETDEWEB)

Yue, Xiaojun, E-mail: yuexiaojun@mail.bnu.edu.cn [Department of Physics, Beijing Normal University, Beijing 100875 (China); Gao, Sijie, E-mail: sijie@bnu.edu.cn [Department of Physics, Beijing Normal University, Beijing 100875 (China)

2011-06-06

Recently, a class of spherically symmetric thin-shell wormholes in Brans-Dicke gravity have been introduced. Such wormholes can be supported by matter satisfying the weak energy condition (WEC). In this Letter, we first obtain all the exact solutions satisfying the WEC. Then we show these solutions can be stable for certain parameters. A general requirement for stability is that β{sup 2}>1, which may imply that the speed of sound exceeds the speed of light. -- Highlights: → Brans-Dicke thin-shell wormholes can be stable and satisfy the energy condition. → Solutions exist for ω<-2. → The speed of sound in the matter exceeds the speed of light.

Briquetting of Palm Kernel Shell | Ugwu | Journal of Applied ...

African Journals Online (AJOL)

In several developing countries, briquettes from agricultural residues contribute significantly to the energy mix especially for small scale and household requirements. In this work, briquettes were produced from Palm kernel shell. This was achieved by carbonising the shell to get the charcoal followed by the pulverization of ...

External electric field effect on the binding energy of a hydrogenic donor impurity in InGaAsP/InP concentric double quantum rings

Science.gov (United States)

Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin

2018-04-01

Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.

Shell-model predictions for Lambda Lambda hypernuclei

International Nuclear Information System (INIS)

Gal, A.; Millener, D.

2011-01-01

It is shown how the recent shell-model determination of ΛN spin-dependent interaction terms in Λ hypernuclei allows for a reliable deduction of ΛΛ separation energies in ΛΛ hypernuclei across the nuclear p shell. Comparison is made with the available data, highlighting # Lambda# # Lambda# 11 Be and # Lambda# # Lambda# 12 Be which have been suggested as possible candidates for the KEK-E373 HIDA event.

A facile approach for cupric ion detection in aqueous media using polyethyleneimine/PMMA core-shell fluorescent nanoparticles

International Nuclear Information System (INIS)

Chen Jian; Zeng Fang; Wu Shuizhu; Su Junhua; Zhao Jianqing; Tong Zhen

2009-01-01

A facile approach was developed to produce a dye-doped core-shell nanoparticle chemosensor for detecting Cu 2+ in aqueous media. The core-shell nanoparticle sensor was prepared by a one-step emulsifier-free polymerization, followed by the doping of the fluorescent dye Nile red (9-diethylamino- 5H-benzo[alpha] phenoxazine-5-one, NR) into the particles. For the nanoparticles, the hydrophilic polyethyleneimine (PEI) chain segments serve as the shell and the hydrophobic polymethyl methacrylate (PMMA) constitutes the core of the nanoparticles. The non-toxic and biocompatible PEI chain segments on the nanoparticle surface exhibit a high affinity for Cu 2+ ions in aqueous media, and the quenching of the NR fluorescence is observed upon binding of Cu 2+ ions. This makes the core-shell nanoparticle system a water-dispersible chemosensor for Cu 2+ ion detection. The quenching of fluorescence arises through intraparticle energy transfer (FRET) from the dye in the hydrophobic PMMA core to the Cu 2+ /PEI complexes on the nanoparticle surface. The energy transfer efficiency for PEI/PMMA particles with different diameters was determined, and it is found that the smaller nanoparticle sample exhibits higher quenching efficiency, and the limit for Cu 2+ detection is 1 μM for a nanoparticle sample with a diameter of ∼30 nm. The response of the fluorescent nanoparticle towards different metal ions was investigated and the nanoparticle chemosensor displays high selectivity and antidisturbance for the Cu 2+ ion among the metal ions examined (Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ , Hg 2+ , Mn 2+ , Fe 2+ , Ni 2+ , Co 2+ and Pb 2+ ). This emulsifier-free, biocompatible and sensitive fluorescent nanoparticle sensor may find applications in cupric ion detection in the biological and environmental areas.

A facile approach for cupric ion detection in aqueous media using polyethyleneimine/PMMA core-shell fluorescent nanoparticles.

Science.gov (United States)

Chen, Jian; Zeng, Fang; Wu, Shuizhu; Su, Junhua; Zhao, Jianqing; Tong, Zhen

2009-09-09

A facile approach was developed to produce a dye-doped core-shell nanoparticle chemosensor for detecting Cu(2+) in aqueous media. The core-shell nanoparticle sensor was prepared by a one-step emulsifier-free polymerization, followed by the doping of the fluorescent dye Nile red (9-diethylamino- 5H-benzo[alpha] phenoxazine-5-one, NR) into the particles. For the nanoparticles, the hydrophilic polyethyleneimine (PEI) chain segments serve as the shell and the hydrophobic polymethyl methacrylate (PMMA) constitutes the core of the nanoparticles. The non-toxic and biocompatible PEI chain segments on the nanoparticle surface exhibit a high affinity for Cu(2+) ions in aqueous media, and the quenching of the NR fluorescence is observed upon binding of Cu(2+) ions. This makes the core-shell nanoparticle system a water-dispersible chemosensor for Cu(2+) ion detection. The quenching of fluorescence arises through intraparticle energy transfer (FRET) from the dye in the hydrophobic PMMA core to the Cu(2+)/PEI complexes on the nanoparticle surface. The energy transfer efficiency for PEI/PMMA particles with different diameters was determined, and it is found that the smaller nanoparticle sample exhibits higher quenching efficiency, and the limit for Cu(2+) detection is 1 microM for a nanoparticle sample with a diameter of approximately 30 nm. The response of the fluorescent nanoparticle towards different metal ions was investigated and the nanoparticle chemosensor displays high selectivity and antidisturbance for the Cu(2+) ion among the metal ions examined (Na(+), K(+), Mg(2+), Ca(2+), Zn(2+), Hg(2+), Mn(2+), Fe(2+), Ni(2+), Co(2+) and Pb(2+)). This emulsifier-free, biocompatible and sensitive fluorescent nanoparticle sensor may find applications in cupric ion detection in the biological and environmental areas.

A facile approach for cupric ion detection in aqueous media using polyethyleneimine/PMMA core-shell fluorescent nanoparticles

Science.gov (United States)

Chen, Jian; Zeng, Fang; Wu, Shuizhu; Su, Junhua; Zhao, Jianqing; Tong, Zhen

2009-09-01

A facile approach was developed to produce a dye-doped core-shell nanoparticle chemosensor for detecting Cu2+ in aqueous media. The core-shell nanoparticle sensor was prepared by a one-step emulsifier-free polymerization, followed by the doping of the fluorescent dye Nile red (9-diethylamino- 5H-benzo[alpha] phenoxazine-5-one, NR) into the particles. For the nanoparticles, the hydrophilic polyethyleneimine (PEI) chain segments serve as the shell and the hydrophobic polymethyl methacrylate (PMMA) constitutes the core of the nanoparticles. The non-toxic and biocompatible PEI chain segments on the nanoparticle surface exhibit a high affinity for Cu2+ ions in aqueous media, and the quenching of the NR fluorescence is observed upon binding of Cu2+ ions. This makes the core-shell nanoparticle system a water-dispersible chemosensor for Cu2+ ion detection. The quenching of fluorescence arises through intraparticle energy transfer (FRET) from the dye in the hydrophobic PMMA core to the Cu2+/PEI complexes on the nanoparticle surface. The energy transfer efficiency for PEI/PMMA particles with different diameters was determined, and it is found that the smaller nanoparticle sample exhibits higher quenching efficiency, and the limit for Cu2+ detection is 1 µM for a nanoparticle sample with a diameter of ~30 nm. The response of the fluorescent nanoparticle towards different metal ions was investigated and the nanoparticle chemosensor displays high selectivity and antidisturbance for the Cu2+ ion among the metal ions examined (Na+, K+, Mg2+, Ca2+, Zn2+, Hg2+, Mn2+, Fe2+, Ni2+, Co2+ and Pb2+). This emulsifier-free, biocompatible and sensitive fluorescent nanoparticle sensor may find applications in cupric ion detection in the biological and environmental areas.

Effect of supercritical water shell on cavitation bubble dynamics

International Nuclear Information System (INIS)

Shao Wei-Hang; Chen Wei-Zhong

2015-01-01

Based on reported experimental data, a new model for single cavitation bubble dynamics is proposed considering a supercritical water (SCW) shell surrounding the bubble. Theoretical investigations show that the SCW shell apparently slows down the oscillation of the bubble and cools the gas temperature inside the collapsing bubble. Furthermore, the model is simplified to a Rayleigh–Plesset-like equation for a thin SCW shell. The dependence of the bubble dynamics on the thickness and density of the SCW shell is studied. The results show the bubble dynamics depends on the thickness but is insensitive to the density of the SCW shell. The thicker the SCW shell is, the smaller are the wall velocity and the gas temperature in the bubble. In the authors’ opinion, the SCW shell works as a buffering agent. In collapsing, it is compressed to absorb a good deal of the work transformed into the bubble internal energy during bubble collapse so that it weakens the bubble oscillations. (paper)

Multidimensional Analysis of Direct-Drive Plastic-Shell Implosions on OMEGA

Science.gov (United States)

Radha, P. B.

2004-11-01

Direct-drive implosions of plastic shells with the OMEGA laser are used as energy-scaled warm surrogates for ignition cryogenic targets designed for use on the National Ignition Facility. Plastic targets involve varying shell thickness (15 to 33 μm), fill pressures (3 to 15 atm), and shell adiabats. The multidimensional hydrodynamics code DRACO is used to evaluate the effects of capsule-surface roughness and illumination nonuniformities on target performance. These simulations indicate that shell stability during the acceleration phase plays a critical role in determining fusion yields. For shells that are thick enough to survive the Rayleigh--Taylor growth, target yields are significantly reduced by growth of the long (ℓ surrogacy between these plastic-shell implosions and the cryogenic ignition designs.

PEG-stabilized core-shell surface-imprinted nanoparticles.

Science.gov (United States)

Moczko, Ewa; Guerreiro, Antonio; Piletska, Elena; Piletsky, Sergey

2013-08-06

Here we present a simple technique to produce target-specific molecularly imprinted polymeric nanoparticles (MIP NPs) and their surface modification in order to prevent the aggregation process that is ever-present in most nanomaterial suspensions/dispersions. Specifically, we studied the influence of surface modification of MIP NPs with polymerizable poly(ethylene glycol) on their degree of stability in water, in phosphate buffer, and in the presence of serum proteins. Grafting a polymer shell on the surface of nanoparticles decreases the surface energy, enhances the polarity, and as a result improves the dispersibility, storage, and colloidal stability as compared to those of core (unmodified) particles. Because of the unique solid-phase approach used for synthesis, the binding sites of MIP NPs are protected during grafting, and the recognition properties of nanoparticles are not affected. These results are significant for developing nanomaterials with selective molecular recognition, increased biocompatibility, and stability in solution. Materials synthesized this way have the potential to be used in a variety of technological fields, including in vivo applications such as drug delivery and imaging.

PEG-Stabilized Core–Shell Surface-Imprinted Nanoparticles

Science.gov (United States)

Moczko, Ewa; Guerreiro, Antonio; Piletska, Elena; Piletsky, Sergey

2016-01-01

Here we present a simple technique to produce target-specific molecularly imprinted polymeric nanoparticles (MIP NPs) and their surface modification in order to prevent the aggregation process that is ever-present in most nanomaterial suspensions/dispersions. Specifically, we studied the influence of surface modification of MIP NPs with polymerizable poly(ethylene glycol) on their degree of stability in water, in phosphate buffer, and in the presence of serum proteins. Grafting a polymer shell on the surface of nanoparticles decreases the surface energy, enhances the polarity, and as a result improves the dispersibility, storage, and colloidal stability as compared to those of core (unmodified) particles. Because of the unique solid-phase approach used for synthesis, the binding sites of MIP NPs are protected during grafting, and the recognition properties of nanoparticles are not affected. These results are significant for developing nanomaterials with selective molecular recognition, increased biocompatibility, and stability in solution. Materials synthesized this way have the potential to be used in a variety of technological fields, including in vivo applications such as drug delivery and imaging. PMID:23855734

Core-shell magnetic nanowires fabrication and characterization

Energy Technology Data Exchange (ETDEWEB)

Kalska-Szostko, B., E-mail: kalska@uwb.edu.pl [Institute of Chemistry, University of Bialystok, Ciolkowskiego 1K, 15-245 Bialystok (Poland); Faculty of Physics, University of Bialystok, Ciolkowskiego 1L, 15-245 Bialystok, Poland (Poland); Klekotka, U.; Satuła, D. [Institute of Chemistry, University of Bialystok, Ciolkowskiego 1K, 15-245 Bialystok (Poland); Faculty of Physics, University of Bialystok, Ciolkowskiego 1L, 15-245 Bialystok, Poland (Poland)

2017-02-28

Highlights: • New approach for nanowires modification are presented. • Physical and chemical characterization of the nanowires are shown. • Properties modulations as an effect of the surface layer composition are discussed. - Abstract: In this paper, a new way of the preparation of core-shell magnetic nanowires has been proposed. For the modification Fe nanowires were prepared by electrodeposition in anodic aluminium oxide matrixes, in first step. In second, by wetting chemical deposition, shell layers of Ag, Au or Cu were obtained. Resultant core-shell nanowires structure was characterized by X-ray diffraction, infrared spectroscopy, transmission electron microscopy, and energy dispersive x-ray. Whereas magnetic properties by Mössbauer spectroscopy.

Development of an Energy Biorefinery Model for Chestnut (Castanea sativa Mill. Shells

Directory of Open Access Journals (Sweden)

Alessandra Morana

2017-09-01

Full Text Available Chestnut shells (CS are an agronomic waste generated from the peeling process of the chestnut fruit, which contain 2.7–5.2% (w/w phenolic compounds and approximately 36% (w/w polysaccharides. In contrast with current shell waste burning practices, this study proposes a CS biorefinery that integrates biomass pretreatment, recovery of bioactive molecules, and bioconversion of the lignocellulosic hydrolyzate, while optimizing materials reuse. The CS delignification and saccharification produced a crude hydrolyzate with 12.9 g/L of glucose and xylose, and 682 mg/L of gallic acid equivalents. The detoxification of the crude CS hydrolyzate with 5% (w/v activated charcoal (AC and repeated adsorption, desorption and AC reuse enabled 70.3% (w/w of phenolic compounds recovery, whilst simultaneously retaining the soluble sugars in the detoxified hydrolyzate. The phenols radical scavenging activity (RSA of the first AC eluate reached 51.8 ± 1.6%, which is significantly higher than that of the crude CS hydrolyzate (21.0 ± 1.1%. The fermentation of the detoxified hydrolyzate by C. butyricum produced 10.7 ± 0.2 mM butyrate and 63.9 mL H2/g of CS. Based on the obtained results, the CS biorefinery integrating two energy products (H2 and calorific power from spent CS, two bioproducts (phenolic compounds and butyrate and one material reuse (AC reuse constitutes a valuable upgrading approach for this yet unexploited waste biomass.

Ag/Au/Polypyrrole Core-shell Nanowire Network for Transparent, Stretchable and Flexible Supercapacitor in Wearable Energy Devices

Science.gov (United States)

Moon, Hyunjin; Lee, Habeom; Kwon, Jinhyeong; Suh, Young Duk; Kim, Dong Kwan; Ha, Inho; Yeo, Junyeob; Hong, Sukjoon; Ko, Seung Hwan

2017-02-01

Transparent and stretchable energy storage devices have attracted significant interest due to their potential to be applied to biocompatible and wearable electronics. Supercapacitors that use the reversible faradaic redox reaction of conducting polymer have a higher specific capacitance as compared with electrical double-layer capacitors. Typically, the conducting polymer electrode is fabricated through direct electropolymerization on the current collector. However, no research have been conducted on metal nanowires as current collectors for the direct electropolymerization, even though the metal nanowire network structure has proven to be superior as a transparent, flexible, and stretchable electrode platform because the conducting polymer’s redox potential for polymerization is higher than that of widely studied metal nanowires such as silver and copper. In this study, we demonstrated a highly transparent and stretchable supercapacitor by developing Ag/Au/Polypyrrole core-shell nanowire networks as electrode by coating the surface of Ag NWs with a thin layer of gold, which provide higher redox potential than the electropolymerizable monomer. The Ag/Au/Polypyrrole core-shell nanowire networks demonstrated superior mechanical stability under various mechanical bending and stretching. In addition, proposed supercapacitors showed fine optical transmittance together with fivefold improved areal capacitance compared to pristine Ag/Au core-shell nanowire mesh-based supercapacitors.

Fabrication and characterization of optical sensors using metallic core-shell thin film nanoislands for ozone detection

Science.gov (United States)

Addanki, Satish; Nedumaran, D.

2017-07-01

Core-Shell nanostructures play a vital role in the sensor field owing to their performance improvements in sensing characteristics and well-established synthesis procedures. These nanostructures can be ingeniously tuned to achieve tailored properties for a particular application of interest. In this work, an Ag-Au core-shell thin film nanoislands with APTMS (3-Aminopropyl trimethoxysilane) and PVA (Polyvinyl alcohol) binding agents was modeled, synthesized and characterized. The simulation results were used to fabricate the sensor through chemical route. The results of this study confirmed that the APTMS based Ag-Au core-shell thin film nanoislands offered a better performance over the PVA based Ag-Au core-shell thin film nanoislands. Also, the APTMS based Ag-Au core-shell thin film nanoislands exhibited better sensitivity towards ozone sensing over the other types, viz., APTMS/PVA based Au-Ag core-shell and standalone Au/Ag thin film nanoislands.

Relation between heat of vaporization, ion transport, molar volume, and cation-anion binding energy for ionic liquids.

Science.gov (United States)

Borodin, Oleg

2009-09-10

A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.

Coupled-states calculations of argon L-shell impact ionisation

International Nuclear Information System (INIS)

Martir, M.H.; Ford, A.L.; Reading, J.F.

1982-01-01

A coupled-states method is used to calculate the corrections to the first Born approximation for L-shell impact ionisation in the ion-atom collisions p+Ar and α+Ar at energies between 100 and 850 keV amu -1 . Using a classical projectile path and a pseudostate description of the ionisation continuum, the pseudostate and partial-wave convergence is considered. It is found that the absolute cross sections for these collisions are sensitive to the particular independent-particle-model (IPM) target-atom potential which is used. A modification to the long-range part of the neutral-atom Hartree-Fock (HF) potential is proposed that lowers the energy of the unbound pseudostates and that thereby brings the L-shell removal energies closer to the experimental ionisation potentials. With this modified HF potential good agreement between the present L-shell ionisation cross sections and experimental L-vacancy production cross sections is found. (author)

Shell Venster

International Nuclear Information System (INIS)

De Wit, P.; Looijesteijn, B.; Regeer, B.; Stip, B.

1995-03-01

In the bi-monthly issues of 'Shell Venster' (window on Shell) attention is paid to the activities of the multinational petroleum company Shell Nederland and the Koninklijke/Shell Groep by means of non-specialist articles

Binding energy of impurity states in an inverse parabolic quantum well under magnetic field

International Nuclear Information System (INIS)

Kasapoglu, E.; Sari, H.; Soekmen, I.

2007-01-01

We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x max =0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions

Hydrogenic-Donor Impurity Binding Energy Dependence of the Electric Field in GaAs/AlxGa1−xAs Quantum Rings

Directory of Open Access Journals (Sweden)

Guangxin Wang

2013-01-01

Full Text Available Using a variational method with two-parameter trial wave function and the effective mass approximation, the binding energy of a donor impurity in GaAs/AlxGa1−xAs cylindrical quantum ring (QR subjected to an external field is calculated. It is shown that the donor impurity binding energy is highly dependent on the QR structure parameters (radial thickness and height, impurity position, and external electric field. The binding energy increases inchmeal as the QR parameters (radial thickness and height decrease until a maximum value for a central impurity and then begins to drop quickly. The applied electric field can significantly modify the spread of electronic wave function in the QR and shift electronic wave function from the donor position and then leads to binding energy changes. In addition, results for the binding energies of a hydrogenic donor impurity as functions of the impurity position and applied electric field are also presented.

Total L-shell X-ray production cross sections by 400-700 keV proton impact for elements with 34≤Z≤53

International Nuclear Information System (INIS)

Miranda, J.; Ledesma, R.; Lucio, O.G. de

2001-01-01

Total L-shell X-ray production cross sections induced by protons with energies between 400 and 700 keV were measured for elements with atomic number Z between 34 and 53. The ECPSSR theory describes appropriately the results. This model modifies the plane wave born approximation by considering projectile energy loss (E), Coulomb deflection of the incoming ion (C), polarization and change in electron binding energies through a perturbed stationary states method (PSS) and relativistic values of target electron mass (R). A comparison is given with previously published data for proton energies below 1 MeV and 26 ≤ Z ≤ 53, based on a scaling obtained from a reduced velocity parameter ξ L R . The results show that the scaling for these atomic numbers and energy ranges is adequate and a semi-empirical expression to calculate those cross sections is proposed

Symmetry energies for A =24 and 48 and the USD and KB3 shell model Hamiltonians

Science.gov (United States)

Kingan, A.; Neergârd, K.; Zamick, L.

2017-12-01

Calculations in the sd and pf shells reported some time ago by Satuła et al. [Phys. Lett. B 407, 103 (1997), 10.1016/S0370-2693(97)00711-9] are redone for an extended analysis of the results. As in the original work, we do calculations for one mass number in each shell and consider in each case the sequence of lowest energies for isospins 0, 2, and 4, briefly the symmetry spectrum. Following further the original work, we study how this spectrum changes when parts of the two-nucleon interaction are turned off. The variation of its width is explored in detail. A differential combination ɛW of the three energies was taken in the original work as a measure of the so-called Wigner term in semiempirical mass formulas, and it was found to decrease drastically when the two-nucleon interaction in the channel of zero isospin is turned off. Our analysis shows that the width of the symmetry spectrum experiences an equally drastic decrease, which can be explained qualitatively in terms of schematic approximations. We therefore suggest that the decrease of ɛW be seen mainly as a side effect of a narrowing of the symmetry spectrum rather than an independent manifestation of the two-nucleon interaction in the channel of zero isospin.

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA

Directory of Open Access Journals (Sweden)

Hong Zhang

2018-01-01

Full Text Available DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc., which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA. The structural characterization of DNA complexes remains, however, cumbersome at the experimental level. In this contribution, we employed all-atom molecular dynamics simulations to determine the standard binding free energy of DNA with netropsin, a well-characterized antiviral and antimicrobial drug, which associates to the minor groove of double-stranded DNA. To overcome the sampling limitations of classical molecular dynamics simulations, which cannot capture the large change in configurational entropy that accompanies binding, we resort to a series of potentials of mean force calculations involving a set of geometrical restraints acting on collective variables.

Highly efficient photocatalytic conversion of solar energy to hydrogen by WO3/BiVO4 core-shell heterojunction nanorods

Science.gov (United States)

Kosar, Sonya; Pihosh, Yuriy; Bekarevich, Raman; Mitsuishi, Kazutaka; Mawatari, Kazuma; Kazoe, Yutaka; Kitamori, Takehiko; Tosa, Masahiro; Tarasov, Alexey B.; Goodilin, Eugene A.; Struk, Yaroslav M.; Kondo, Michio; Turkevych, Ivan

2018-04-01

Photocatalytic splitting of water under solar light has proved itself to be a promising approach toward the utilization of solar energy and the generation of environmentally friendly fuel in a form of hydrogen. In this work, we demonstrate highly efficient solar-to-hydrogen conversion efficiency of 7.7% by photovoltaic-photoelectrochemical (PV-PEC) device based on hybrid MAPbI3 perovskite PV cell and WO3/BiVO4 core-shell nanorods PEC cell tandem that utilizes spectral splitting approach. Although BiVO4 is characterized by intrinsically high recombination rate of photogenerated carriers, this is not an issue for WO3/BiVO4 core-shell nanorods, where highly conductive WO3 cores are combined with extremely thin absorber BiVO4 shell layer. Since the BiVO4 layer is thinner than the characteristic carrier diffusion length, the photogenerated charge carriers are separated at the WO3/BiVO4 heterojunction before their recombination. Also, such architecture provides sufficient optical thickness even for extremely thin BiVO4 layer due to efficient light trapping in the core-shell WO3/BiVO4 nanorods with high aspect ratio. We also demonstrate that the concept of fill factor can be used to compare I-V characteristics of different photoanodes regarding their optimization for PV/PEC tandem devices.

Binding energy and dephasing of biexcitons in In0.18Ga0.82As/GaAs single quantum wells

DEFF Research Database (Denmark)

Borri, Paola; Langbein, Wolfgang Werner; Hvam, Jørn Märcher

1999-01-01

Biexciton binding energies and biexciton dephasing in In0.18Ga0.82As/GaAs single quantum wells have been measured by time-integrated and spectrally resolved four-wave mixing. The biexciton binding energy increases from 1.5 to 2.6 meV for well widths increasing from 1 to 4 nm. The ratio between...... exciton and biexciton binding energy changes from 0.23 to 0.3 with increasing inhomogeneous broadening, corresponding to increasing well width. From the temperature dependence of the exciton and biexciton four-wave mixing signal decay, we have deduced the acoustic-phonon scattering of the exciton...

Effects of the microbubble shell physicochemical properties on ultrasound-mediated drug delivery to the brain.